Entering Link 1 = C:\G09W\l1.exe PID= 4916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Butadiene\buta_hf_321G\buta_diels_HF_AM1_IRC_200.chk ---------------------------------------------------- # irc=(maxpoints=200,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=200,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------------------- buta_diels_am1_IRC_rev0for -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37886 -1.41517 0.51163 H -0.08667 -1.04803 1.50744 H -0.26371 -2.49869 0.36911 C -1.25354 -0.7024 -0.28617 H -1.84007 -1.22793 -1.05677 C -1.25796 0.695 -0.28621 H -1.8476 1.21673 -1.057 C -0.38806 1.41316 0.51167 H -0.27913 2.49725 0.36892 H -0.09345 1.04777 1.50738 C 1.45441 0.69566 -0.25207 H 1.29835 1.24516 -1.19171 H 1.99548 1.24796 0.53072 C 1.45861 -0.68729 -0.25183 H 1.30608 -1.23798 -1.19137 H 2.00309 -1.23594 0.53121 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378856 -1.415172 0.511628 2 1 0 -0.086667 -1.048032 1.507441 3 1 0 -0.263711 -2.498692 0.369108 4 6 0 -1.253542 -0.702401 -0.286171 5 1 0 -1.840071 -1.227927 -1.056769 6 6 0 -1.257963 0.694999 -0.286210 7 1 0 -1.847599 1.216728 -1.056995 8 6 0 -0.388062 1.413160 0.511670 9 1 0 -0.279130 2.497251 0.368923 10 1 0 -0.093452 1.047773 1.507382 11 6 0 1.454414 0.695658 -0.252074 12 1 0 1.298352 1.245158 -1.191706 13 1 0 1.995485 1.247956 0.530715 14 6 0 1.458612 -0.687293 -0.251832 15 1 0 1.306083 -1.237984 -1.191367 16 1 0 2.003094 -1.235939 0.531207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100823 0.000000 3 H 1.098902 1.852447 0.000000 4 C 1.381883 2.167510 2.153095 0.000000 5 H 2.151761 3.111585 2.476466 1.101823 0.000000 6 C 2.421197 2.761752 3.408466 1.397407 2.151802 7 H 3.397746 3.847902 4.283319 2.151773 2.444666 8 C 2.828347 2.672052 3.916424 2.420993 3.397598 9 H 3.916295 3.728578 4.995967 3.408284 4.283233 10 H 2.671906 2.095816 3.728548 2.761476 3.847643 11 C 2.898228 2.917410 3.679905 3.047746 3.898890 12 H 3.576552 3.802945 4.346561 3.335437 3.998006 13 H 3.567928 3.249755 4.378065 3.876515 4.833383 14 C 2.118719 2.369190 2.575487 2.712413 3.438244 15 H 2.402209 3.042926 2.547297 2.767292 3.149048 16 H 2.388765 2.314183 2.599852 3.399772 4.158323 6 7 8 9 10 6 C 0.000000 7 H 1.101809 0.000000 8 C 1.381700 2.151638 0.000000 9 H 2.153005 2.476506 1.098861 0.000000 10 H 2.167373 3.111528 1.100792 1.852445 0.000000 11 C 2.712592 3.438416 2.119631 2.576150 2.369718 12 H 2.767190 3.148962 2.402854 2.547891 3.043214 13 H 3.399713 4.158256 2.389342 2.600151 2.314651 14 C 3.048227 3.899310 2.899146 3.680544 2.917909 15 H 3.336175 3.998672 3.577574 4.347343 3.803503 16 H 3.877007 4.833818 3.568717 4.378537 3.250195 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100250 1.858154 0.000000 14 C 1.382958 2.154858 2.155412 0.000000 15 H 2.154820 2.483154 3.101732 1.099660 0.000000 16 H 2.155376 3.101763 2.483906 1.100284 1.858250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3774985 3.8569130 2.4533156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1957023593 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655614466 A.U. after 14 cycles Convg = 0.6991D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.19D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.84D-07 Max=2.63D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.38D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.77D-09 Max=7.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17084 -1.10554 -0.89140 -0.80936 Alpha occ. eigenvalues -- -0.68402 -0.61838 -0.58399 -0.53125 -0.51043 Alpha occ. eigenvalues -- -0.49733 -0.46897 -0.45569 -0.43855 -0.42475 Alpha occ. eigenvalues -- -0.32504 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15321 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16361 0.16850 0.16981 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169183 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897652 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165021 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.878573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897634 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891982 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895345 0.000000 0.000000 0.000000 14 C 0.000000 4.211957 0.000000 0.000000 15 H 0.000000 0.000000 0.891979 0.000000 16 H 0.000000 0.000000 0.000000 0.895345 Mulliken atomic charges: 1 1 C -0.169183 2 H 0.109862 3 H 0.102348 4 C -0.165160 5 H 0.121428 6 C -0.165021 7 H 0.121427 8 C -0.169267 9 H 0.102366 10 H 0.109883 11 C -0.212076 12 H 0.108018 13 H 0.104655 14 C -0.211957 15 H 0.108021 16 H 0.104655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043027 4 C -0.043732 6 C -0.043594 8 C 0.042982 11 C 0.000598 14 C 0.000719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032573 2 H 0.044790 3 H 0.067235 4 C -0.169018 5 H 0.101522 6 C -0.168717 7 H 0.101505 8 C -0.032842 9 H 0.067238 10 H 0.044844 11 C -0.129129 12 H 0.052512 13 H 0.064610 14 C -0.129183 15 H 0.052539 16 H 0.064629 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079452 2 H 0.000000 3 H 0.000000 4 C -0.067496 5 H 0.000000 6 C -0.067213 7 H 0.000000 8 C 0.079239 9 H 0.000000 10 H 0.000000 11 C -0.012008 12 H 0.000000 13 H 0.000000 14 C -0.012014 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= 0.0013 Z= 0.1261 Tot= 0.5606 N-N= 1.421957023593D+02 E-N=-2.403587713135D+02 KE=-2.140088013707D+01 Exact polarizability: 66.792 -0.028 74.351 8.375 0.028 41.023 Approx polarizability: 55.388 -0.025 63.261 7.282 0.025 28.352 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095507 -0.000054319 0.000124108 2 1 0.000049960 0.000015187 -0.000035713 3 1 -0.000010059 -0.000000220 -0.000011923 4 6 0.000060150 -0.000041051 -0.000109794 5 1 -0.000021735 -0.000033624 0.000004376 6 6 -0.000005131 -0.000073801 -0.000186248 7 1 -0.000036930 0.000039763 -0.000004002 8 6 0.000059877 0.000120343 0.000179640 9 1 -0.000016971 0.000024785 -0.000005410 10 1 0.000064233 -0.000014595 -0.000025559 11 6 -0.000106620 -0.000019157 0.000084271 12 1 -0.000000155 -0.000028384 0.000003501 13 1 0.000074704 -0.000066042 -0.000040913 14 6 -0.000115772 0.000034767 0.000081419 15 1 0.000016594 0.000026831 0.000003800 16 1 0.000083361 0.000069517 -0.000061553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186248 RMS 0.000067573 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 0.2496 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 -0.368825 -1.419758 0.519766 2 1 0 -0.046134 -1.043732 1.502908 3 1 0 -0.241200 -2.501351 0.375583 4 6 0 -1.225345 -0.707268 -0.280171 5 1 0 -1.807424 -1.225140 -1.059645 6 6 0 -1.229794 0.700028 -0.280213 7 1 0 -1.814926 1.214133 -1.059873 8 6 0 -0.378037 1.417794 0.519802 9 1 0 -0.256646 2.500038 0.375406 10 1 0 -0.052901 1.043715 1.502850 11 6 0 1.496294 0.688888 -0.254406 12 1 0 1.313180 1.248384 -1.183371 13 1 0 2.010595 1.251309 0.539337 14 6 0 1.500472 -0.680273 -0.254172 15 1 0 1.320922 -1.241133 -1.183031 16 1 0 2.018232 -1.239208 0.539829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100951 0.000000 3 H 1.098599 1.852988 0.000000 4 C 1.371556 2.164051 2.148787 0.000000 5 H 2.145223 3.114760 2.478235 1.102084 0.000000 6 C 2.423783 2.760664 3.414119 1.407303 2.155793 7 H 3.394679 3.846352 4.282752 2.155765 2.439285 8 C 2.837568 2.671286 3.924185 2.423588 3.394540 9 H 3.924057 3.724766 5.001413 3.413938 4.282667 10 H 2.671135 2.087457 3.724739 2.760385 3.846093 11 C 2.919658 2.910190 3.686923 3.058960 3.902111 12 H 3.584522 3.783863 4.348212 3.329332 3.983943 13 H 3.577237 3.228903 4.379482 3.870262 4.823569 14 C 2.154087 2.368844 2.597371 2.726075 3.447875 15 H 2.405549 3.020277 2.541191 2.753841 3.130819 16 H 2.393960 2.286337 2.593264 3.387647 4.146584 6 7 8 9 10 6 C 0.000000 7 H 1.102068 0.000000 8 C 1.371387 2.145111 0.000000 9 H 2.148695 2.478268 1.098561 0.000000 10 H 2.163911 3.114695 1.100923 1.852976 0.000000 11 C 2.726233 3.448019 2.154952 2.598023 2.369357 12 H 2.753744 3.130730 2.406182 2.541806 3.020571 13 H 3.387580 4.146501 2.394507 2.593565 2.286803 14 C 3.059455 3.902537 2.920569 3.687576 2.910709 15 H 3.330065 3.984600 3.585525 4.349000 3.784425 16 H 3.870759 4.824005 3.578012 4.379962 3.229356 11 12 13 14 15 11 C 0.000000 12 H 1.099792 0.000000 13 H 1.100387 1.858527 0.000000 14 C 1.369168 2.149002 2.149627 0.000000 15 H 2.148972 2.489529 3.107164 1.099809 0.000000 16 H 2.149601 3.107190 2.490529 1.100418 1.858626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3633907 3.8215422 2.4367272 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0921420781 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110709968567 A.U. after 12 cycles Convg = 0.4131D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.59D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.69D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.56D-05 Max=8.24D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.96D-06 Max=9.00D-06 LinEq1: Iter= 7 NonCon= 51 RMS=2.60D-07 Max=2.28D-06 LinEq1: Iter= 8 NonCon= 14 RMS=4.77D-08 Max=4.00D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.83D-09 Max=6.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010560861 -0.003654345 0.003781052 2 1 0.000666487 0.000098227 -0.000766550 3 1 -0.000354940 -0.000172895 0.000202171 4 6 0.000623024 -0.002745005 0.000781341 5 1 0.000299526 0.000145808 -0.000310517 6 6 0.000542436 0.002632736 0.000702335 7 1 0.000285982 -0.000137638 -0.000318967 8 6 -0.010411797 0.003654020 0.003831537 9 1 -0.000363525 0.000195519 0.000209100 10 1 0.000680636 -0.000093715 -0.000755664 11 6 0.010409702 -0.002875100 -0.004106744 12 1 -0.000549192 -0.000009232 0.000422728 13 1 -0.000571413 -0.000037948 0.000020261 14 6 0.010398990 0.002957502 -0.004115106 15 1 -0.000532822 0.000004458 0.000423618 16 1 -0.000562232 0.000037607 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010560861 RMS 0.003426858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 -0.385392 -1.425327 0.524972 2 1 0 -0.033186 -1.040629 1.494098 3 1 0 -0.248674 -2.505342 0.379795 4 6 0 -1.224176 -0.711659 -0.278752 5 1 0 -1.802529 -1.222751 -1.065643 6 6 0 -1.228648 0.704351 -0.278810 7 1 0 -1.810117 1.211735 -1.065804 8 6 0 -0.394465 1.423279 0.524984 9 1 0 -0.264271 2.504075 0.379706 10 1 0 -0.039757 1.040746 1.494044 11 6 0 1.512295 0.683628 -0.260717 12 1 0 1.302735 1.250773 -1.179094 13 1 0 2.002651 1.253431 0.542372 14 6 0 1.516474 -0.674871 -0.260516 15 1 0 1.310649 -1.243551 -1.178797 16 1 0 2.010445 -1.241367 0.542709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100567 0.000000 3 H 1.098271 1.852968 0.000000 4 C 1.363397 2.160943 2.145363 0.000000 5 H 2.139946 3.117052 2.479677 1.102227 0.000000 6 C 2.427484 2.759944 3.419977 1.416018 2.159205 7 H 3.393303 3.844961 4.283050 2.159218 2.434497 8 C 2.848620 2.672180 3.934005 2.427421 3.393260 9 H 3.933952 3.722929 5.009441 3.419932 4.283048 10 H 2.672093 2.081385 3.722893 2.759815 3.844838 11 C 2.943844 2.905332 3.698757 3.071714 3.907716 12 H 3.593762 3.765788 4.352632 3.323707 3.971631 13 H 3.588704 3.211406 4.384435 3.866295 4.816283 14 C 2.190267 2.369366 2.622284 2.740957 3.458928 15 H 2.410897 2.998572 2.540239 2.741956 3.115303 16 H 2.402955 2.263154 2.593799 3.379077 4.138347 6 7 8 9 10 6 C 0.000000 7 H 1.102226 0.000000 8 C 1.363380 2.139960 0.000000 9 H 2.145384 2.479775 1.098261 0.000000 10 H 2.160934 3.117088 1.100558 1.852968 0.000000 11 C 2.741081 3.459116 2.190923 2.623043 2.369722 12 H 2.741712 3.115157 2.411250 2.540891 2.998676 13 H 3.378924 4.138257 2.403189 2.594129 2.263260 14 C 3.072179 3.908194 2.944644 3.699545 2.905800 15 H 3.324504 3.972452 3.594755 4.353619 3.766389 16 H 3.866838 4.816816 3.589463 4.385115 3.211916 11 12 13 14 15 11 C 0.000000 12 H 1.099538 0.000000 13 H 1.100035 1.858314 0.000000 14 C 1.358506 2.144195 2.144608 0.000000 15 H 2.144190 2.494336 3.110660 1.099546 0.000000 16 H 2.144587 3.110662 2.494810 1.100044 1.858306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3443983 3.7815907 2.4172763 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9452705357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108381819497 A.U. after 13 cycles Convg = 0.3431D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.70D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.89D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.29D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.13D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=9.10D-06 LinEq1: Iter= 7 NonCon= 48 RMS=2.00D-07 Max=1.51D-06 LinEq1: Iter= 8 NonCon= 7 RMS=3.57D-08 Max=2.89D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.78D-09 Max=3.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016284471 -0.005946555 0.005851265 2 1 0.000877288 0.000109055 -0.000925412 3 1 -0.000749409 -0.000375139 0.000429746 4 6 0.000614825 -0.003606467 0.001133787 5 1 0.000423849 0.000254062 -0.000493919 6 6 0.000611480 0.003602635 0.001146261 7 1 0.000424198 -0.000251427 -0.000491279 8 6 -0.016269773 0.005830525 0.005821953 9 1 -0.000753578 0.000371441 0.000429636 10 1 0.000881214 -0.000102420 -0.000926838 11 6 0.016563168 -0.003929098 -0.006595913 12 1 -0.000744716 0.000093543 0.000487502 13 1 -0.000711481 0.000125445 0.000131100 14 6 0.016569329 0.004051469 -0.006613461 15 1 -0.000743977 -0.000096905 0.000484667 16 1 -0.000707947 -0.000130165 0.000130905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016569329 RMS 0.005349065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.49880 # 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 -0.401712 -1.431321 0.530592 2 1 0 -0.022784 -1.038899 1.486062 3 1 0 -0.258912 -2.510265 0.385328 4 6 0 -1.223592 -0.715252 -0.277594 5 1 0 -1.798075 -1.219989 -1.071591 6 6 0 -1.228074 0.707941 -0.277645 7 1 0 -1.805653 1.209003 -1.071723 8 6 0 -0.410776 1.429161 0.530582 9 1 0 -0.274555 2.508937 0.385235 10 1 0 -0.029315 1.039091 1.485997 11 6 0 1.528880 0.679567 -0.267269 12 1 0 1.294490 1.252957 -1.175453 13 1 0 1.996132 1.255780 0.544671 14 6 0 1.533062 -0.670692 -0.267083 15 1 0 1.302419 -1.245768 -1.175169 16 1 0 2.003958 -1.243751 0.544996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100229 0.000000 3 H 1.098004 1.852644 0.000000 4 C 1.356985 2.158047 2.142929 0.000000 5 H 2.135763 3.118659 2.481219 1.102370 0.000000 6 C 2.431576 2.759499 3.425734 1.423200 2.161519 7 H 3.392607 3.843689 4.283499 2.161526 2.429004 8 C 2.860497 2.674846 3.945027 2.431527 3.392573 9 H 3.944988 3.723217 5.019226 3.425698 4.283496 10 H 2.674773 2.078000 3.723186 2.759397 3.843593 11 C 2.969784 2.904299 3.714446 3.085729 3.914572 12 H 3.604586 3.751197 4.360153 3.319749 3.961086 13 H 3.601439 3.198092 4.392460 3.863639 4.810170 14 C 2.226700 2.372709 2.649687 2.757033 3.470653 15 H 2.418287 2.980119 2.543985 2.732731 3.102330 16 H 2.413014 2.243937 2.598102 3.372394 4.131509 6 7 8 9 10 6 C 0.000000 7 H 1.102371 0.000000 8 C 1.356969 2.135774 0.000000 9 H 2.142941 2.481293 1.097997 0.000000 10 H 2.158036 3.118683 1.100221 1.852638 0.000000 11 C 2.757119 3.470815 2.227268 2.650421 2.373008 12 H 2.732477 3.102190 2.418581 2.544628 2.980187 13 H 3.372215 4.131403 2.413186 2.598430 2.243988 14 C 3.086196 3.915063 2.970548 3.715243 2.904766 15 H 3.320530 3.961908 3.605533 4.361137 3.751786 16 H 3.864177 4.810709 3.602167 4.393155 3.198601 11 12 13 14 15 11 C 0.000000 12 H 1.099324 0.000000 13 H 1.099815 1.857723 0.000000 14 C 1.350265 2.140672 2.141184 0.000000 15 H 2.140674 2.498738 3.113974 1.099332 0.000000 16 H 2.141174 3.113975 2.499543 1.099823 1.857722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3226545 3.7381102 2.3959201 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7638188238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.105396304934 A.U. after 12 cycles Convg = 0.8460D-08 -V/T = 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.48D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.31D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.63D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.61D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.42D-06 Max=5.61D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.20D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.50D-07 Max=8.98D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.47D-08 Max=1.98D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=2.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018326179 -0.007184018 0.007009283 2 1 0.000801764 0.000025068 -0.000888937 3 1 -0.001164695 -0.000532629 0.000620540 4 6 0.000194594 -0.003363469 0.000929105 5 1 0.000404694 0.000284018 -0.000533260 6 6 0.000186115 0.003355639 0.000934903 7 1 0.000405800 -0.000281242 -0.000530931 8 6 -0.018319421 0.007059891 0.006985819 9 1 -0.001168965 0.000525585 0.000620079 10 1 0.000804672 -0.000019284 -0.000889503 11 6 0.019220720 -0.003327284 -0.007598905 12 1 -0.000618950 0.000100798 0.000424800 13 1 -0.000517261 0.000131997 0.000054712 14 6 0.019230271 0.003462333 -0.007615035 15 1 -0.000618218 -0.000102800 0.000424060 16 1 -0.000514941 -0.000134601 0.000053269 ------------------------------------------------------------------- Cartesian Forces: Max 0.019230271 RMS 0.006094648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.74818 # 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 -0.417827 -1.437682 0.536618 2 1 0 -0.014768 -1.038568 1.479015 3 1 0 -0.272739 -2.516238 0.392397 4 6 0 -1.223488 -0.718123 -0.276791 5 1 0 -1.794402 -1.217212 -1.077127 6 6 0 -1.227978 0.710806 -0.276837 7 1 0 -1.801968 1.206252 -1.077236 8 6 0 -0.426889 1.435413 0.536588 9 1 0 -0.288425 2.514826 0.392297 10 1 0 -0.021271 1.038817 1.478944 11 6 0 1.545827 0.676641 -0.273927 12 1 0 1.288889 1.254755 -1.172726 13 1 0 1.992708 1.257778 0.545604 14 6 0 1.550016 -0.667647 -0.273754 15 1 0 1.296829 -1.247584 -1.172451 16 1 0 2.000560 -1.245765 0.545916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099937 0.000000 3 H 1.097786 1.852242 0.000000 4 C 1.352216 2.155584 2.141250 0.000000 5 H 2.132543 3.119756 2.482424 1.102529 0.000000 6 C 2.435992 2.759566 3.431351 1.428936 2.162996 7 H 3.392752 3.842880 4.284309 2.163001 2.423476 8 C 2.873110 2.679290 3.957285 2.435955 3.392726 9 H 3.957258 3.725916 5.031089 3.431323 4.284306 10 H 2.679232 2.077395 3.725888 2.759488 3.842807 11 C 2.997212 2.906923 3.734387 3.100723 3.922874 12 H 3.617175 3.740399 4.371348 3.317678 3.953030 13 H 3.616112 3.189737 4.404421 3.863216 4.806354 14 C 2.263197 2.378724 2.680202 2.773964 3.483182 15 H 2.428394 2.965509 2.553776 2.726634 3.092849 16 H 2.426008 2.230504 2.608747 3.368937 4.127569 6 7 8 9 10 6 C 0.000000 7 H 1.102529 0.000000 8 C 1.352206 2.132554 0.000000 9 H 2.141259 2.482480 1.097781 0.000000 10 H 2.155575 3.119772 1.099931 1.852235 0.000000 11 C 2.774017 3.483322 2.263687 2.680906 2.378976 12 H 2.726375 3.092713 2.428639 2.554407 2.965553 13 H 3.368740 4.127449 2.426126 2.609068 2.230511 14 C 3.101192 3.923376 2.997944 3.735187 2.907390 15 H 3.318443 3.953849 3.618078 4.372321 3.740977 16 H 3.863748 4.806894 3.616809 4.405121 3.190244 11 12 13 14 15 11 C 0.000000 12 H 1.099124 0.000000 13 H 1.099571 1.856887 0.000000 14 C 1.344295 2.138216 2.138829 0.000000 15 H 2.138220 2.502352 3.116537 1.099129 0.000000 16 H 2.138824 3.116537 2.503555 1.099577 1.856886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2984396 3.6914136 2.3728394 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5463804950 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.102242304283 A.U. after 12 cycles Convg = 0.4282D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.87D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.13D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.58D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.61D-07 Max=4.83D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.16D-07 Max=8.41D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.67D-08 Max=1.18D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018086912 -0.007435318 0.007267624 2 1 0.000574817 -0.000103127 -0.000745683 3 1 -0.001521584 -0.000631165 0.000767386 4 6 -0.000249378 -0.002669589 0.000629459 5 1 0.000319806 0.000277791 -0.000488618 6 6 -0.000254985 0.002661068 0.000633994 7 1 0.000321108 -0.000275414 -0.000486756 8 6 -0.018089276 0.007313666 0.007247205 9 1 -0.001525663 0.000621649 0.000766640 10 1 0.000576499 0.000107278 -0.000746112 11 6 0.019499997 -0.002308833 -0.007664098 12 1 -0.000353830 0.000083212 0.000302617 13 1 -0.000185255 0.000120365 -0.000053544 14 6 0.019511181 0.002443226 -0.007677470 15 1 -0.000353294 -0.000083840 0.000302065 16 1 -0.000183232 -0.000120969 -0.000054710 ------------------------------------------------------------------- Cartesian Forces: Max 0.019511181 RMS 0.006095267 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= -0.0028020020 Current lowest Hessian eigenvalue = 0.0001582765 Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.99755 # 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 -0.433672 -1.444202 0.542852 2 1 0 -0.009198 -1.039699 1.473157 3 1 0 -0.290377 -2.523149 0.401006 4 6 0 -1.223773 -0.720369 -0.276246 5 1 0 -1.791620 -1.214476 -1.082083 6 6 0 -1.228268 0.713045 -0.276289 7 1 0 -1.799172 1.203537 -1.082173 8 6 0 -0.442739 1.441827 0.542806 9 1 0 -0.306104 2.521626 0.400897 10 1 0 -0.015685 1.039989 1.473080 11 6 0 1.562969 0.674615 -0.280614 12 1 0 1.286182 1.256198 -1.171021 13 1 0 1.992649 1.259460 0.545144 14 6 0 1.567165 -0.665505 -0.280452 15 1 0 1.294130 -1.249030 -1.170751 16 1 0 2.000524 -1.247440 0.545445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099667 0.000000 3 H 1.097625 1.851809 0.000000 4 C 1.348746 2.153503 2.140073 0.000000 5 H 2.130073 3.120389 2.483125 1.102708 0.000000 6 C 2.440510 2.760218 3.436760 1.433421 2.163794 7 H 3.393498 3.842633 4.285380 2.163798 2.418025 8 C 2.886044 2.685420 3.970435 2.440482 3.393478 9 H 3.970418 3.731076 5.044800 3.436739 4.285376 10 H 2.685375 2.079697 3.731052 2.760159 3.842579 11 C 3.025567 2.913124 3.758350 3.116397 3.932465 12 H 3.631449 3.733742 4.386373 3.317727 3.947785 13 H 3.632744 3.186648 4.420533 3.865200 4.805093 14 C 2.299467 2.387485 2.713980 2.791480 3.496486 15 H 2.441276 2.955120 2.569915 2.723868 3.087217 16 H 2.442137 2.223238 2.626123 3.368838 4.126777 6 7 8 9 10 6 C 0.000000 7 H 1.102708 0.000000 8 C 1.348739 2.130083 0.000000 9 H 2.140078 2.483165 1.097622 0.000000 10 H 2.153495 3.120400 1.099663 1.851802 0.000000 11 C 2.791504 3.496605 2.299890 2.714653 2.387696 12 H 2.723604 3.087082 2.441481 2.570527 2.955144 13 H 3.368624 4.126645 2.442208 2.626431 2.223205 14 C 3.116867 3.932976 3.026270 3.759145 2.913588 15 H 3.318477 3.948601 3.632314 4.387331 3.734310 16 H 3.865727 4.805635 3.633414 4.421232 3.187152 11 12 13 14 15 11 C 0.000000 12 H 1.098942 0.000000 13 H 1.099338 1.855891 0.000000 14 C 1.340126 2.136588 2.137319 0.000000 15 H 2.136593 2.505241 3.118452 1.098947 0.000000 16 H 2.137317 3.118452 2.506912 1.099343 1.855889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2727728 3.6423231 2.3485104 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2988139235 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.991957199796E-01 A.U. after 11 cycles Convg = 0.7893D-08 -V/T = 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.99D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.16D-05 Max=4.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.91D-06 Max=4.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.93D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.03D-07 Max=5.01D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=6.08D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016687568 -0.007018290 0.006886433 2 1 0.000332573 -0.000219675 -0.000566381 3 1 -0.001769362 -0.000662339 0.000852827 4 6 -0.000565032 -0.001945341 0.000398027 5 1 0.000213789 0.000251504 -0.000400850 6 6 -0.000567650 0.001936334 0.000401280 7 1 0.000215091 -0.000249809 -0.000399410 8 6 -0.016695555 0.006907016 0.006869816 9 1 -0.001773080 0.000651116 0.000851968 10 1 0.000333220 0.000222125 -0.000566789 11 6 0.018404664 -0.001437884 -0.007173666 12 1 -0.000071851 0.000059372 0.000171417 13 1 0.000142781 0.000098603 -0.000155390 14 6 0.018414910 0.001563010 -0.007183909 15 1 -0.000071413 -0.000058512 0.000170971 16 1 0.000144484 -0.000097228 -0.000156345 ------------------------------------------------------------------- Cartesian Forces: Max 0.018414910 RMS 0.005688049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24694 # 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 -0.449213 -1.450696 0.549118 2 1 0 -0.005832 -1.042208 1.468506 3 1 0 -0.311712 -2.530774 0.411007 4 6 0 -1.224357 -0.722105 -0.275866 5 1 0 -1.789809 -1.211833 -1.086313 6 6 0 -1.228854 0.714772 -0.275906 7 1 0 -1.797346 1.200909 -1.086388 8 6 0 -0.458289 1.448217 0.549058 9 1 0 -0.327480 2.529117 0.410888 10 1 0 -0.012314 1.042523 1.468423 11 6 0 1.580166 0.673236 -0.287253 12 1 0 1.286346 1.257325 -1.170337 13 1 0 1.995895 1.260846 0.543385 14 6 0 1.584370 -0.664009 -0.287099 15 1 0 1.294301 -1.250143 -1.170072 16 1 0 2.003789 -1.248801 0.543676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099418 0.000000 3 H 1.097520 1.851403 0.000000 4 C 1.346214 2.151767 2.139158 0.000000 5 H 2.128119 3.120648 2.483212 1.102902 0.000000 6 C 2.444945 2.761473 3.441884 1.436884 2.164078 7 H 3.394606 3.842991 4.286579 2.164081 2.412753 8 C 2.898927 2.693013 3.984082 2.444925 3.394591 9 H 3.984072 3.738499 5.059915 3.441869 4.286574 10 H 2.692980 2.084742 3.738479 2.761432 3.842952 11 C 3.054338 2.922470 3.785823 3.132485 3.943186 12 H 3.647200 3.731095 4.405012 3.319917 3.945444 13 H 3.651169 3.188544 4.440602 3.869533 4.806412 14 C 2.335293 2.398734 2.750870 2.809350 3.510546 15 H 2.456762 2.948843 2.592123 2.724347 3.085485 16 H 2.461302 2.221839 2.650019 3.371941 4.129117 6 7 8 9 10 6 C 0.000000 7 H 1.102902 0.000000 8 C 1.346209 2.128126 0.000000 9 H 2.139161 2.483240 1.097518 0.000000 10 H 2.151761 3.120655 1.099415 1.851397 0.000000 11 C 2.809351 3.510648 2.335661 2.751510 2.398910 12 H 2.724078 3.085350 2.456930 2.592713 2.948849 13 H 3.371712 4.128974 2.461332 2.650309 2.221771 14 C 3.132953 3.943702 3.055014 3.786609 2.922929 15 H 3.320653 3.946257 3.648030 4.405952 3.731651 16 H 3.870054 4.806955 3.651816 4.441296 3.189043 11 12 13 14 15 11 C 0.000000 12 H 1.098784 0.000000 13 H 1.099124 1.854808 0.000000 14 C 1.337252 2.135522 2.136381 0.000000 15 H 2.135527 2.507481 3.119813 1.098787 0.000000 16 H 2.136381 3.119813 2.509659 1.099127 1.854806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2466641 3.5916761 2.3234041 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0286408874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.963920782811E-01 A.U. after 11 cycles Convg = 0.5447D-08 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.09D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.39D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.36D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.39D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.64D-08 Max=4.67D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=6.25D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.32D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014814363 -0.006240547 0.006151800 2 1 0.000141688 -0.000300570 -0.000404371 3 1 -0.001888035 -0.000632573 0.000875281 4 6 -0.000744614 -0.001352343 0.000262261 5 1 0.000110249 0.000216379 -0.000300452 6 6 -0.000745079 0.001343390 0.000264367 7 1 0.000111464 -0.000215401 -0.000299398 8 6 -0.014825388 0.006142626 0.006138969 9 1 -0.001891224 0.000620525 0.000874421 10 1 0.000141539 0.000301666 -0.000404787 11 6 0.016643429 -0.000852296 -0.006410372 12 1 0.000157954 0.000038591 0.000060728 13 1 0.000395883 0.000076158 -0.000225195 14 6 0.016650998 0.000964244 -0.006417672 15 1 0.000158271 -0.000036562 0.000060356 16 1 0.000397228 -0.000073289 -0.000225936 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650998 RMS 0.005093570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49636 # 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 -0.464445 -1.457024 0.555286 2 1 0 -0.004228 -1.045907 1.464902 3 1 0 -0.336325 -2.538822 0.422133 4 6 0 -1.225183 -0.723440 -0.275575 5 1 0 -1.789028 -1.209317 -1.089728 6 6 0 -1.229681 0.716098 -0.275613 7 1 0 -1.796550 1.198400 -1.089791 8 6 0 -0.473534 1.454445 0.555213 9 1 0 -0.352133 2.537010 0.422003 10 1 0 -0.010714 1.046234 1.464814 11 6 0 1.597341 0.672289 -0.293788 12 1 0 1.289125 1.258190 -1.170575 13 1 0 2.002118 1.261966 0.540533 14 6 0 1.601549 -0.662947 -0.293640 15 1 0 1.297086 -1.250979 -1.170315 16 1 0 2.010029 -1.249878 0.540815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099190 0.000000 3 H 1.097466 1.851068 0.000000 4 C 1.344321 2.150343 2.138335 0.000000 5 H 2.126488 3.120632 2.482670 1.103106 0.000000 6 C 2.449171 2.763293 3.446656 1.439544 2.163994 7 H 3.395889 3.843929 4.287774 2.163996 2.407728 8 C 2.911483 2.701766 3.997839 2.449156 3.395877 9 H 3.997835 3.747795 5.075857 3.446645 4.287768 10 H 2.701743 2.092151 3.747778 2.763265 3.843903 11 C 3.083157 2.934316 3.816129 3.148814 3.954927 12 H 3.664149 3.731938 4.426749 3.324098 3.945903 13 H 3.671112 3.194709 4.464116 3.875996 4.810174 14 C 2.370562 2.411980 2.790448 2.827437 3.525377 15 H 2.474499 2.946157 2.619630 2.727764 3.087447 16 H 2.483171 2.225482 2.679709 3.377903 4.134386 6 7 8 9 10 6 C 0.000000 7 H 1.103106 0.000000 8 C 1.344317 2.126493 0.000000 9 H 2.138336 2.482688 1.097465 0.000000 10 H 2.150339 3.120637 1.099187 1.851063 0.000000 11 C 2.827420 3.525466 2.370884 2.791055 2.412126 12 H 2.727490 3.087311 2.474636 2.620193 2.946147 13 H 3.377661 4.134233 2.483167 2.679979 2.225383 14 C 3.149278 3.955445 3.083807 3.816902 2.934766 15 H 3.324821 3.946711 3.664950 4.427670 3.732483 16 H 3.876511 4.810716 3.671737 4.464800 3.195200 11 12 13 14 15 11 C 0.000000 12 H 1.098651 0.000000 13 H 1.098934 1.853716 0.000000 14 C 1.335242 2.134805 2.135788 0.000000 15 H 2.134810 2.509182 3.120731 1.098653 0.000000 16 H 2.135790 3.120731 2.511856 1.098936 1.853714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2209391 3.5401595 2.2978968 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7431696101 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.938865602206E-01 A.U. after 11 cycles Convg = 0.3864D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.04D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.74D-05 Max=4.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.90D-06 Max=3.85D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.94D-07 Max=3.90D-06 LinEq1: Iter= 7 NonCon= 13 RMS=9.13D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=6.04D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.20D-09 Max=5.41D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012845916 -0.005334789 0.005287840 2 1 0.000018470 -0.000341326 -0.000282641 3 1 -0.001883999 -0.000557733 0.000844324 4 6 -0.000837017 -0.000915215 0.000196148 5 1 0.000020521 0.000179914 -0.000206184 6 6 -0.000836243 0.000906657 0.000197300 7 1 0.000021621 -0.000179584 -0.000205468 8 6 -0.012858108 0.005250554 0.005278325 9 1 -0.001886559 0.000545692 0.000843547 10 1 0.000017759 0.000341525 -0.000283050 11 6 0.014664522 -0.000500918 -0.005555524 12 1 0.000312589 0.000023342 -0.000018007 13 1 0.000554861 0.000056184 -0.000258707 14 6 0.014668928 0.000598680 -0.005560356 15 1 0.000312747 -0.000020580 -0.000018300 16 1 0.000555825 -0.000052404 -0.000259248 ------------------------------------------------------------------- Cartesian Forces: Max 0.014668928 RMS 0.004445485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.74580 # 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 -0.479391 -1.463101 0.561277 2 1 0 -0.003889 -1.050546 1.462085 3 1 0 -0.363579 -2.546986 0.434055 4 6 0 -1.226238 -0.724467 -0.275319 5 1 0 -1.789319 -1.206944 -1.092299 6 6 0 -1.230735 0.717114 -0.275357 7 1 0 -1.796826 1.196028 -1.092353 8 6 0 -0.488495 1.460424 0.561194 9 1 0 -0.379424 2.545001 0.433915 10 1 0 -0.010385 1.050875 1.461991 11 6 0 1.614476 0.671618 -0.300181 12 1 0 1.294136 1.258849 -1.171579 13 1 0 2.010878 1.262851 0.536839 14 6 0 1.618687 -0.662162 -0.300039 15 1 0 1.302100 -1.251596 -1.171323 16 1 0 2.018800 -1.250704 0.537115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098981 0.000000 3 H 1.097453 1.850826 0.000000 4 C 1.342853 2.149195 2.137514 0.000000 5 H 2.125051 3.120432 2.481573 1.103313 0.000000 6 C 2.453123 2.765588 3.451025 1.441588 2.163657 7 H 3.397219 3.845370 4.288854 2.163658 2.402984 8 C 2.923539 2.711350 4.011372 2.453114 3.397210 9 H 4.011370 3.758472 5.092011 3.451018 4.288848 10 H 2.711334 2.101431 3.758458 2.765572 3.845355 11 C 3.111818 2.947971 3.848534 3.165332 3.967652 12 H 3.682011 3.735553 4.450895 3.330032 3.948939 13 H 3.692269 3.204242 4.490375 3.884321 4.816168 14 C 2.405264 2.426659 2.832108 2.845714 3.541040 15 H 2.494062 2.946331 2.651370 2.733712 3.092752 16 H 2.507320 2.233137 2.714167 3.386332 4.142303 6 7 8 9 10 6 C 0.000000 7 H 1.103313 0.000000 8 C 1.342851 2.125054 0.000000 9 H 2.137514 2.481582 1.097453 0.000000 10 H 2.149193 3.120435 1.098979 1.850821 0.000000 11 C 2.845683 3.541119 2.405549 2.832684 2.426780 12 H 2.733435 3.092616 2.494175 2.651905 2.946306 13 H 3.386081 4.142142 2.507287 2.714414 2.233012 14 C 3.165788 3.968168 3.112444 3.849289 2.948410 15 H 3.330740 3.949740 3.682784 4.451793 3.736086 16 H 3.884829 4.816707 3.692874 4.491047 3.204724 11 12 13 14 15 11 C 0.000000 12 H 1.098540 0.000000 13 H 1.098770 1.852681 0.000000 14 C 1.333787 2.134291 2.135382 0.000000 15 H 2.134296 2.510458 3.121318 1.098542 0.000000 16 H 2.135384 3.121318 2.513567 1.098771 1.852678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1961800 3.4882224 2.2722312 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4482844223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.916911071217E-01 A.U. after 11 cycles Convg = 0.3889D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.90D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.23D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.20D-05 Max=3.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.51D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.55D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.67D-08 Max=4.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.84D-09 Max=5.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010971253 -0.004440158 0.004430887 2 1 -0.000048807 -0.000348243 -0.000202113 3 1 -0.001780614 -0.000457416 0.000774885 4 6 -0.000893001 -0.000610831 0.000171378 5 1 -0.000050878 0.000146461 -0.000127439 6 6 -0.000891677 0.000602731 0.000171798 7 1 -0.000049896 -0.000146654 -0.000126997 8 6 -0.010983347 0.004368677 0.004424024 9 1 -0.001782523 0.000446052 0.000774235 10 1 -0.000049867 0.000347927 -0.000202486 11 6 0.012721234 -0.000299450 -0.004714009 12 1 0.000397295 0.000013060 -0.000065431 13 1 0.000631299 0.000039522 -0.000262895 14 6 0.012722861 0.000383615 -0.004716944 15 1 0.000397276 -0.000009956 -0.000065635 16 1 0.000631898 -0.000035339 -0.000263259 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722861 RMS 0.003817268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.99526 # 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 -0.494084 -1.468878 0.567051 2 1 0 -0.004395 -1.055865 1.459782 3 1 0 -0.392715 -2.554977 0.446430 4 6 0 -1.227556 -0.725261 -0.275058 5 1 0 -1.790705 -1.204714 -1.094049 6 6 0 -1.232051 0.717897 -0.275095 7 1 0 -1.798196 1.193791 -1.094097 8 6 0 -0.503205 1.466105 0.566960 9 1 0 -0.408594 2.552807 0.446280 10 1 0 -0.010908 1.056191 1.459682 11 6 0 1.631613 0.671124 -0.306415 12 1 0 1.300985 1.259352 -1.173171 13 1 0 2.021744 1.263529 0.532541 14 6 0 1.635824 -0.661555 -0.306275 15 1 0 1.308949 -1.252047 -1.172917 16 1 0 2.029675 -1.251309 0.532812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098791 0.000000 3 H 1.097469 1.850679 0.000000 4 C 1.341676 2.148276 2.136672 0.000000 5 H 2.123737 3.120114 2.480052 1.103521 0.000000 6 C 2.456784 2.768243 3.454966 1.443164 2.163149 7 H 3.398518 3.847203 4.289739 2.163149 2.398517 8 C 2.934997 2.721448 4.024406 2.456779 3.398511 9 H 4.024406 3.770024 5.107809 3.454961 4.289733 10 H 2.721437 2.112066 3.770012 2.768235 3.847195 11 C 3.140245 2.962847 3.882320 3.182094 3.981381 12 H 3.700525 3.741214 4.476699 3.337486 3.954292 13 H 3.714381 3.216302 4.518630 3.894284 4.824187 14 C 2.439463 2.442285 2.875167 2.864258 3.557627 15 H 2.515041 2.948637 2.686181 2.741808 3.101018 16 H 2.533351 2.243860 2.752269 3.396900 4.152607 6 7 8 9 10 6 C 0.000000 7 H 1.103521 0.000000 8 C 1.341674 2.123739 0.000000 9 H 2.136670 2.480056 1.097468 0.000000 10 H 2.148275 3.120115 1.098790 1.850676 0.000000 11 C 2.864217 3.557698 2.439719 2.875714 2.442386 12 H 2.741529 3.100882 2.515135 2.686691 2.948602 13 H 3.396641 4.152440 2.533296 2.752494 2.243714 14 C 3.182541 3.981892 3.140847 3.883054 2.963272 15 H 3.338179 3.955083 3.701274 4.477574 3.741733 16 H 3.894783 4.824721 3.714968 4.519286 3.216772 11 12 13 14 15 11 C 0.000000 12 H 1.098451 0.000000 13 H 1.098632 1.851747 0.000000 14 C 1.332685 2.133895 2.135063 0.000000 15 H 2.133899 2.511412 3.121664 1.098452 0.000000 16 H 2.135064 3.121664 2.514850 1.098633 1.851744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727663 3.4360720 2.2465230 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1480561277 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.897950353431E-01 A.U. after 11 cycles Convg = 0.3195D-08 -V/T = 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.73D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.22D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.26D-08 Max=3.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009270227 -0.003621752 0.003645645 2 1 -0.000080616 -0.000331226 -0.000152642 3 1 -0.001608458 -0.000349967 0.000682179 4 6 -0.000947414 -0.000406142 0.000170702 5 1 -0.000103132 0.000117891 -0.000067173 6 6 -0.000945955 0.000398362 0.000170607 7 1 -0.000102261 -0.000118465 -0.000066936 8 6 -0.009281413 0.003561634 0.003640773 9 1 -0.001609757 0.000339734 0.000681672 10 1 -0.000081849 0.000330643 -0.000152957 11 6 0.010937952 -0.000183724 -0.003938773 12 1 0.000429341 0.000006367 -0.000088062 13 1 0.000648408 0.000026334 -0.000248142 14 6 0.010937533 0.000255622 -0.003940350 15 1 0.000429157 -0.000003206 -0.000088177 16 1 0.000648692 -0.000022106 -0.000248364 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937952 RMS 0.003243729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.24474 # 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 -0.508558 -1.474320 0.572582 2 1 0 -0.005481 -1.061621 1.457773 3 1 0 -0.422932 -2.562554 0.458914 4 6 0 -1.229218 -0.725880 -0.274753 5 1 0 -1.793187 -1.202616 -1.095041 6 6 0 -1.233711 0.718504 -0.274791 7 1 0 -1.800661 1.191679 -1.095086 8 6 0 -0.517696 1.471453 0.572484 9 1 0 -0.438841 2.560193 0.458755 10 1 0 -0.012016 1.061938 1.457667 11 6 0 1.648835 0.670744 -0.312476 12 1 0 1.309334 1.259738 -1.175183 13 1 0 2.034386 1.264025 0.527829 14 6 0 1.653043 -0.661062 -0.312339 15 1 0 1.317295 -1.252373 -1.174931 16 1 0 2.042319 -1.251723 0.528095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098621 0.000000 3 H 1.097500 1.850618 0.000000 4 C 1.340705 2.147533 2.135822 0.000000 5 H 2.122513 3.119717 2.478267 1.103726 0.000000 6 C 2.460155 2.771131 3.458472 1.444391 2.162528 7 H 3.399735 3.849301 4.290376 2.162528 2.394307 8 C 2.945787 2.731770 4.036719 2.460152 3.399730 9 H 4.036720 3.781980 5.122772 3.458469 4.290369 10 H 2.731764 2.123569 3.781971 2.771129 3.849299 11 C 3.168434 2.978528 3.916820 3.199246 3.996174 12 H 3.719474 3.748320 4.503436 3.346297 3.961723 13 H 3.737258 3.230245 4.548172 3.905762 4.834081 14 C 2.473256 2.458545 2.918934 2.883235 3.575249 15 H 2.537085 2.952499 2.722942 2.751771 3.111905 16 H 2.560958 2.256972 2.792942 3.409404 4.165104 6 7 8 9 10 6 C 0.000000 7 H 1.103726 0.000000 8 C 1.340703 2.122513 0.000000 9 H 2.135820 2.478267 1.097500 0.000000 10 H 2.147533 3.119718 1.098620 1.850615 0.000000 11 C 2.883189 3.575315 2.473490 2.919454 2.458632 12 H 2.751495 3.111771 2.537165 2.723427 2.952456 13 H 3.409143 4.164934 2.560888 2.793148 2.256812 14 C 3.199682 3.996676 3.169013 3.917531 2.978938 15 H 3.346974 3.962501 3.720199 4.504287 3.748823 16 H 3.906251 4.834608 3.737826 4.548810 3.230700 11 12 13 14 15 11 C 0.000000 12 H 1.098380 0.000000 13 H 1.098519 1.850937 0.000000 14 C 1.331812 2.133567 2.134775 0.000000 15 H 2.133570 2.512123 3.121837 1.098381 0.000000 16 H 2.134776 3.121836 2.515761 1.098520 1.850935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1509550 3.3837204 2.2207920 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8449039216 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.881759906628E-01 A.U. after 11 cycles Convg = 0.2748D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.56D-04 Max=4.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=3.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.87D-06 Max=3.42D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.91D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 11 RMS=7.88D-08 Max=3.60D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.06D-09 Max=4.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007765200 -0.002900301 0.002953416 2 1 -0.000094570 -0.000299481 -0.000122016 3 1 -0.001397747 -0.000249405 0.000578888 4 6 -0.001017655 -0.000270986 0.000185133 5 1 -0.000137736 0.000094361 -0.000024443 6 6 -0.001016266 0.000263284 0.000184717 7 1 -0.000136973 -0.000095185 -0.000024348 8 6 -0.007774987 0.002850098 0.002949982 9 1 -0.001398523 0.000240549 0.000578511 10 1 -0.000095836 0.000298768 -0.000122266 11 6 0.009362628 -0.000114972 -0.003251052 12 1 0.000427260 0.000002048 -0.000093718 13 1 0.000628856 0.000016527 -0.000223609 14 6 0.009360908 0.000176171 -0.003251718 15 1 0.000426948 0.000000996 -0.000093754 16 1 0.000628893 -0.000012470 -0.000223724 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362628 RMS 0.002737540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 2.49423 # 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 -0.522827 -1.479390 0.577842 2 1 0 -0.007042 -1.067588 1.455920 3 1 0 -0.453435 -2.569526 0.471173 4 6 0 -1.231355 -0.726370 -0.274363 5 1 0 -1.796757 -1.200642 -1.095362 6 6 0 -1.235846 0.718978 -0.274402 7 1 0 -1.804215 1.189682 -1.095405 8 6 0 -0.531983 1.476432 0.577737 9 1 0 -0.469372 2.566972 0.471006 10 1 0 -0.013602 1.067892 1.455810 11 6 0 1.666246 0.670441 -0.318357 12 1 0 1.318942 1.260036 -1.177470 13 1 0 2.048587 1.264369 0.522839 14 6 0 1.670449 -0.660646 -0.318220 15 1 0 1.326896 -1.252602 -1.177217 16 1 0 2.056519 -1.251976 0.523104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098470 0.000000 3 H 1.097538 1.850625 0.000000 4 C 1.339890 2.146917 2.134996 0.000000 5 H 2.121369 3.119266 2.476366 1.103925 0.000000 6 C 2.463237 2.774129 3.461547 1.445355 2.161836 7 H 3.400832 3.851540 4.290737 2.161836 2.390336 8 C 2.955836 2.742044 4.048123 2.463236 3.400829 9 H 4.048125 3.793920 5.136522 3.461545 4.290731 10 H 2.742040 2.135490 3.793913 2.774130 3.851540 11 C 3.196402 2.994778 3.951430 3.217004 4.012117 12 H 3.738674 3.756435 4.530440 3.356401 3.971052 13 H 3.760772 3.245654 4.578377 3.918750 4.845774 14 C 2.506736 2.475308 2.962744 2.902880 3.594032 15 H 2.559910 2.957538 2.760626 2.763461 3.125157 16 H 2.589930 2.272098 2.835226 3.423790 4.179690 6 7 8 9 10 6 C 0.000000 7 H 1.103926 0.000000 8 C 1.339889 2.121369 0.000000 9 H 2.134994 2.476363 1.097538 0.000000 10 H 2.146917 3.119267 1.098469 1.850623 0.000000 11 C 2.902831 3.594094 2.506953 2.963239 2.475384 12 H 2.763190 3.125027 2.559981 2.761091 2.957491 13 H 3.423529 4.179519 2.589850 2.835415 2.271929 14 C 3.217427 4.012608 3.196959 3.952117 2.995172 15 H 3.357060 3.971813 3.739374 4.531265 3.756922 16 H 3.919227 4.846291 3.761321 4.578995 3.246094 11 12 13 14 15 11 C 0.000000 12 H 1.098324 0.000000 13 H 1.098429 1.850257 0.000000 14 C 1.331094 2.133280 2.134491 0.000000 15 H 2.133283 2.512650 3.121887 1.098325 0.000000 16 H 2.134492 3.121886 2.516357 1.098429 1.850255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1309551 3.3310548 2.1950001 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5400430010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.868057902698E-01 A.U. after 11 cycles Convg = 0.2297D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.54D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.55D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.29D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-05 Max=3.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.61D-06 Max=3.33D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.26D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.51D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=3.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006452647 -0.002276389 0.002355162 2 1 -0.000101167 -0.000259866 -0.000100937 3 1 -0.001173980 -0.000164533 0.000474527 4 6 -0.001106960 -0.000181746 0.000208693 5 1 -0.000157883 0.000075095 0.000003781 6 6 -0.001105717 0.000173873 0.000208119 7 1 -0.000157222 -0.000076062 0.000003789 8 6 -0.006460782 0.002234750 0.002352742 9 1 -0.001174346 0.000157127 0.000474256 10 1 -0.000102364 0.000259089 -0.000101123 11 6 0.008002469 -0.000072088 -0.002654804 12 1 0.000405863 -0.000000723 -0.000089046 13 1 0.000589674 0.000009742 -0.000195598 14 6 0.008000058 0.000124143 -0.002654903 15 1 0.000405467 0.000003556 -0.000089021 16 1 0.000589537 -0.000005969 -0.000195637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002469 RMS 0.002300386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 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 -0.536874 -1.484040 0.582787 2 1 0 -0.009084 -1.073548 1.454153 3 1 0 -0.483462 -2.575751 0.482881 4 6 0 -1.234134 -0.726762 -0.273844 5 1 0 -1.801414 -1.198793 -1.095094 6 6 0 -1.238622 0.719351 -0.273884 7 1 0 -1.808855 1.187804 -1.095138 8 6 0 -0.546047 1.480991 0.582678 9 1 0 -0.499420 2.573007 0.482707 10 1 0 -0.015672 1.073835 1.454039 11 6 0 1.683956 0.670195 -0.324038 12 1 0 1.329651 1.260265 -1.179905 13 1 0 2.064228 1.264590 0.517673 14 6 0 1.688152 -0.660285 -0.323901 15 1 0 1.337594 -1.252757 -1.179651 16 1 0 2.072154 -1.252096 0.517937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098337 0.000000 3 H 1.097573 1.850681 0.000000 4 C 1.339200 2.146388 2.134222 0.000000 5 H 2.120310 3.118781 2.474473 1.104116 0.000000 6 C 2.466023 2.777114 3.464196 1.446120 2.161110 7 H 3.401782 3.853800 4.290823 2.161109 2.386609 8 C 2.965046 2.751994 4.058452 2.466023 3.401780 9 H 4.058455 3.805457 5.148783 3.464196 4.290818 10 H 2.751992 2.147393 3.805451 2.777117 3.853802 11 C 3.224151 3.011477 3.985597 3.235624 4.029324 12 H 3.757953 3.765257 4.557110 3.367821 3.982176 13 H 3.784830 3.262285 4.608704 3.933341 4.859265 14 C 2.539960 2.492564 3.005963 2.923471 3.614112 15 H 2.583276 2.963543 2.798316 2.776859 3.140611 16 H 2.620121 2.289090 2.878275 3.440121 4.196337 6 7 8 9 10 6 C 0.000000 7 H 1.104116 0.000000 8 C 1.339199 2.120309 0.000000 9 H 2.134219 2.474470 1.097573 0.000000 10 H 2.146388 3.118781 1.098337 1.850679 0.000000 11 C 2.923422 3.614173 2.540165 3.006438 2.492633 12 H 2.776597 3.140487 2.583343 2.798763 2.963496 13 H 3.439864 4.196168 2.620036 2.878449 2.288919 14 C 3.236032 4.029801 3.224685 3.986260 3.011853 15 H 3.368459 3.982917 3.758628 4.557909 3.765725 16 H 3.933805 4.859769 3.785358 4.609301 3.262708 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.098358 1.849701 0.000000 14 C 1.330486 2.133021 2.134203 0.000000 15 H 2.133023 2.513035 3.121849 1.098282 0.000000 16 H 2.134203 3.121848 2.516699 1.098358 1.849699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1129788 3.2779149 2.1690874 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2340311091 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.856536472876E-01 A.U. after 10 cycles Convg = 0.8469D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.40D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.17D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.44D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005320310 -0.001744762 0.001844774 2 1 -0.000104402 -0.000217004 -0.000084399 3 1 -0.000956526 -0.000099431 0.000376027 4 6 -0.001208710 -0.000121793 0.000235687 5 1 -0.000167822 0.000059084 0.000021415 6 6 -0.001207617 0.000113566 0.000235076 7 1 -0.000167262 -0.000060119 0.000021375 8 6 -0.005326724 0.001710467 0.001843063 9 1 -0.000956600 0.000093423 0.000375834 10 1 -0.000105461 0.000216203 -0.000084529 11 6 0.006845358 -0.000044066 -0.002145769 12 1 0.000375206 -0.000002443 -0.000078788 13 1 0.000541829 0.000005381 -0.000167755 14 6 0.006842687 0.000088404 -0.002145544 15 1 0.000374771 0.000005028 -0.000078723 16 1 0.000541583 -0.000001937 -0.000167744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845358 RMS 0.001929317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.99318 # 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 -0.550646 -1.488209 0.587359 2 1 0 -0.011648 -1.079276 1.452430 3 1 0 -0.512296 -2.581138 0.493731 4 6 0 -1.237744 -0.727079 -0.273147 5 1 0 -1.807195 -1.197087 -1.094294 6 6 0 -1.242229 0.719644 -0.273189 7 1 0 -1.814618 1.186063 -1.094340 8 6 0 -0.559834 1.485071 0.587245 9 1 0 -0.528272 2.578212 0.493552 10 1 0 -0.018263 1.079543 1.452312 11 6 0 1.702061 0.669992 -0.329488 12 1 0 1.341359 1.260441 -1.182375 13 1 0 2.081240 1.264715 0.512412 14 6 0 1.706248 -0.659965 -0.329350 15 1 0 1.349289 -1.252854 -1.182120 16 1 0 2.089157 -1.252114 0.512677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098223 0.000000 3 H 1.097603 1.850768 0.000000 4 C 1.338616 2.145920 2.133521 0.000000 5 H 2.119345 3.118280 2.472687 1.104293 0.000000 6 C 2.468490 2.779965 3.466429 1.446730 2.160383 7 H 3.402568 3.855969 4.290666 2.160383 2.383162 8 C 2.973294 2.761327 4.067562 2.468491 3.402566 9 H 4.067564 3.816224 5.159375 3.466428 4.290662 10 H 2.761326 2.158829 3.816219 2.779968 3.855972 11 C 3.251634 3.028526 4.018820 3.255370 4.047936 12 H 3.777131 3.774534 4.582914 3.380637 3.995071 13 H 3.809335 3.279956 4.638682 3.949684 4.874618 14 C 2.572920 2.510325 3.048001 2.945294 3.635646 15 H 2.606952 2.970376 2.835192 2.792026 3.158197 16 H 2.651392 2.307898 2.921340 3.458533 4.215085 6 7 8 9 10 6 C 0.000000 7 H 1.104294 0.000000 8 C 1.338615 2.119344 0.000000 9 H 2.133519 2.472684 1.097603 0.000000 10 H 2.145920 3.118280 1.098222 1.850767 0.000000 11 C 2.945247 3.635706 2.573115 3.048456 2.510390 12 H 2.791775 3.158081 2.607019 2.835625 2.970332 13 H 3.458283 4.214920 2.651307 2.921504 2.307730 14 C 3.255763 4.048399 3.252146 4.019457 3.028885 15 H 3.381252 3.995789 3.777781 4.583686 3.774984 16 H 3.950133 4.875108 3.809842 4.639256 3.280360 11 12 13 14 15 11 C 0.000000 12 H 1.098250 0.000000 13 H 1.098303 1.849256 0.000000 14 C 1.329963 2.132781 2.133911 0.000000 15 H 2.132783 2.513308 3.121754 1.098251 0.000000 16 H 2.133911 3.121753 2.516842 1.098303 1.849254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0972591 3.2241770 2.1430052 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9273067074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.846880660394E-01 A.U. after 10 cycles Convg = 0.7454D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.17D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.85D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.16D-09 Max=3.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004354689 -0.001300353 0.001414802 2 1 -0.000104422 -0.000174188 -0.000070926 3 1 -0.000758927 -0.000054352 0.000288368 4 6 -0.001311013 -0.000080373 0.000260654 5 1 -0.000171917 0.000045559 0.000032351 6 6 -0.001310051 0.000071709 0.000260088 7 1 -0.000171457 -0.000046619 0.000032292 8 6 -0.004359459 0.001272299 0.001413583 9 1 -0.000758822 0.000049603 0.000288229 10 1 -0.000105300 0.000173394 -0.000071012 11 6 0.005871477 -0.000025157 -0.001716532 12 1 0.000341434 -0.000003411 -0.000066011 13 1 0.000491811 0.000002751 -0.000141931 14 6 0.005868829 0.000063038 -0.001716147 15 1 0.000340997 0.000005741 -0.000065922 16 1 0.000491510 0.000000357 -0.000141890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871477 RMS 0.001619671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24263 # 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 -0.564049 -1.491833 0.591478 2 1 0 -0.014722 -1.084543 1.450685 3 1 0 -0.539317 -2.585643 0.503467 4 6 0 -1.242370 -0.727338 -0.272234 5 1 0 -1.814191 -1.195558 -1.092971 6 6 0 -1.246853 0.719872 -0.272277 7 1 0 -1.821598 1.184491 -1.093019 8 6 0 -0.573250 1.488609 0.591361 9 1 0 -0.555305 2.582546 0.503283 10 1 0 -0.021363 1.084785 1.450563 11 6 0 1.720618 0.669824 -0.334657 12 1 0 1.353984 1.260578 -1.184771 13 1 0 2.099563 1.264771 0.507137 14 6 0 1.724796 -0.659677 -0.334517 15 1 0 1.361898 -1.252905 -1.184513 16 1 0 2.107468 -1.252053 0.507403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098127 0.000000 3 H 1.097624 1.850871 0.000000 4 C 1.338122 2.145499 2.132908 0.000000 5 H 2.118491 3.117788 2.471084 1.104454 0.000000 6 C 2.470614 2.782563 3.468258 1.447216 2.159695 7 H 3.403185 3.857946 4.290329 2.159695 2.380061 8 C 2.980456 2.769747 4.075341 2.470615 3.403184 9 H 4.075343 3.825878 5.168214 3.468258 4.290326 10 H 2.769746 2.169338 3.825874 2.782566 3.857948 11 C 3.278748 3.045760 4.050657 3.276470 4.068116 12 H 3.796009 3.783990 4.607403 3.394937 4.009784 13 H 3.834163 3.298447 4.667910 3.967925 4.891936 14 C 2.605526 2.528514 3.088328 2.968591 3.658805 15 H 2.630685 2.977868 2.870555 2.809037 3.177926 16 H 2.683573 2.328417 2.963772 3.479163 4.236012 6 7 8 9 10 6 C 0.000000 7 H 1.104455 0.000000 8 C 1.338121 2.118490 0.000000 9 H 2.132906 2.471080 1.097624 0.000000 10 H 2.145499 3.117787 1.098126 1.850871 0.000000 11 C 2.968548 3.658865 2.605714 3.088766 2.528577 12 H 2.808801 3.177819 2.630756 2.870978 2.977830 13 H 3.478922 4.235853 2.683491 2.963928 2.328256 14 C 3.276847 4.068562 3.279237 4.051269 3.046101 15 H 3.395527 4.010476 3.796633 4.608146 3.784420 16 H 3.968357 4.892408 3.834648 4.668461 3.298831 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098261 1.848907 0.000000 14 C 1.329508 2.132561 2.133619 0.000000 15 H 2.132562 2.513496 3.121621 1.098229 0.000000 16 H 2.133619 3.121620 2.516836 1.098261 1.848906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0840328 3.1698339 2.1167446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6206275983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.838781628781E-01 A.U. after 10 cycles Convg = 0.6218D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.29D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.66D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.98D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.97D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.90D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003543203 -0.000939188 0.001057950 2 1 -0.000100205 -0.000134165 -0.000061006 3 1 -0.000589550 -0.000026592 0.000214671 4 6 -0.001401050 -0.000051085 0.000279684 5 1 -0.000173659 0.000034169 0.000039806 6 6 -0.001400202 0.000042004 0.000279208 7 1 -0.000173290 -0.000035237 0.000039744 8 6 -0.003546514 0.000916367 0.001057071 9 1 -0.000589357 0.000022916 0.000214568 10 1 -0.000100892 0.000133413 -0.000061059 11 6 0.005059197 -0.000012219 -0.001359018 12 1 0.000307989 -0.000003836 -0.000052597 13 1 0.000443375 0.000001225 -0.000119004 14 6 0.005056728 0.000044741 -0.001358575 15 1 0.000307573 0.000005925 -0.000052497 16 1 0.000443058 0.000001562 -0.000118948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059197 RMS 0.001366024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49205 # 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 -0.576962 -1.494866 0.595058 2 1 0 -0.018181 -1.089143 1.448794 3 1 0 -0.564063 -2.589276 0.511920 4 6 0 -1.248158 -0.727550 -0.271074 5 1 0 -1.822550 -1.194241 -1.091075 6 6 0 -1.252638 0.720047 -0.271119 7 1 0 -1.829942 1.183123 -1.091126 8 6 0 -0.586172 1.491558 0.594938 9 1 0 -0.580058 2.586022 0.511732 10 1 0 -0.024845 1.089358 1.448670 11 6 0 1.739630 0.669686 -0.339481 12 1 0 1.367427 1.260687 -1.186982 13 1 0 2.119104 1.264776 0.501933 14 6 0 1.743798 -0.659417 -0.339340 15 1 0 1.375324 -1.252924 -1.186720 16 1 0 2.126994 -1.251936 0.502203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098049 0.000000 3 H 1.097639 1.850978 0.000000 4 C 1.337708 2.145120 2.132390 0.000000 5 H 2.117761 3.117327 2.469718 1.104594 0.000000 6 C 2.472375 2.784808 3.469712 1.447604 2.159081 7 H 3.403644 3.859645 4.289894 2.159080 2.377375 8 C 2.986438 2.776996 4.081738 2.472376 3.403644 9 H 4.081740 3.834140 5.175323 3.469713 4.289892 10 H 2.776995 2.178512 3.834137 2.784811 3.859647 11 C 3.305335 3.062891 4.080774 3.299064 4.090018 12 H 3.814366 3.793274 4.630242 3.410757 4.026392 13 H 3.859153 3.317449 4.696083 3.988152 4.911322 14 C 2.637612 2.546891 3.126534 2.993510 3.683745 15 H 2.654182 2.985734 2.903865 2.827911 3.199842 16 H 2.716434 2.350385 3.005055 3.502084 4.259197 6 7 8 9 10 6 C 0.000000 7 H 1.104595 0.000000 8 C 1.337707 2.117760 0.000000 9 H 2.132389 2.469715 1.097639 0.000000 10 H 2.145120 3.117327 1.098049 1.850977 0.000000 11 C 2.993472 3.683806 2.637796 3.126957 2.546955 12 H 2.827691 3.199746 2.654259 2.904280 2.985706 13 H 3.501854 4.259046 2.716358 3.005206 2.350234 14 C 3.299424 4.090446 3.305802 4.081361 3.063216 15 H 3.411322 4.027057 3.814964 4.630957 3.793683 16 H 3.988565 4.911776 3.859615 4.696610 3.317811 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098231 1.848640 0.000000 14 C 1.329110 2.132359 2.133334 0.000000 15 H 2.132360 2.513623 3.121469 1.098215 0.000000 16 H 2.133334 3.121468 2.516724 1.098231 1.848639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0734913 3.1150517 2.0903536 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3152986946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.831948562178E-01 A.U. after 10 cycles Convg = 0.5486D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.83D-06 Max=3.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.79D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.65D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002873587 -0.000656818 0.000766759 2 1 -0.000091394 -0.000099331 -0.000055545 3 1 -0.000452003 -0.000011611 0.000156010 4 6 -0.001468752 -0.000030388 0.000291548 5 1 -0.000175025 0.000024884 0.000045931 6 6 -0.001468000 0.000020993 0.000291172 7 1 -0.000174738 -0.000025957 0.000045878 8 6 -0.002875701 0.000638310 0.000766115 9 1 -0.000451785 0.000008800 0.000155931 10 1 -0.000091899 0.000098651 -0.000055578 11 6 0.004387571 -0.000003387 -0.001065390 12 1 0.000276595 -0.000003906 -0.000039650 13 1 0.000398728 0.000000326 -0.000099371 14 6 0.004385359 0.000031494 -0.001064952 15 1 0.000276214 0.000005773 -0.000039549 16 1 0.000398417 0.000002167 -0.000099308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387571 RMS 0.001162223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.74144 # 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 -0.589256 -1.497299 0.598014 2 1 0 -0.021776 -1.092944 1.446570 3 1 0 -0.586299 -2.592099 0.519024 4 6 0 -1.255178 -0.727727 -0.269655 5 1 0 -1.832434 -1.193161 -1.088517 6 6 0 -1.259654 0.720179 -0.269702 7 1 0 -1.839812 1.181981 -1.088569 8 6 0 -0.598473 1.493912 0.597891 9 1 0 -0.602297 2.588705 0.518833 10 1 0 -0.028459 1.093132 1.446444 11 6 0 1.759034 0.669574 -0.343895 12 1 0 1.381543 1.260778 -1.188901 13 1 0 2.139729 1.264747 0.496882 14 6 0 1.763192 -0.659181 -0.343751 15 1 0 1.389421 -1.252920 -1.188634 16 1 0 2.147602 -1.251778 0.497155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097991 0.000000 3 H 1.097650 1.851078 0.000000 4 C 1.337364 2.144783 2.131970 0.000000 5 H 2.117162 3.116920 2.468616 1.104711 0.000000 6 C 2.473777 2.786638 3.470833 1.447913 2.158565 7 H 3.403967 3.861020 4.289444 2.158565 2.375153 8 C 2.991226 2.782924 4.086790 2.473778 3.403967 9 H 4.086792 3.840865 5.180828 3.470833 4.289442 10 H 2.782923 2.186087 3.840862 2.786640 3.861021 11 C 3.331216 3.079533 4.108981 3.323166 4.113744 12 H 3.831985 3.801976 4.651244 3.428041 4.044941 13 H 3.884133 3.336573 4.723026 4.010352 4.932837 14 C 2.668965 2.565056 3.162382 3.020057 3.710571 15 H 2.677124 2.993555 2.934785 2.848552 3.223964 16 H 2.749700 2.373356 3.044857 3.527256 4.284680 6 7 8 9 10 6 C 0.000000 7 H 1.104712 0.000000 8 C 1.337363 2.117161 0.000000 9 H 2.131969 2.468614 1.097650 0.000000 10 H 2.144782 3.116919 1.097991 1.851078 0.000000 11 C 3.020024 3.710633 2.669145 3.162791 2.565121 12 H 2.848350 3.223881 2.677208 2.935195 2.993535 13 H 3.527040 4.284537 2.749632 3.045005 2.373217 14 C 3.323510 4.114155 3.331661 4.109544 3.079840 15 H 3.428579 4.045578 3.832556 4.651932 3.802365 16 H 4.010746 4.933273 3.884571 4.723529 3.336914 11 12 13 14 15 11 C 0.000000 12 H 1.098206 0.000000 13 H 1.098210 1.848439 0.000000 14 C 1.328762 2.132177 2.133060 0.000000 15 H 2.132178 2.513711 3.121310 1.098207 0.000000 16 H 2.133060 3.121309 2.516537 1.098210 1.848439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0657146 3.0601713 2.0639329 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0130886373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.826120315273E-01 A.U. after 10 cycles Convg = 0.5314D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.64D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.43D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332346 -0.000446259 0.000532985 2 1 -0.000078917 -0.000071349 -0.000054812 3 1 -0.000345582 -0.000004518 0.000111431 4 6 -0.001509061 -0.000016416 0.000297623 5 1 -0.000176507 0.000017765 0.000051839 6 6 -0.001508403 0.000006856 0.000297345 7 1 -0.000176289 -0.000018843 0.000051796 8 6 -0.002333547 0.000431231 0.000532501 9 1 -0.000345376 0.000002372 0.000111370 10 1 -0.000079272 0.000070764 -0.000054833 11 6 0.003836858 0.000002580 -0.000828006 12 1 0.000247965 -0.000003800 -0.000027747 13 1 0.000359112 -0.000000254 -0.000083151 14 6 0.003834919 0.000021917 -0.000827602 15 1 0.000247624 0.000005467 -0.000027650 16 1 0.000358821 0.000002488 -0.000083087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836858 RMS 0.001001284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.99083 # 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 -0.600832 -1.499174 0.600285 2 1 0 -0.025184 -1.095924 1.443798 3 1 0 -0.606037 -2.594221 0.524810 4 6 0 -1.263407 -0.727876 -0.267976 5 1 0 -1.843963 -1.192315 -1.085195 6 6 0 -1.267881 0.720277 -0.268024 7 1 0 -1.851330 1.181065 -1.085250 8 6 0 -0.610053 1.495713 0.600160 9 1 0 -0.622035 2.590702 0.524615 10 1 0 -0.031881 1.096085 1.443670 11 6 0 1.778724 0.669485 -0.347843 12 1 0 1.396139 1.260859 -1.190431 13 1 0 2.161275 1.264697 0.492047 14 6 0 1.782871 -0.658967 -0.347697 15 1 0 1.403997 -1.252904 -1.190160 16 1 0 2.169130 -1.251594 0.492324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097950 0.000000 3 H 1.097658 1.851168 0.000000 4 C 1.337080 2.144487 2.131640 0.000000 5 H 2.116691 3.116577 2.467776 1.104806 0.000000 6 C 2.474848 2.788048 3.471673 1.448159 2.158158 7 H 3.404181 3.862068 4.289036 2.158158 2.373391 8 C 2.994901 2.787540 4.090630 2.474849 3.404181 9 H 4.090631 3.846081 5.184948 3.471674 4.289034 10 H 2.787539 2.192020 3.846079 2.788050 3.862069 11 C 3.356235 3.095276 4.135262 3.348666 4.139306 12 H 3.848680 3.809692 4.670375 3.446618 4.065391 13 H 3.908955 3.355438 4.748720 4.034405 4.956464 14 C 2.699381 2.582528 3.195835 3.048101 3.739290 15 H 2.699201 3.000823 2.963190 2.870736 3.250221 16 H 2.783099 2.396779 3.083060 3.554525 4.312423 6 7 8 9 10 6 C 0.000000 7 H 1.104806 0.000000 8 C 1.337079 2.116690 0.000000 9 H 2.131639 2.467774 1.097658 0.000000 10 H 2.144487 3.116577 1.097950 1.851168 0.000000 11 C 3.048074 3.739355 2.699559 3.196233 2.582594 12 H 2.870552 3.250152 2.699293 2.963595 3.000813 13 H 3.554323 4.312291 2.783041 3.083207 2.396653 14 C 3.348992 4.139700 3.356660 4.135801 3.095566 15 H 3.447131 4.066001 3.849226 4.671035 3.810060 16 H 4.034779 4.956880 3.909371 4.749198 3.355757 11 12 13 14 15 11 C 0.000000 12 H 1.098203 0.000000 13 H 1.098197 1.848291 0.000000 14 C 1.328458 2.132016 2.132801 0.000000 15 H 2.132017 2.513775 3.121154 1.098203 0.000000 16 H 2.132801 3.121153 2.516303 1.098197 1.848291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0606249 3.0056434 2.0376116 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7158707685 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.821074768811E-01 A.U. after 10 cycles Convg = 0.4374D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.50D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.23D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001903516 -0.000297000 0.000347566 2 1 -0.000064630 -0.000050705 -0.000058118 3 1 -0.000266343 -0.000001456 0.000078563 4 6 -0.001522349 -0.000008020 0.000300583 5 1 -0.000177661 0.000012759 0.000057898 6 6 -0.001521785 -0.000001554 0.000300388 7 1 -0.000177496 -0.000013841 0.000057866 8 6 -0.001904075 0.000284730 0.000347190 9 1 -0.000266162 -0.000000198 0.000078516 10 1 -0.000064871 0.000050222 -0.000058133 11 6 0.003388251 0.000006594 -0.000639071 12 1 0.000222274 -0.000003668 -0.000017094 13 1 0.000325042 -0.000000705 -0.000070251 14 6 0.003386569 0.000014969 -0.000638712 15 1 0.000221973 0.000005158 -0.000017004 16 1 0.000324779 0.000002717 -0.000070188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388251 RMS 0.000875643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.24021 # 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 -0.611636 -1.500576 0.601842 2 1 0 -0.028091 -1.098167 1.440283 3 1 0 -0.623485 -2.595781 0.529365 4 6 0 -1.272747 -0.728004 -0.266042 5 1 0 -1.857174 -1.191678 -1.081035 6 6 0 -1.277218 0.720346 -0.266091 7 1 0 -1.864530 1.180348 -1.081092 8 6 0 -0.620859 1.497046 0.601715 9 1 0 -0.639480 2.592152 0.529168 10 1 0 -0.034797 1.098306 1.440152 11 6 0 1.798573 0.669416 -0.351295 12 1 0 1.410992 1.260934 -1.191496 13 1 0 2.183578 1.264636 0.487457 14 6 0 1.802710 -0.658771 -0.351147 15 1 0 1.418830 -1.252880 -1.191220 16 1 0 2.191415 -1.251394 0.487737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.097665 1.851246 0.000000 4 C 1.336846 2.144232 2.131386 0.000000 5 H 2.116331 3.116301 2.467161 1.104881 0.000000 6 C 2.475641 2.789089 3.472293 1.448356 2.157851 7 H 3.404315 3.862831 4.288696 2.157850 2.372038 8 C 2.997636 2.791003 4.093467 2.475642 3.404315 9 H 4.093468 3.849985 5.187958 3.472293 4.288695 10 H 2.791002 2.196483 3.849982 2.789090 3.862832 11 C 3.380302 3.109791 4.159740 3.375361 4.166614 12 H 3.864327 3.816095 4.687719 3.466236 4.087592 13 H 3.933536 3.373751 4.773277 4.060118 4.982100 14 C 2.728716 2.598869 3.227031 3.077413 3.769810 15 H 2.720151 3.007046 2.989122 2.894139 3.278428 16 H 2.816418 2.420130 3.119739 3.583649 4.342313 6 7 8 9 10 6 C 0.000000 7 H 1.104881 0.000000 8 C 1.336846 2.116330 0.000000 9 H 2.131386 2.467159 1.097665 0.000000 10 H 2.144232 3.116300 1.097925 1.851246 0.000000 11 C 3.077393 3.769878 2.728892 3.227419 2.598938 12 H 2.893974 3.278372 2.720252 2.989525 3.007046 13 H 3.583462 4.342192 2.816369 3.119887 2.420017 14 C 3.375671 4.166992 3.380706 4.160258 3.110065 15 H 3.466723 4.088176 3.864847 4.688352 3.816442 16 H 4.060472 4.982498 3.933929 4.773733 3.374049 11 12 13 14 15 11 C 0.000000 12 H 1.098204 0.000000 13 H 1.098190 1.848185 0.000000 14 C 1.328193 2.131876 2.132560 0.000000 15 H 2.131877 2.513826 3.121007 1.098204 0.000000 16 H 2.132560 3.121006 2.516042 1.098190 1.848185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0579935 2.9519273 2.0115153 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4252098383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.816633026994E-01 A.U. after 10 cycles Convg = 0.3427D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.38D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568925 -0.000195960 0.000201394 2 1 -0.000050489 -0.000036702 -0.000064152 3 1 -0.000208736 -0.000000141 0.000054569 4 6 -0.001512995 -0.000004163 0.000302746 5 1 -0.000177811 0.000009622 0.000064096 6 6 -0.001512521 -0.000005298 0.000302617 7 1 -0.000177684 -0.000010702 0.000064076 8 6 -0.001569071 0.000185840 0.000201095 9 1 -0.000208579 -0.000001158 0.000054533 10 1 -0.000050652 0.000036318 -0.000064165 11 6 0.003023833 0.000009339 -0.000490575 12 1 0.000199424 -0.000003624 -0.000007653 13 1 0.000296452 -0.000001136 -0.000060405 14 6 0.003022381 0.000009844 -0.000490262 15 1 0.000199159 0.000004958 -0.000007571 16 1 0.000296215 0.000002962 -0.000060345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023833 RMS 0.000777822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.48961 # 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 -0.621667 -1.501614 0.602689 2 1 0 -0.030264 -1.099828 1.435890 3 1 0 -0.638953 -2.596922 0.532804 4 6 0 -1.283050 -0.728115 -0.263865 5 1 0 -1.872003 -1.191209 -1.076006 6 6 0 -1.287518 0.720393 -0.263915 7 1 0 -1.879352 1.179788 -1.076063 8 6 0 -0.630889 1.498019 0.602560 9 1 0 -0.654943 2.593194 0.532604 10 1 0 -0.036976 1.099947 1.435758 11 6 0 1.818463 0.669363 -0.354250 12 1 0 1.425874 1.261005 -1.192040 13 1 0 2.206506 1.264571 0.483107 14 6 0 1.822589 -0.658592 -0.354100 15 1 0 1.433694 -1.252853 -1.191760 16 1 0 2.214325 -1.251187 0.483390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097913 0.000000 3 H 1.097671 1.851312 0.000000 4 C 1.336654 2.144016 2.131192 0.000000 5 H 2.116060 3.116082 2.466720 1.104941 0.000000 6 C 2.476222 2.789843 3.472747 1.448515 2.157623 7 H 3.404394 3.863376 4.288423 2.157622 2.371008 8 C 2.999648 2.793563 4.095543 2.476223 3.404393 9 H 4.095544 3.852864 5.190141 3.472748 4.288422 10 H 2.793562 2.199785 3.852862 2.789844 3.863376 11 C 3.403397 3.122888 4.182627 3.403013 4.195497 12 H 3.878858 3.820979 4.703424 3.486599 4.111302 13 H 3.957858 3.391359 4.796898 4.087269 5.009583 14 C 2.756904 2.613774 3.256211 3.107727 3.801952 15 H 2.739788 3.011832 3.012724 2.918396 3.308297 16 H 2.849526 2.443020 3.155097 3.614364 4.374173 6 7 8 9 10 6 C 0.000000 7 H 1.104941 0.000000 8 C 1.336654 2.116059 0.000000 9 H 2.131191 2.466719 1.097671 0.000000 10 H 2.144016 3.116082 1.097913 1.851312 0.000000 11 C 3.107714 3.802023 2.757079 3.256589 2.613844 12 H 2.918249 3.308256 2.739898 3.013125 3.011842 13 H 3.614191 4.374063 2.849488 3.155247 2.442920 14 C 3.403308 4.195860 3.403781 4.183124 3.123145 15 H 3.487061 4.111860 3.879354 4.704032 3.821307 16 H 4.087604 5.009963 3.958230 4.797332 3.391636 11 12 13 14 15 11 C 0.000000 12 H 1.098208 0.000000 13 H 1.098187 1.848112 0.000000 14 C 1.327962 2.131756 2.132338 0.000000 15 H 2.131756 2.513871 3.120872 1.098208 0.000000 16 H 2.132337 3.120871 2.515770 1.098187 1.848112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0574985 2.8994037 1.9857451 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1421335898 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.812657576026E-01 A.U. after 10 cycles Convg = 0.3038D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.60D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 48 RMS=5.28D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.92D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001309876 -0.000129739 0.000086261 2 1 -0.000037905 -0.000027914 -0.000071549 3 1 -0.000167168 0.000000473 0.000036933 4 6 -0.001487073 -0.000003717 0.000305236 5 1 -0.000176532 0.000007968 0.000070272 6 6 -0.001486686 -0.000005536 0.000305158 7 1 -0.000176431 -0.000009038 0.000070262 8 6 -0.001309774 0.000121284 0.000086018 9 1 -0.000167034 -0.000001515 0.000036905 10 1 -0.000038020 0.000027617 -0.000071565 11 6 0.002727077 0.000011324 -0.000374675 12 1 0.000179184 -0.000003735 0.000000759 13 1 0.000272840 -0.000001612 -0.000053251 14 6 0.002725822 0.000005924 -0.000374404 15 1 0.000178950 0.000004932 0.000000833 16 1 0.000272628 0.000003285 -0.000053194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727077 RMS 0.000701153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 4.73902 # 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 -0.630962 -1.502394 0.602856 2 1 0 -0.031575 -1.101072 1.430554 3 1 0 -0.652771 -2.597769 0.535242 4 6 0 -1.294153 -0.728214 -0.261458 5 1 0 -1.888316 -1.190861 -1.070118 6 6 0 -1.298619 0.720423 -0.261508 7 1 0 -1.895658 1.179340 -1.070175 8 6 0 -0.640183 1.498739 0.602726 9 1 0 -0.668756 2.593954 0.535039 10 1 0 -0.038290 1.101179 1.430420 11 6 0 1.838300 0.669324 -0.356728 12 1 0 1.440578 1.261073 -1.192026 13 1 0 2.229968 1.264508 0.478958 14 6 0 1.842417 -0.658429 -0.356576 15 1 0 1.448380 -1.252825 -1.191741 16 1 0 2.237769 -1.250980 0.479246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097910 0.000000 3 H 1.097676 1.851369 0.000000 4 C 1.336494 2.143835 2.131041 0.000000 5 H 2.115853 3.115912 2.466402 1.104990 0.000000 6 C 2.476653 2.790398 3.473086 1.448644 2.157452 7 H 3.404436 3.863772 4.288203 2.157451 2.370212 8 C 3.001147 2.795483 4.097083 2.476653 3.404436 9 H 4.097083 3.855018 5.191747 3.473086 4.288202 10 H 2.795482 2.202262 3.855016 2.790399 3.863772 11 C 3.425554 3.134504 4.204158 3.431392 4.225741 12 H 3.892253 3.824251 4.717650 3.507417 4.136227 13 H 3.981962 3.408238 4.819807 4.115651 5.038723 14 C 2.783953 2.627092 3.283648 3.138787 3.835491 15 H 2.757994 3.014918 3.034169 2.943149 3.339487 16 H 2.882379 2.465235 3.189389 3.646423 4.407803 6 7 8 9 10 6 C 0.000000 7 H 1.104990 0.000000 8 C 1.336493 2.115852 0.000000 9 H 2.131040 2.466401 1.097676 0.000000 10 H 2.143835 3.115911 1.097910 1.851369 0.000000 11 C 3.138780 3.835566 2.784126 3.284019 2.627163 12 H 2.943020 3.339461 2.758112 3.034570 3.014936 13 H 3.646265 4.407704 2.882351 3.189541 2.465147 14 C 3.431673 4.226089 3.425921 4.204635 3.134746 15 H 3.507854 4.136761 3.892725 4.718235 3.824559 16 H 4.115968 5.039086 3.982312 4.820220 3.408494 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098189 1.848064 0.000000 14 C 1.327759 2.131652 2.132135 0.000000 15 H 2.131653 2.513910 3.120750 1.098214 0.000000 16 H 2.132134 3.120749 2.515500 1.098189 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0588002 2.8483355 1.9603729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8671481523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.809046161068E-01 A.U. after 10 cycles Convg = 0.2758D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.51D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 46 RMS=5.19D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.80D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109150 -0.000086740 -0.000004658 2 1 -0.000027549 -0.000022768 -0.000079271 3 1 -0.000136955 0.000000792 0.000023781 4 6 -0.001450388 -0.000005603 0.000308123 5 1 -0.000173770 0.000007365 0.000076235 6 6 -0.001450086 -0.000003385 0.000308088 7 1 -0.000173686 -0.000008416 0.000076234 8 6 -0.001108907 0.000079578 -0.000004864 9 1 -0.000136840 -0.000001648 0.000023759 10 1 -0.000027637 0.000022539 -0.000079290 11 6 0.002483498 0.000012922 -0.000284237 12 1 0.000161254 -0.000004038 0.000008394 13 1 0.000253475 -0.000002187 -0.000048405 14 6 0.002482411 0.000002742 -0.000284001 15 1 0.000161046 0.000005115 0.000008463 16 1 0.000253285 0.000003733 -0.000048351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483498 RMS 0.000640197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 4.98846 # 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 -0.639582 -1.503001 0.602390 2 1 0 -0.031988 -1.102044 1.424266 3 1 0 -0.665235 -2.598420 0.536790 4 6 0 -1.305904 -0.728303 -0.258837 5 1 0 -1.905938 -1.190596 -1.063410 6 6 0 -1.310368 0.720440 -0.258888 7 1 0 -1.913275 1.178968 -1.063467 8 6 0 -0.648800 1.499290 0.602258 9 1 0 -0.681213 2.594526 0.536586 10 1 0 -0.038703 1.102144 1.424130 11 6 0 1.858020 0.669298 -0.358762 12 1 0 1.454925 1.261138 -1.191428 13 1 0 2.253915 1.264451 0.474956 14 6 0 1.862127 -0.658278 -0.358608 15 1 0 1.462709 -1.252795 -1.191139 16 1 0 2.261700 -1.250776 0.475248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097915 0.000000 3 H 1.097681 1.851420 0.000000 4 C 1.336358 2.143684 2.130919 0.000000 5 H 2.115690 3.115777 2.466162 1.105030 0.000000 6 C 2.476982 2.790827 3.473346 1.448750 2.157317 7 H 3.404458 3.864075 4.288017 2.157316 2.369576 8 C 3.002306 2.796980 4.098266 2.476983 3.404458 9 H 4.098267 3.856696 5.192970 3.473346 4.288016 10 H 2.796979 2.204199 3.856694 2.790827 3.864075 11 C 3.446841 3.144674 4.224548 3.460302 4.257125 12 H 3.904511 3.825885 4.730539 3.528424 4.162065 13 H 4.005915 3.424448 4.842213 4.145098 5.069340 14 C 2.809915 2.638796 3.309599 3.170375 3.870197 15 H 2.774703 3.016155 3.053619 2.968080 3.371642 16 H 2.914999 2.486717 3.222868 3.679627 4.443005 6 7 8 9 10 6 C 0.000000 7 H 1.105031 0.000000 8 C 1.336358 2.115689 0.000000 9 H 2.130919 2.466161 1.097681 0.000000 10 H 2.143684 3.115776 1.097915 1.851420 0.000000 11 C 3.170375 3.870276 2.810088 3.309963 2.638867 12 H 2.967968 3.371631 2.774831 3.054021 3.016181 13 H 3.679483 4.442919 2.914981 3.223023 2.486639 14 C 3.460569 4.257460 3.447190 4.225007 3.144900 15 H 3.528840 4.162577 3.904961 4.731101 3.826174 16 H 4.145397 5.069686 4.006246 4.842607 3.424684 11 12 13 14 15 11 C 0.000000 12 H 1.098223 0.000000 13 H 1.098193 1.848035 0.000000 14 C 1.327582 2.131563 2.131951 0.000000 15 H 2.131563 2.513945 3.120642 1.098223 0.000000 16 H 2.131950 3.120642 2.515239 1.098193 1.848035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0615976 2.7988706 1.9354462 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6003913306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.805724134987E-01 A.U. after 10 cycles Convg = 0.3244D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.20D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.24D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 46 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952310 -0.000058231 -0.000076821 2 1 -0.000019510 -0.000019924 -0.000086686 3 1 -0.000114587 0.000000986 0.000013822 4 6 -0.001407472 -0.000008915 0.000311010 5 1 -0.000169726 0.000007432 0.000081823 6 6 -0.001407251 0.000000223 0.000311010 7 1 -0.000169650 -0.000008456 0.000081831 8 6 -0.000951987 0.000052071 -0.000076999 9 1 -0.000114487 -0.000001704 0.000013807 10 1 -0.000019585 0.000019754 -0.000086710 11 6 0.002281053 0.000014402 -0.000213214 12 1 0.000145305 -0.000004555 0.000015537 13 1 0.000237576 -0.000002902 -0.000045526 14 6 0.002280108 -0.000000053 -0.000213008 15 1 0.000145117 0.000005526 0.000015600 16 1 0.000237403 0.000004345 -0.000045475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281053 RMS 0.000590782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.23791 # 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 -0.647593 -1.503496 0.601342 2 1 0 -0.031526 -1.102845 1.417052 3 1 0 -0.676583 -2.598943 0.537553 4 6 0 -1.318173 -0.728385 -0.256019 5 1 0 -1.924686 -1.190386 -1.055936 6 6 0 -1.322636 0.720446 -0.256069 7 1 0 -1.932020 1.178645 -1.055992 8 6 0 -0.656808 1.499734 0.601209 9 1 0 -0.692555 2.594977 0.537348 10 1 0 -0.038241 1.102943 1.416913 11 6 0 1.877578 0.669281 -0.360391 12 1 0 1.468762 1.261198 -1.190223 13 1 0 2.278337 1.264402 0.471032 14 6 0 1.881677 -0.658138 -0.360235 15 1 0 1.476530 -1.252764 -1.189929 16 1 0 2.286105 -1.250577 0.471327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097926 0.000000 3 H 1.097686 1.851466 0.000000 4 C 1.336242 2.143559 2.130817 0.000000 5 H 2.115556 3.115668 2.465968 1.105066 0.000000 6 C 2.477247 2.791180 3.473551 1.448837 2.157204 7 H 3.404466 3.864326 4.287852 2.157204 2.369043 8 C 3.003244 2.798212 4.099219 2.477247 3.404466 9 H 4.099219 3.858073 5.193944 3.473552 4.287852 10 H 2.798211 2.205798 3.858071 2.791180 3.864326 11 C 3.467330 3.153476 4.243976 3.489583 4.289448 12 H 3.915635 3.825891 4.742194 3.549392 4.188531 13 H 4.029802 3.440099 4.864300 4.175486 5.101277 14 C 2.834866 2.648935 3.334282 3.202317 3.905854 15 H 2.789878 3.015470 3.071203 2.992913 3.404426 16 H 2.947449 2.507515 3.255763 3.713830 4.479611 6 7 8 9 10 6 C 0.000000 7 H 1.105066 0.000000 8 C 1.336242 2.115555 0.000000 9 H 2.130817 2.465968 1.097686 0.000000 10 H 2.143559 3.115668 1.097926 1.851467 0.000000 11 C 3.202323 3.905938 2.835038 3.334640 2.649007 12 H 2.992818 3.404431 2.790014 3.071605 3.015504 13 H 3.713700 4.479538 2.947440 3.255922 2.507448 14 C 3.489837 4.289771 3.467664 4.244418 3.153688 15 H 3.549786 4.189022 3.916064 4.742735 3.826162 16 H 4.175769 5.101607 4.030114 4.864675 3.440316 11 12 13 14 15 11 C 0.000000 12 H 1.098234 0.000000 13 H 1.098199 1.848023 0.000000 14 C 1.327426 2.131486 2.131785 0.000000 15 H 2.131486 2.513974 3.120547 1.098234 0.000000 16 H 2.131784 3.120547 2.514991 1.098199 1.848023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0656544 2.7510693 1.9109958 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3418004507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.802637310796E-01 A.U. after 10 cycles Convg = 0.3354D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.19D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828034 -0.000038323 -0.000134542 2 1 -0.000013553 -0.000018435 -0.000093501 3 1 -0.000097610 0.000001140 0.000006185 4 6 -0.001361418 -0.000012996 0.000313489 5 1 -0.000164692 0.000007885 0.000086940 6 6 -0.001361267 0.000004616 0.000313514 7 1 -0.000164621 -0.000008878 0.000086956 8 6 -0.000827667 0.000032960 -0.000134696 9 1 -0.000097522 -0.000001754 0.000006175 10 1 -0.000013623 0.000018308 -0.000093529 11 6 0.002110146 0.000015976 -0.000156761 12 1 0.000131016 -0.000005311 0.000022478 13 1 0.000224418 -0.000003805 -0.000044359 14 6 0.002109324 -0.000002733 -0.000156578 15 1 0.000130844 0.000006188 0.000022537 16 1 0.000224258 0.000005162 -0.000044310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110146 RMS 0.000549833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.48737 # 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 -0.655058 -1.503917 0.599764 2 1 0 -0.030246 -1.103537 1.408950 3 1 0 -0.687003 -2.599381 0.537623 4 6 0 -1.330853 -0.728460 -0.253020 5 1 0 -1.944392 -1.190214 -1.047750 6 6 0 -1.335314 0.720443 -0.253071 7 1 0 -1.951722 1.178354 -1.047804 8 6 0 -0.664271 1.500107 0.599629 9 1 0 -0.702970 2.595349 0.537417 10 1 0 -0.036960 1.103639 1.408808 11 6 0 1.896949 0.669273 -0.361650 12 1 0 1.481955 1.261253 -1.188383 13 1 0 2.303249 1.264364 0.467112 14 6 0 1.901039 -0.658009 -0.361492 15 1 0 1.489707 -1.252733 -1.188085 16 1 0 2.311001 -1.250386 0.467411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097941 0.000000 3 H 1.097690 1.851510 0.000000 4 C 1.336141 2.143456 2.130729 0.000000 5 H 2.115441 3.115580 2.465803 1.105098 0.000000 6 C 2.477469 2.791490 3.473720 1.448910 2.157105 7 H 3.404467 3.864549 4.287701 2.157104 2.368580 8 C 3.004038 2.799277 4.100020 2.477469 3.404467 9 H 4.100020 3.859260 5.194755 3.473721 4.287700 10 H 2.799276 2.207186 3.859258 2.791490 3.864548 11 C 3.487092 3.161006 4.262581 3.519114 4.322537 12 H 3.925616 3.824281 4.752680 3.570119 4.215367 13 H 4.053709 3.455317 4.886216 4.206736 5.134414 14 C 2.858882 2.657597 3.357871 3.234479 3.942275 15 H 2.803483 3.012824 3.087005 3.017411 3.437534 16 H 2.979816 2.527746 3.288275 3.748937 4.517488 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.336141 2.115441 0.000000 9 H 2.130728 2.465803 1.097690 0.000000 10 H 2.143456 3.115580 1.097941 1.851510 0.000000 11 C 3.234491 3.942364 2.859054 3.358224 2.657668 12 H 3.017332 3.437553 2.803627 3.087409 3.012863 13 H 3.748820 4.517427 2.979817 3.288436 2.527687 14 C 3.519356 4.322849 3.487411 4.263008 3.161203 15 H 3.570493 4.215839 3.926025 4.753202 3.824533 16 H 4.207003 5.134731 4.054003 4.886573 3.455515 11 12 13 14 15 11 C 0.000000 12 H 1.098247 0.000000 13 H 1.098207 1.848025 0.000000 14 C 1.327288 2.131419 2.131636 0.000000 15 H 2.131419 2.513998 3.120465 1.098247 0.000000 16 H 2.131636 3.120465 2.514762 1.098207 1.848025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0707999 2.7049345 1.8870410 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0912364268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.799746176608E-01 A.U. after 10 cycles Convg = 0.3681D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.61D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727836 -0.000023401 -0.000181223 2 1 -0.000009327 -0.000017695 -0.000099631 3 1 -0.000084363 0.000001302 0.000000253 4 6 -0.001314135 -0.000017427 0.000315325 5 1 -0.000158950 0.000008536 0.000091561 6 6 -0.001314049 0.000009362 0.000315372 7 1 -0.000158879 -0.000009496 0.000091584 8 6 -0.000727440 0.000018680 -0.000181359 9 1 -0.000084284 -0.000001835 0.000000247 10 1 -0.000009396 0.000017598 -0.000099663 11 6 0.001963359 0.000017822 -0.000111138 12 1 0.000118105 -0.000006343 0.000029513 13 1 0.000213381 -0.000004950 -0.000044743 14 6 0.001962643 -0.000005527 -0.000110973 15 1 0.000117943 0.000007137 0.000029569 16 1 0.000213230 0.000006235 -0.000044695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963359 RMS 0.000515132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.73684 # 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 -0.662034 -1.504288 0.597699 2 1 0 -0.028215 -1.104158 1.400000 3 1 0 -0.696636 -2.599760 0.537080 4 6 0 -1.343858 -0.728530 -0.249858 5 1 0 -1.964904 -1.190069 -1.038902 6 6 0 -1.348318 0.720433 -0.249907 7 1 0 -1.972232 1.178085 -1.038954 8 6 0 -0.671244 1.500432 0.597563 9 1 0 -0.712597 2.595667 0.536874 10 1 0 -0.034927 1.104268 1.399855 11 6 0 1.916114 0.669272 -0.362570 12 1 0 1.494379 1.261302 -1.185871 13 1 0 2.328692 1.264337 0.463116 14 6 0 1.920196 -0.657888 -0.362410 15 1 0 1.502116 -1.252700 -1.185569 16 1 0 2.336429 -1.250203 0.463418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.097694 1.851552 0.000000 4 C 1.336053 2.143372 2.130650 0.000000 5 H 2.115341 3.115508 2.465655 1.105128 0.000000 6 C 2.477661 2.791774 3.473863 1.448970 2.157014 7 H 3.404464 3.864755 4.287557 2.157014 2.368165 8 C 3.004734 2.800229 4.100717 2.477662 3.404464 9 H 4.100718 3.860321 5.195452 3.473863 4.287556 10 H 2.800228 2.208436 3.860319 2.791774 3.864755 11 C 3.506184 3.167353 4.280468 3.548799 4.356245 12 H 3.934428 3.821050 4.762028 3.590424 4.242341 13 H 4.077724 3.470235 4.908088 4.238805 5.168668 14 C 2.882033 2.664874 3.380498 3.266758 3.979304 15 H 2.815473 3.008180 3.101065 3.041362 3.470686 16 H 3.012204 2.547559 3.320575 3.784894 4.556539 6 7 8 9 10 6 C 0.000000 7 H 1.105128 0.000000 8 C 1.336052 2.115341 0.000000 9 H 2.130650 2.465654 1.097694 0.000000 10 H 2.143372 3.115508 1.097960 1.851552 0.000000 11 C 3.266776 3.979399 2.882204 3.380845 2.664944 12 H 3.041298 3.470720 2.815625 3.101471 3.008225 13 H 3.784790 4.556489 3.012213 3.320741 2.547508 14 C 3.549030 4.356547 3.506488 4.280880 3.167535 15 H 3.590779 4.242795 3.934818 4.762531 3.821285 16 H 4.239057 5.168971 4.078000 4.908429 3.470415 11 12 13 14 15 11 C 0.000000 12 H 1.098264 0.000000 13 H 1.098217 1.848038 0.000000 14 C 1.327167 2.131361 2.131504 0.000000 15 H 2.131361 2.514014 3.120395 1.098264 0.000000 16 H 2.131504 3.120394 2.514551 1.098217 1.848038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0769186 2.6604386 1.8635944 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8485606541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.797021548066E-01 A.U. after 10 cycles Convg = 0.3828D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.09D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645497 -0.000011387 -0.000219545 2 1 -0.000006487 -0.000017357 -0.000105111 3 1 -0.000073740 0.000001490 -0.000004421 4 6 -0.001266729 -0.000021964 0.000316473 5 1 -0.000152719 0.000009282 0.000095712 6 6 -0.001266700 0.000014210 0.000316538 7 1 -0.000152647 -0.000010204 0.000095742 8 6 -0.000645079 0.000007191 -0.000219667 9 1 -0.000073669 -0.000001957 -0.000004424 10 1 -0.000006558 0.000017282 -0.000105148 11 6 0.001835071 0.000020116 -0.000073522 12 1 0.000106348 -0.000007710 0.000036944 13 1 0.000203951 -0.000006406 -0.000046621 14 6 0.001834456 -0.000008645 -0.000073374 15 1 0.000106193 0.000008429 0.000036998 16 1 0.000203805 0.000007628 -0.000046573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835071 RMS 0.000485100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.98631 # 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 -0.668566 -1.504620 0.595184 2 1 0 -0.025496 -1.104727 1.390239 3 1 0 -0.705587 -2.600096 0.535990 4 6 0 -1.357120 -0.728597 -0.246544 5 1 0 -1.986097 -1.189945 -1.029432 6 6 0 -1.361579 0.720418 -0.246593 7 1 0 -1.993423 1.177832 -1.029481 8 6 0 -0.677773 1.500723 0.595047 9 1 0 -0.721543 2.595946 0.535784 10 1 0 -0.032207 1.104848 1.390091 11 6 0 1.935059 0.669278 -0.363177 12 1 0 1.505909 1.261344 -1.182635 13 1 0 2.354723 1.264321 0.458962 14 6 0 1.939134 -0.657775 -0.363015 15 1 0 1.513632 -1.252667 -1.182330 16 1 0 2.362447 -1.250029 0.459267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097983 0.000000 3 H 1.097698 1.851592 0.000000 4 C 1.335974 2.143305 2.130579 0.000000 5 H 2.115251 3.115450 2.465518 1.105155 0.000000 6 C 2.477832 2.792041 3.473985 1.449021 2.156929 7 H 3.404458 3.864952 4.287419 2.156929 2.367788 8 C 3.005357 2.801100 4.101338 2.477832 3.404458 9 H 4.101338 3.861289 5.196066 3.473986 4.287419 10 H 2.801099 2.209585 3.861287 2.792040 3.864952 11 C 3.524649 3.172592 4.297711 3.578561 4.390452 12 H 3.942023 3.816173 4.770232 3.610134 4.269237 13 H 4.101934 3.484983 4.930025 4.271678 5.203984 14 C 2.904375 2.670850 3.402260 3.299072 4.016809 15 H 2.825779 3.001486 3.113379 3.064566 3.503629 16 H 3.044721 2.567118 3.352820 3.821680 4.596701 6 7 8 9 10 6 C 0.000000 7 H 1.105155 0.000000 8 C 1.335974 2.115251 0.000000 9 H 2.130578 2.465518 1.097698 0.000000 10 H 2.143304 3.115449 1.097983 1.851593 0.000000 11 C 3.299095 4.016909 2.904545 3.402604 2.670918 12 H 3.064517 3.503677 2.825937 3.113786 3.001534 13 H 3.821588 4.596663 3.044739 3.352989 2.567073 14 C 3.578782 4.390745 3.524940 4.298109 3.172760 15 H 3.610472 4.269675 3.942395 4.770717 3.816391 16 H 4.271916 5.204275 4.102195 4.930351 3.485146 11 12 13 14 15 11 C 0.000000 12 H 1.098283 0.000000 13 H 1.098228 1.848062 0.000000 14 C 1.327060 2.131310 2.131388 0.000000 15 H 2.131311 2.514023 3.120336 1.098283 0.000000 16 H 2.131387 3.120336 2.514361 1.098228 1.848062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0839370 2.6175420 1.8406647 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6136796271 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.794441416022E-01 A.U. after 10 cycles Convg = 0.3716D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.05D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576524 -0.000001136 -0.000251597 2 1 -0.000004737 -0.000017237 -0.000110027 3 1 -0.000065001 0.000001706 -0.000008171 4 6 -0.001219798 -0.000026483 0.000317003 5 1 -0.000146161 0.000010066 0.000099451 6 6 -0.001219820 0.000019034 0.000317081 7 1 -0.000146086 -0.000010948 0.000099487 8 6 -0.000576088 -0.000002621 -0.000251707 9 1 -0.000064935 -0.000002119 -0.000008171 10 1 -0.000004811 0.000017177 -0.000110068 11 6 0.001721096 0.000023051 -0.000041820 12 1 0.000095597 -0.000009494 0.000045100 13 1 0.000195701 -0.000008264 -0.000050038 14 6 0.001720564 -0.000012309 -0.000041681 15 1 0.000095446 0.000010145 0.000045151 16 1 0.000195557 0.000009431 -0.000049992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721096 RMS 0.000458620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.23579 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674690 -1.504922 0.592247 2 1 0 -0.022149 -1.105251 1.379694 3 1 0 -0.713934 -2.600396 0.534404 4 6 0 -1.370583 -0.728660 -0.243092 5 1 0 -2.007862 -1.189837 -1.019373 6 6 0 -1.375041 0.720399 -0.243140 7 1 0 -2.015188 1.177594 -1.019419 8 6 0 -0.683894 1.500985 0.592108 9 1 0 -0.729885 2.596193 0.534197 10 1 0 -0.028857 1.105389 1.379541 11 6 0 1.953772 0.669289 -0.363487 12 1 0 1.516414 1.261379 -1.178607 13 1 0 2.381416 1.264317 0.454557 14 6 0 1.957840 -0.657670 -0.363323 15 1 0 1.524124 -1.252632 -1.178298 16 1 0 2.389126 -1.249862 0.454867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098007 0.000000 3 H 1.097702 1.851632 0.000000 4 C 1.335904 2.143252 2.130513 0.000000 5 H 2.115170 3.115403 2.465390 1.105180 0.000000 6 C 2.477986 2.792294 3.474092 1.449065 2.156850 7 H 3.404451 3.865142 4.287287 2.156850 2.367442 8 C 3.005921 2.801903 4.101897 2.477986 3.404451 9 H 4.101897 3.862181 5.196613 3.474092 4.287287 10 H 2.801902 2.210650 3.862180 2.792293 3.865141 11 C 3.542518 3.176781 4.314360 3.608336 4.425051 12 H 3.948326 3.809596 4.777255 3.629076 4.295851 13 H 4.126430 3.499694 4.952128 4.305364 5.240335 14 C 2.925947 2.675593 3.423226 3.331350 4.054676 15 H 2.834301 2.992659 3.123895 3.086824 3.536117 16 H 3.077483 2.586594 3.385152 3.859302 4.637941 6 7 8 9 10 6 C 0.000000 7 H 1.105180 0.000000 8 C 1.335904 2.115170 0.000000 9 H 2.130513 2.465390 1.097702 0.000000 10 H 2.143251 3.115403 1.098008 1.851633 0.000000 11 C 3.331379 4.054782 2.926117 3.423566 2.675658 12 H 3.086789 3.536180 2.834466 3.124305 2.992711 13 H 3.859222 4.637914 3.077508 3.385325 2.586555 14 C 3.608547 4.425337 3.542795 4.314745 3.176935 15 H 3.629398 4.296274 3.948682 4.777724 3.809797 16 H 4.305589 5.240615 4.126675 4.952440 3.499839 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 1.098241 1.848097 0.000000 14 C 1.326965 2.131266 2.131286 0.000000 15 H 2.131266 2.514024 3.120289 1.098305 0.000000 16 H 2.131285 3.120288 2.514191 1.098241 1.848097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0918122 2.5762043 1.8182589 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3865710551 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.791988692818E-01 A.U. after 10 cycles Convg = 0.4505D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.47D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517694 0.000007973 -0.000278988 2 1 -0.000003841 -0.000017242 -0.000114473 3 1 -0.000057644 0.000001943 -0.000011246 4 6 -0.001173657 -0.000030936 0.000317037 5 1 -0.000139387 0.000010863 0.000102845 6 6 -0.001173726 0.000023784 0.000317128 7 1 -0.000139308 -0.000011704 0.000102886 8 6 -0.000517238 -0.000011357 -0.000279087 9 1 -0.000057583 -0.000002311 -0.000011243 10 1 -0.000003919 0.000017191 -0.000114519 11 6 0.001618329 0.000026854 -0.000014477 12 1 0.000085791 -0.000011810 0.000054338 13 1 0.000188253 -0.000010642 -0.000055144 14 6 0.001617884 -0.000016767 -0.000014348 15 1 0.000085636 0.000012400 0.000054389 16 1 0.000188105 0.000011760 -0.000055098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618329 RMS 0.000434913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.48528 # 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 -0.680434 -1.505197 0.588905 2 1 0 -0.018223 -1.105737 1.368385 3 1 0 -0.721733 -2.600667 0.532358 4 6 0 -1.384197 -0.728720 -0.239510 5 1 0 -2.030109 -1.189745 -1.008750 6 6 0 -1.388655 0.720376 -0.239558 7 1 0 -2.037434 1.177367 -1.008791 8 6 0 -0.689634 1.501222 0.588766 9 1 0 -0.737678 2.596414 0.532152 10 1 0 -0.024927 1.105894 1.368228 11 6 0 1.972236 0.669305 -0.363512 12 1 0 1.525751 1.261406 -1.173697 13 1 0 2.408856 1.264326 0.449803 14 6 0 1.976298 -0.657570 -0.363346 15 1 0 1.533449 -1.252597 -1.173384 16 1 0 2.416554 -1.249704 0.450115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098035 0.000000 3 H 1.097706 1.851671 0.000000 4 C 1.335841 2.143212 2.130452 0.000000 5 H 2.115097 3.115368 2.465271 1.105204 0.000000 6 C 2.478124 2.792535 3.474185 1.449102 2.156776 7 H 3.404443 3.865326 4.287161 2.156775 2.367123 8 C 3.006433 2.802648 4.102403 2.478125 3.404443 9 H 4.102403 3.863007 5.197105 3.474185 4.287161 10 H 2.802647 2.211641 3.863006 2.792534 3.865325 11 C 3.559805 3.179963 4.330446 3.638062 4.459951 12 H 3.953241 3.801237 4.783034 3.647068 4.321977 13 H 4.151303 3.514499 4.974492 4.339889 5.277712 14 C 2.946774 2.679153 3.443440 3.363529 4.092805 15 H 2.840906 2.981584 3.132522 3.107930 3.567912 16 H 3.110607 2.606163 3.417705 3.897784 4.680245 6 7 8 9 10 6 C 0.000000 7 H 1.105204 0.000000 8 C 1.335841 2.115097 0.000000 9 H 2.130452 2.465271 1.097706 0.000000 10 H 2.143211 3.115367 1.098035 1.851671 0.000000 11 C 3.363564 4.092917 2.946944 3.443777 2.679216 12 H 3.107908 3.567989 2.841078 3.132935 2.981639 13 H 3.897716 4.680230 3.110639 3.417882 2.606129 14 C 3.638264 4.460229 3.560070 4.330820 3.180104 15 H 3.647375 4.322386 3.953580 4.783488 3.801422 16 H 4.340101 5.277982 4.151533 4.974790 3.514628 11 12 13 14 15 11 C 0.000000 12 H 1.098332 0.000000 13 H 1.098257 1.848144 0.000000 14 C 1.326881 2.131228 2.131198 0.000000 15 H 2.131228 2.514015 3.120253 1.098332 0.000000 16 H 2.131197 3.120252 2.514042 1.098257 1.848144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1005234 2.5363920 1.7963850 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1672989087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.789649603887E-01 A.U. after 10 cycles Convg = 0.4828D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.08D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.98D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466700 0.000016285 -0.000302933 2 1 -0.000003622 -0.000017323 -0.000118533 3 1 -0.000051328 0.000002194 -0.000013828 4 6 -0.001128472 -0.000035307 0.000316703 5 1 -0.000132474 0.000011662 0.000105956 6 6 -0.001128584 0.000028445 0.000316804 7 1 -0.000132389 -0.000012461 0.000106003 8 6 -0.000466225 -0.000019346 -0.000303023 9 1 -0.000051269 -0.000002524 -0.000013824 10 1 -0.000003705 0.000017276 -0.000118583 11 6 0.001524517 0.000031811 0.000009637 12 1 0.000076961 -0.000014812 0.000065070 13 1 0.000181246 -0.000013696 -0.000062187 14 6 0.001524157 -0.000022319 0.000009760 15 1 0.000076798 0.000015349 0.000065120 16 1 0.000181090 0.000014766 -0.000062142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524517 RMS 0.000413444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.73476 # 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 -0.685815 -1.505448 0.585175 2 1 0 -0.013760 -1.106185 1.356329 3 1 0 -0.729024 -2.600912 0.529879 4 6 0 -1.397920 -0.728778 -0.235808 5 1 0 -2.052753 -1.189666 -0.997583 6 6 0 -1.402377 0.720350 -0.235854 7 1 0 -2.060078 1.177152 -0.997620 8 6 0 -0.695013 1.501438 0.585035 9 1 0 -0.744965 2.596612 0.529674 10 1 0 -0.020461 1.106366 1.356167 11 6 0 1.990434 0.669324 -0.363259 12 1 0 1.533766 1.261425 -1.167794 13 1 0 2.437140 1.264348 0.444582 14 6 0 1.994490 -0.657477 -0.363092 15 1 0 1.541452 -1.252561 -1.167477 16 1 0 2.444827 -1.249554 0.444898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098065 0.000000 3 H 1.097709 1.851709 0.000000 4 C 1.335785 2.143183 2.130395 0.000000 5 H 2.115032 3.115343 2.465160 1.105226 0.000000 6 C 2.478250 2.792765 3.474267 1.449135 2.156706 7 H 3.404435 3.865504 4.287041 2.156706 2.366830 8 C 3.006900 2.803337 4.102861 2.478250 3.404435 9 H 4.102861 3.863771 5.197548 3.474267 4.287041 10 H 2.803336 2.212561 3.863770 2.792764 3.865503 11 C 3.576516 3.182171 4.345985 3.667680 4.495060 12 H 3.956643 3.790991 4.787478 3.663917 4.347405 13 H 4.176647 3.529536 4.997209 4.375291 5.316123 14 C 2.966867 2.681569 3.462927 3.395546 4.131099 15 H 2.845428 2.968115 3.139128 3.127661 3.598767 16 H 3.144213 2.626006 3.450611 3.937166 4.723617 6 7 8 9 10 6 C 0.000000 7 H 1.105227 0.000000 8 C 1.335785 2.115032 0.000000 9 H 2.130395 2.465160 1.097709 0.000000 10 H 2.143182 3.115342 1.098065 1.851710 0.000000 11 C 3.395585 4.131216 2.967035 3.463260 2.681628 12 H 3.127652 3.598857 2.845605 3.139544 2.968172 13 H 3.937108 4.723613 3.144252 3.450791 2.625976 14 C 3.667874 4.495332 3.576769 4.346347 3.182298 15 H 3.664209 4.347801 3.956967 4.787918 3.791160 16 H 4.375491 5.316383 4.176863 4.997494 3.529648 11 12 13 14 15 11 C 0.000000 12 H 1.098365 0.000000 13 H 1.098275 1.848202 0.000000 14 C 1.326807 2.131196 2.131123 0.000000 15 H 2.131196 2.513998 3.120228 1.098365 0.000000 16 H 2.131123 3.120228 2.513913 1.098275 1.848202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1100657 2.4980806 1.7750529 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9560200601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.787412535236E-01 A.U. after 10 cycles Convg = 0.4536D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.95D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421918 0.000023989 -0.000324322 2 1 -0.000003943 -0.000017450 -0.000122255 3 1 -0.000045814 0.000002451 -0.000016055 4 6 -0.001084336 -0.000039596 0.000316105 5 1 -0.000125478 0.000012455 0.000108825 6 6 -0.001084487 0.000033014 0.000316216 7 1 -0.000125388 -0.000013213 0.000108877 8 6 -0.000421421 -0.000026768 -0.000324408 9 1 -0.000045759 -0.000002746 -0.000016047 10 1 -0.000004031 0.000017403 -0.000122309 11 6 0.001438039 0.000038273 0.000031340 12 1 0.000069258 -0.000018697 0.000077761 13 1 0.000174301 -0.000017622 -0.000071521 14 6 0.001437765 -0.000029327 0.000031457 15 1 0.000069082 0.000019189 0.000077810 16 1 0.000174131 0.000018645 -0.000071476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438039 RMS 0.000393858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.98424 # 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 -0.690848 -1.505676 0.581064 2 1 0 -0.008802 -1.106599 1.343539 3 1 0 -0.735835 -2.601133 0.526986 4 6 0 -1.411710 -0.728834 -0.231993 5 1 0 -2.075715 -1.189600 -0.985892 6 6 0 -1.416166 0.720322 -0.232038 7 1 0 -2.083040 1.176948 -0.985924 8 6 0 -0.700043 1.501634 0.580923 9 1 0 -0.751771 2.596789 0.526782 10 1 0 -0.015499 1.106805 1.343372 11 6 0 2.008339 0.669347 -0.362732 12 1 0 1.540290 1.261433 -1.160764 13 1 0 2.466370 1.264382 0.438764 14 6 0 2.012390 -0.657388 -0.362563 15 1 0 1.547965 -1.252525 -1.160443 16 1 0 2.474046 -1.249411 0.439084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098097 0.000000 3 H 1.097713 1.851747 0.000000 4 C 1.335734 2.143165 2.130342 0.000000 5 H 2.114973 3.115328 2.465057 1.105247 0.000000 6 C 2.478364 2.792983 3.474339 1.449163 2.156642 7 H 3.404427 3.865675 4.286928 2.156642 2.366559 8 C 3.007324 2.803974 4.103277 2.478364 3.404427 9 H 4.103277 3.864476 5.197946 3.474339 4.286928 10 H 2.803974 2.213414 3.864476 2.792982 3.865674 11 C 3.592644 3.183426 4.360978 3.697126 4.530288 12 H 3.958388 3.778729 4.790476 3.679414 4.371914 13 H 4.202559 3.544946 5.020369 4.411613 5.355577 14 C 2.986221 2.682869 3.481691 3.427333 4.169459 15 H 2.847669 2.952074 3.143549 3.145782 3.628427 16 H 3.178425 2.646312 3.483993 3.977492 4.768066 6 7 8 9 10 6 C 0.000000 7 H 1.105248 0.000000 8 C 1.335734 2.114973 0.000000 9 H 2.130342 2.465057 1.097713 0.000000 10 H 2.143164 3.115327 1.098097 1.851748 0.000000 11 C 3.427378 4.169582 2.986389 3.482022 2.682924 12 H 3.145785 3.628530 2.847852 3.143968 2.952132 13 H 3.977445 4.768073 3.178470 3.484178 2.646285 14 C 3.697312 4.530554 3.592886 4.361329 3.183540 15 H 3.679692 4.372298 3.958697 4.790901 3.778882 16 H 4.411803 5.355828 4.202761 5.020642 3.545042 11 12 13 14 15 11 C 0.000000 12 H 1.098404 0.000000 13 H 1.098296 1.848275 0.000000 14 C 1.326742 2.131168 2.131062 0.000000 15 H 2.131169 2.513970 3.120217 1.098404 0.000000 16 H 2.131062 3.120216 2.513805 1.098296 1.848275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1204443 2.4612562 1.7542756 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7529806191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.785267200345E-01 A.U. after 10 cycles Convg = 0.5841D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.75D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.92D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.32D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382238 0.000031186 -0.000343758 2 1 -0.000004701 -0.000017597 -0.000125639 3 1 -0.000040939 0.000002706 -0.000018024 4 6 -0.001041299 -0.000043786 0.000315299 5 1 -0.000118448 0.000013233 0.000111461 6 6 -0.001041487 0.000037477 0.000315419 7 1 -0.000118351 -0.000013949 0.000111518 8 6 -0.000381719 -0.000033717 -0.000343838 9 1 -0.000040885 -0.000002971 -0.000018014 10 1 -0.000004794 0.000017548 -0.000125698 11 6 0.001357773 0.000046669 0.000051191 12 1 0.000062957 -0.000023711 0.000092935 13 1 0.000166985 -0.000022664 -0.000083593 14 6 0.001357593 -0.000038227 0.000051303 15 1 0.000062760 0.000024167 0.000092984 16 1 0.000166792 0.000023636 -0.000083547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357773 RMS 0.000375933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 7.23372 # 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 -0.695543 -1.505884 0.576583 2 1 0 -0.003391 -1.106977 1.330037 3 1 0 -0.742185 -2.601332 0.523693 4 6 0 -1.425523 -0.728889 -0.228074 5 1 0 -2.098912 -1.189546 -0.973701 6 6 0 -1.429979 0.720293 -0.228118 7 1 0 -2.106238 1.176754 -0.973726 8 6 0 -0.704734 1.501810 0.576441 9 1 0 -0.758118 2.596948 0.523490 10 1 0 -0.010084 1.107212 1.329865 11 6 0 2.025925 0.669373 -0.361931 12 1 0 1.545149 1.261431 -1.152448 13 1 0 2.496650 1.264430 0.432195 14 6 0 2.029969 -0.657305 -0.361760 15 1 0 1.552813 -1.252487 -1.152124 16 1 0 2.504315 -1.249275 0.432518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098132 0.000000 3 H 1.097716 1.851784 0.000000 4 C 1.335689 2.143157 2.130293 0.000000 5 H 2.114922 3.115322 2.464961 1.105267 0.000000 6 C 2.478467 2.793191 3.474402 1.449189 2.156582 7 H 3.404419 3.865840 4.286822 2.156582 2.366311 8 C 3.007708 2.804561 4.103652 2.478468 3.404419 9 H 4.103652 3.865125 5.198304 3.474402 4.286822 10 H 2.804560 2.214199 3.865124 2.793190 3.865839 11 C 3.608176 3.183755 4.375417 3.726332 4.565536 12 H 3.958317 3.764314 4.791897 3.693336 4.395271 13 H 4.229134 3.560884 5.044060 4.448900 5.396084 14 C 3.004828 2.683083 3.499730 3.458818 4.207780 15 H 2.847409 2.933269 3.145593 3.162042 3.656623 16 H 3.213361 2.667279 3.517972 4.018807 4.813596 6 7 8 9 10 6 C 0.000000 7 H 1.105267 0.000000 8 C 1.335689 2.114922 0.000000 9 H 2.130293 2.464962 1.097716 0.000000 10 H 2.143156 3.115322 1.098132 1.851785 0.000000 11 C 3.458868 4.207909 3.004994 3.500058 2.683134 12 H 3.162056 3.656739 2.847598 3.146015 2.933327 13 H 4.018770 4.813614 3.213412 3.518160 2.667254 14 C 3.726510 4.565796 3.608408 4.375758 3.183855 15 H 3.693602 4.395645 3.958612 4.792310 3.764451 16 H 4.449079 5.396327 4.229324 5.044321 3.560964 11 12 13 14 15 11 C 0.000000 12 H 1.098451 0.000000 13 H 1.098321 1.848365 0.000000 14 C 1.326685 2.131146 2.131014 0.000000 15 H 2.131147 2.513930 3.120219 1.098451 0.000000 16 H 2.131014 3.120218 2.513717 1.098321 1.848365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1316690 2.4259136 1.7340695 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5585030625 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.783204089558E-01 A.U. after 10 cycles Convg = 0.6035D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.90D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.06D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.30D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346957 0.000037893 -0.000361568 2 1 -0.000005803 -0.000017730 -0.000128623 3 1 -0.000036592 0.000002949 -0.000019800 4 6 -0.000999392 -0.000047830 0.000314274 5 1 -0.000111434 0.000013978 0.000113823 6 6 -0.000999613 0.000041787 0.000314403 7 1 -0.000111332 -0.000014652 0.000113886 8 6 -0.000346416 -0.000040205 -0.000361645 9 1 -0.000036539 -0.000003188 -0.000019789 10 1 -0.000005902 0.000017676 -0.000128687 11 6 0.001282985 0.000057505 0.000069532 12 1 0.000058496 -0.000030143 0.000111153 13 1 0.000158771 -0.000029111 -0.000098923 14 6 0.001282911 -0.000049531 0.000069640 15 1 0.000058268 0.000030576 0.000111202 16 1 0.000158548 0.000030025 -0.000098878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282985 RMS 0.000359555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 7.48320 # 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 -0.699909 -1.506071 0.571744 2 1 0 0.002420 -1.107321 1.315857 3 1 0 -0.748089 -2.601511 0.520011 4 6 0 -1.439313 -0.728942 -0.224063 5 1 0 -2.122252 -1.189502 -0.961041 6 6 0 -1.443769 0.720262 -0.224105 7 1 0 -2.129580 1.176571 -0.961060 8 6 0 -0.709097 1.501969 0.571601 9 1 0 -0.764017 2.597089 0.519810 10 1 0 -0.004268 1.107587 1.315679 11 6 0 2.043157 0.669402 -0.360859 12 1 0 1.548171 1.261415 -1.142670 13 1 0 2.528074 1.264492 0.424698 14 6 0 2.047197 -0.657226 -0.360686 15 1 0 1.555825 -1.252448 -1.142342 16 1 0 2.535730 -1.249147 0.425025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098168 0.000000 3 H 1.097719 1.851821 0.000000 4 C 1.335648 2.143157 2.130247 0.000000 5 H 2.114876 3.115325 2.464875 1.105285 0.000000 6 C 2.478561 2.793386 3.474458 1.449211 2.156528 7 H 3.404411 3.865998 4.286723 2.156528 2.366085 8 C 3.008054 2.805097 4.103990 2.478561 3.404411 9 H 4.103990 3.865717 5.198625 3.474458 4.286723 10 H 2.805096 2.214918 3.865717 2.793386 3.865996 11 C 3.623098 3.183194 4.389289 3.755221 4.600693 12 H 3.956268 3.747614 4.791609 3.705459 4.417237 13 H 4.256468 3.577511 5.068363 4.487186 5.437636 14 C 3.022674 2.682255 3.517029 3.489923 4.245945 15 H 2.844424 2.911506 3.145061 3.176184 3.683080 16 H 3.249137 2.689117 3.552657 4.061145 4.860198 6 7 8 9 10 6 C 0.000000 7 H 1.105285 0.000000 8 C 1.335648 2.114877 0.000000 9 H 2.130247 2.464875 1.097719 0.000000 10 H 2.143156 3.115325 1.098168 1.851822 0.000000 11 C 3.489978 4.246080 3.022839 3.517355 2.682301 12 H 3.176210 3.683209 2.844617 3.145485 2.911565 13 H 4.061117 4.860226 3.249193 3.552848 2.689093 14 C 3.755393 4.600948 3.623319 4.389621 3.183281 15 H 3.705713 4.417602 3.956550 4.792009 3.747736 16 H 4.487355 5.437872 4.256645 5.068614 3.577576 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.098352 1.848476 0.000000 14 C 1.326634 2.131129 2.130979 0.000000 15 H 2.131130 2.513875 3.120235 1.098509 0.000000 16 H 2.130979 3.120235 2.513651 1.098352 1.848476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1437475 2.3920522 1.7144531 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3729487337 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.781214078379E-01 A.U. after 10 cycles Convg = 0.7233D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.29D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315716 0.000044059 -0.000377793 2 1 -0.000007168 -0.000017805 -0.000131061 3 1 -0.000032703 0.000003170 -0.000021429 4 6 -0.000958627 -0.000051640 0.000312933 5 1 -0.000104498 0.000014660 0.000115814 6 6 -0.000958880 0.000045854 0.000313071 7 1 -0.000104389 -0.000015293 0.000115883 8 6 -0.000315151 -0.000046177 -0.000377869 9 1 -0.000032652 -0.000003385 -0.000021417 10 1 -0.000007271 0.000017745 -0.000131131 11 6 0.001213275 0.000071326 0.000086498 12 1 0.000056471 -0.000038306 0.000132946 13 1 0.000149025 -0.000037275 -0.000118042 14 6 0.001213321 -0.000063787 0.000086603 15 1 0.000056202 0.000038733 0.000132992 16 1 0.000148760 0.000038122 -0.000117998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213321 RMS 0.000344693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.73267 # 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 -0.703961 -1.506239 0.566565 2 1 0 0.008562 -1.107630 1.301057 3 1 0 -0.753560 -2.601671 0.515956 4 6 0 -1.453031 -0.728995 -0.219975 5 1 0 -2.145629 -1.189470 -0.947960 6 6 0 -1.457486 0.720231 -0.220015 7 1 0 -2.152958 1.176398 -0.947972 8 6 0 -0.713146 1.502110 0.566421 9 1 0 -0.769484 2.597214 0.515757 10 1 0 0.001879 1.107930 1.300872 11 6 0 2.060006 0.669432 -0.359522 12 1 0 1.549205 1.261386 -1.131239 13 1 0 2.560722 1.264568 0.416076 14 6 0 2.064041 -0.657152 -0.359347 15 1 0 1.556850 -1.252406 -1.130907 16 1 0 2.568368 -1.249027 0.416407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098206 0.000000 3 H 1.097722 1.851856 0.000000 4 C 1.335612 2.143165 2.130205 0.000000 5 H 2.114837 3.115335 2.464796 1.105302 0.000000 6 C 2.478644 2.793570 3.474507 1.449232 2.156479 7 H 3.404403 3.866146 4.286632 2.156479 2.365880 8 C 3.008363 2.805583 4.104291 2.478644 3.404403 9 H 4.104291 3.866254 5.198910 3.474507 4.286632 10 H 2.805583 2.215570 3.866254 2.793569 3.866145 11 C 3.637402 3.181806 4.402582 3.783714 4.635638 12 H 3.952093 3.728523 4.789487 3.715567 4.437576 13 H 4.284644 3.595002 5.093353 4.526485 5.480204 14 C 3.039752 2.680460 3.533579 3.520565 4.283824 15 H 2.838505 2.886625 3.141762 3.187968 3.707530 16 H 3.285855 2.712048 3.588142 4.104518 4.907832 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.335612 2.114837 0.000000 9 H 2.130205 2.464796 1.097722 0.000000 10 H 2.143164 3.115335 1.098206 1.851857 0.000000 11 C 3.520624 4.283965 3.039916 3.533903 2.680499 12 H 3.188004 3.707671 2.838702 3.142189 2.886682 13 H 4.104499 4.907869 3.285915 3.588336 2.712025 14 C 3.783880 4.635889 3.637612 4.402905 3.181879 15 H 3.715810 4.437932 3.952362 4.789876 3.728629 16 H 4.526645 5.480433 4.284810 5.093594 3.595051 11 12 13 14 15 11 C 0.000000 12 H 1.098578 0.000000 13 H 1.098388 1.848610 0.000000 14 C 1.326590 2.131117 2.130958 0.000000 15 H 2.131117 2.513803 3.120268 1.098578 0.000000 16 H 2.130958 3.120268 2.513607 1.098388 1.848610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1566770 2.3596683 1.6954447 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1966562919 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.779288288075E-01 A.U. after 10 cycles Convg = 0.7235D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.86D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.28D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288458 0.000049541 -0.000392153 2 1 -0.000008706 -0.000017761 -0.000132714 3 1 -0.000029242 0.000003355 -0.000022925 4 6 -0.000918997 -0.000055062 0.000311068 5 1 -0.000097720 0.000015232 0.000117264 6 6 -0.000919278 0.000049526 0.000311215 7 1 -0.000097605 -0.000015826 0.000117339 8 6 -0.000287870 -0.000051492 -0.000392230 9 1 -0.000029192 -0.000003549 -0.000022910 10 1 -0.000008813 0.000017694 -0.000132790 11 6 0.001148523 0.000088649 0.000102012 12 1 0.000057650 -0.000048494 0.000158694 13 1 0.000136997 -0.000047459 -0.000141382 14 6 0.001148708 -0.000081512 0.000102115 15 1 0.000057326 0.000048934 0.000158737 16 1 0.000136678 0.000048224 -0.000141341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148708 RMS 0.000331384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.98214 # 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 -0.707721 -1.506389 0.561077 2 1 0 0.014937 -1.107905 1.285727 3 1 0 -0.758615 -2.601813 0.511549 4 6 0 -1.466622 -0.729046 -0.215827 5 1 0 -2.168919 -1.189447 -0.934529 6 6 0 -1.471077 0.720200 -0.215865 7 1 0 -2.176251 1.176236 -0.934533 8 6 0 -0.716902 1.502235 0.560932 9 1 0 -0.774536 2.597323 0.511352 10 1 0 0.008259 1.108239 1.285535 11 6 0 2.076443 0.669464 -0.357932 12 1 0 1.548152 1.261339 -1.117965 13 1 0 2.594636 1.264660 0.406114 14 6 0 2.080474 -0.657082 -0.357755 15 1 0 1.555788 -1.252360 -1.117629 16 1 0 2.602274 -1.248914 0.406448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098244 0.000000 3 H 1.097724 1.851890 0.000000 4 C 1.335579 2.143178 2.130166 0.000000 5 H 2.114803 3.115351 2.464726 1.105317 0.000000 6 C 2.478718 2.793739 3.474550 1.449252 2.156435 7 H 3.404395 3.866285 4.286549 2.156435 2.365695 8 C 3.008637 2.806019 4.104557 2.478718 3.404396 9 H 4.104557 3.866735 5.199161 3.474551 4.286549 10 H 2.806019 2.216154 3.866735 2.793738 3.866284 11 C 3.651093 3.179695 4.415292 3.811736 4.670237 12 H 3.945689 3.706993 4.785440 3.723485 4.456076 13 H 4.313732 3.613534 5.119085 4.566781 5.523715 14 C 3.056077 2.677819 3.549380 3.550663 4.321275 15 H 2.829498 2.858533 3.135556 3.197197 3.729736 16 H 3.323593 2.736298 3.624495 4.148904 4.956415 6 7 8 9 10 6 C 0.000000 7 H 1.105317 0.000000 8 C 1.335579 2.114803 0.000000 9 H 2.130166 2.464727 1.097724 0.000000 10 H 2.143178 3.115351 1.098245 1.851891 0.000000 11 C 3.550726 4.321423 3.056239 3.549701 2.677852 12 H 3.197242 3.729888 2.829699 3.135986 2.858587 13 H 4.148893 4.956462 3.323657 3.624691 2.736273 14 C 3.811895 4.670486 3.651294 4.415607 3.179753 15 H 3.723719 4.456425 3.945945 4.785818 3.707083 16 H 4.566933 5.523938 4.313887 5.119316 3.613569 11 12 13 14 15 11 C 0.000000 12 H 1.098662 0.000000 13 H 1.098430 1.848772 0.000000 14 C 1.326551 2.131109 2.130951 0.000000 15 H 2.131109 2.513710 3.120318 1.098662 0.000000 16 H 2.130951 3.120318 2.513586 1.098430 1.848772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1704340 2.3287441 1.6770574 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0298430877 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.777418189990E-01 A.U. after 10 cycles Convg = 0.7043D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.84D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.28D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265428 0.000054124 -0.000403997 2 1 -0.000010324 -0.000017525 -0.000133242 3 1 -0.000026206 0.000003487 -0.000024275 4 6 -0.000880464 -0.000057878 0.000308344 5 1 -0.000091199 0.000015632 0.000117927 6 6 -0.000880769 0.000052585 0.000308501 7 1 -0.000091078 -0.000016188 0.000118008 8 6 -0.000264822 -0.000055935 -0.000404078 9 1 -0.000026157 -0.000003663 -0.000024259 10 1 -0.000010434 0.000017450 -0.000133324 11 6 0.001088881 0.000109815 0.000115771 12 1 0.000062900 -0.000060894 0.000188420 13 1 0.000121875 -0.000059871 -0.000169082 14 6 0.001089228 -0.000103047 0.000115871 15 1 0.000062508 0.000061374 0.000188459 16 1 0.000121489 0.000060533 -0.000169044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089228 RMS 0.000319711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.23161 # 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 -0.711228 -1.506520 0.555327 2 1 0 0.021415 -1.108144 1.269999 3 1 0 -0.763285 -2.601938 0.506821 4 6 0 -1.480032 -0.729096 -0.211643 5 1 0 -2.191983 -1.189434 -0.920845 6 6 0 -1.484487 0.720168 -0.211679 7 1 0 -2.199318 1.176085 -0.920840 8 6 0 -0.720406 1.502342 0.555181 9 1 0 -0.779203 2.597418 0.506627 10 1 0 0.014744 1.108514 1.269799 11 6 0 2.092457 0.669496 -0.356114 12 1 0 1.544991 1.261273 -1.102679 13 1 0 2.629811 1.264768 0.394591 14 6 0 2.096484 -0.657015 -0.355936 15 1 0 1.552621 -1.252306 -1.102339 16 1 0 2.637442 -1.248811 0.394929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098283 0.000000 3 H 1.097727 1.851922 0.000000 4 C 1.335549 2.143195 2.130131 0.000000 5 H 2.114772 3.115371 2.464665 1.105329 0.000000 6 C 2.478784 2.793893 3.474589 1.449271 2.156397 7 H 3.404387 3.866411 4.286475 2.156397 2.365531 8 C 3.008876 2.806404 4.104789 2.478784 3.404387 9 H 4.104789 3.867159 5.199380 3.474589 4.286475 10 H 2.806404 2.216668 3.867159 2.793893 3.866410 11 C 3.664208 3.177022 4.427438 3.839220 4.704357 12 H 3.937028 3.683073 4.779439 3.729113 4.472584 13 H 4.343778 3.633288 5.145591 4.608017 5.568050 14 C 3.071694 2.674527 3.564457 3.580151 4.358158 15 H 2.817355 2.827254 3.126392 3.203759 3.749527 16 H 3.362399 2.762088 3.661750 4.194237 5.005810 6 7 8 9 10 6 C 0.000000 7 H 1.105329 0.000000 8 C 1.335549 2.114773 0.000000 9 H 2.130130 2.464666 1.097727 0.000000 10 H 2.143195 3.115371 1.098283 1.851923 0.000000 11 C 3.580218 4.358312 3.071854 3.564777 2.674552 12 H 3.203813 3.749690 2.817559 3.126823 2.827304 13 H 4.194234 5.005867 3.362466 3.661950 2.762061 14 C 3.839375 4.704603 3.664400 4.427744 3.177066 15 H 3.729337 4.472926 3.937272 4.779806 3.683148 16 H 4.608161 5.568269 4.343923 5.145815 3.633307 11 12 13 14 15 11 C 0.000000 12 H 1.098761 0.000000 13 H 1.098479 1.848962 0.000000 14 C 1.326518 2.131103 2.130957 0.000000 15 H 2.131103 2.513591 3.120385 1.098762 0.000000 16 H 2.130957 3.120384 2.513591 1.098479 1.848963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1849637 2.2992315 1.6592921 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8724649762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.775596021326E-01 A.U. after 10 cycles Convg = 0.7068D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.28D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247138 0.000057523 -0.000412256 2 1 -0.000011930 -0.000017012 -0.000132226 3 1 -0.000023627 0.000003549 -0.000025435 4 6 -0.000842965 -0.000059816 0.000304289 5 1 -0.000085045 0.000015788 0.000117487 6 6 -0.000843289 0.000054759 0.000304457 7 1 -0.000084921 -0.000016308 0.000117574 8 6 -0.000246516 -0.000059222 -0.000412344 9 1 -0.000023577 -0.000003709 -0.000025419 10 1 -0.000012041 0.000016930 -0.000132314 11 6 0.001034758 0.000134790 0.000127221 12 1 0.000073068 -0.000075465 0.000221513 13 1 0.000102902 -0.000074510 -0.000200721 14 6 0.001035294 -0.000128356 0.000127318 15 1 0.000072595 0.000076013 0.000221546 16 1 0.000102434 0.000075046 -0.000200689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035294 RMS 0.000309764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.48107 # 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 -0.714541 -1.506633 0.549381 2 1 0 0.027825 -1.108348 1.254057 3 1 0 -0.767616 -2.602046 0.501822 4 6 0 -1.493214 -0.729145 -0.207454 5 1 0 -2.214670 -1.189430 -0.907034 6 6 0 -1.497669 0.720137 -0.207487 7 1 0 -2.222008 1.175946 -0.907020 8 6 0 -0.723716 1.502434 0.549234 9 1 0 -0.783530 2.597497 0.501630 10 1 0 0.021160 1.108751 1.253849 11 6 0 2.108062 0.669530 -0.354108 12 1 0 1.539832 1.261186 -1.085262 13 1 0 2.666172 1.264892 0.381304 14 6 0 2.112086 -0.656951 -0.353928 15 1 0 1.547454 -1.252242 -1.084920 16 1 0 2.673797 -1.248717 0.381645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098320 0.000000 3 H 1.097729 1.851950 0.000000 4 C 1.335522 2.143214 2.130099 0.000000 5 H 2.114745 3.115393 2.464614 1.105339 0.000000 6 C 2.478840 2.794030 3.474622 1.449289 2.156364 7 H 3.404378 3.866523 4.286410 2.156364 2.365387 8 C 3.009081 2.806736 4.104988 2.478840 3.404378 9 H 4.104988 3.867523 5.199568 3.474622 4.286411 10 H 2.806736 2.217109 3.867523 2.794029 3.866521 11 C 3.676829 3.174025 4.439071 3.866133 4.737877 12 H 3.926204 3.656948 4.771553 3.732470 4.487045 13 H 4.374794 3.654427 5.172875 4.650087 5.613032 14 C 3.086705 2.670865 3.578881 3.608996 4.394346 15 H 2.802192 2.792990 3.114365 3.207684 3.766851 16 H 3.402277 2.789619 3.699901 4.240397 5.055820 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335522 2.114746 0.000000 9 H 2.130099 2.464614 1.097729 0.000000 10 H 2.143214 3.115392 1.098320 1.851951 0.000000 11 C 3.609066 4.394505 3.086863 3.579197 2.670880 12 H 3.207746 3.767025 2.802396 3.114798 2.793034 13 H 4.240401 5.055887 3.402347 3.700103 2.789588 14 C 3.866283 4.738121 3.677012 4.439370 3.174055 15 H 3.732686 4.487381 3.926437 4.771910 3.657007 16 H 4.650225 5.613248 4.374929 5.173091 3.654433 11 12 13 14 15 11 C 0.000000 12 H 1.098876 0.000000 13 H 1.098532 1.849181 0.000000 14 C 1.326487 2.131097 2.130976 0.000000 15 H 2.131097 2.513440 3.120466 1.098876 0.000000 16 H 2.130976 3.120465 2.513621 1.098532 1.849181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2001688 2.2710324 1.6421279 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7240398117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.773815551249E-01 A.U. after 10 cycles Convg = 0.6841D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.81D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.82D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.29D-09 Max=3.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234329 0.000059442 -0.000415464 2 1 -0.000013460 -0.000016151 -0.000129214 3 1 -0.000021562 0.000003523 -0.000026323 4 6 -0.000806394 -0.000060583 0.000298325 5 1 -0.000079359 0.000015626 0.000115597 6 6 -0.000806727 0.000055755 0.000298502 7 1 -0.000079233 -0.000016113 0.000115690 8 6 -0.000233698 -0.000061064 -0.000415561 9 1 -0.000021514 -0.000003671 -0.000026306 10 1 -0.000013570 0.000016062 -0.000129308 11 6 0.000986796 0.000162876 0.000135558 12 1 0.000088727 -0.000091765 0.000256412 13 1 0.000079595 -0.000091004 -0.000235006 14 6 0.000987534 -0.000156746 0.000135648 15 1 0.000088161 0.000092415 0.000256434 16 1 0.000079033 0.000091398 -0.000234983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987534 RMS 0.000301564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.73054 # 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 -0.717748 -1.506729 0.543328 2 1 0 0.033956 -1.108514 1.238130 3 1 0 -0.771682 -2.602138 0.496615 4 6 0 -1.506131 -0.729194 -0.203290 5 1 0 -2.236829 -1.189436 -0.893251 6 6 0 -1.510586 0.720107 -0.203321 7 1 0 -2.244171 1.175818 -0.893227 8 6 0 -0.726918 1.502508 0.543179 9 1 0 -0.787592 2.597563 0.496426 10 1 0 0.027299 1.108950 1.237911 11 6 0 2.123311 0.669564 -0.351970 12 1 0 1.532943 1.261075 -1.065684 13 1 0 2.703567 1.265032 0.366094 14 6 0 2.127332 -0.656891 -0.351788 15 1 0 1.540560 -1.252166 -1.065339 16 1 0 2.711187 -1.248634 0.366438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098355 0.000000 3 H 1.097730 1.851975 0.000000 4 C 1.335496 2.143232 2.130071 0.000000 5 H 2.114721 3.115413 2.464571 1.105346 0.000000 6 C 2.478887 2.794145 3.474652 1.449308 2.156336 7 H 3.404368 3.866616 4.286355 2.156336 2.365265 8 C 3.009251 2.807013 4.105154 2.478887 3.404368 9 H 4.105154 3.867825 5.199725 3.474652 4.286356 10 H 2.807013 2.217474 3.867825 2.794144 3.866614 11 C 3.689096 3.171022 4.450294 3.892490 4.770711 12 H 3.913473 3.628977 4.761985 3.733747 4.499547 13 H 4.406752 3.677089 5.200904 4.692834 5.658434 14 C 3.101280 2.667213 3.592779 3.637215 4.429751 15 H 2.784343 2.756167 3.099773 3.209198 3.781827 16 H 3.443181 2.819050 3.738890 4.287211 5.106191 6 7 8 9 10 6 C 0.000000 7 H 1.105346 0.000000 8 C 1.335495 2.114721 0.000000 9 H 2.130071 2.464571 1.097730 0.000000 10 H 2.143231 3.115413 1.098355 1.851976 0.000000 11 C 3.637288 4.429916 3.101435 3.593093 2.667218 12 H 3.209266 3.782010 2.784548 3.100205 2.756204 13 H 4.287221 5.106267 3.443252 3.739093 2.819013 14 C 3.892636 4.770956 3.689270 4.450586 3.171037 15 H 3.733956 4.499880 3.913696 4.762333 3.629021 16 H 4.692966 5.658648 4.406879 5.201113 3.677080 11 12 13 14 15 11 C 0.000000 12 H 1.099004 0.000000 13 H 1.098588 1.849423 0.000000 14 C 1.326460 2.131089 2.131006 0.000000 15 H 2.131089 2.513253 3.120556 1.099004 0.000000 16 H 2.131006 3.120556 2.513677 1.098588 1.849423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2159013 2.2439800 1.6255121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5834606983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.772073135832E-01 A.U. after 10 cycles Convg = 0.8256D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.29D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227861 0.000059636 -0.000411853 2 1 -0.000014895 -0.000014894 -0.000123824 3 1 -0.000020090 0.000003404 -0.000026814 4 6 -0.000770600 -0.000059926 0.000289820 5 1 -0.000074204 0.000015090 0.000111935 6 6 -0.000770935 0.000055323 0.000290006 7 1 -0.000074080 -0.000015548 0.000112034 8 6 -0.000227229 -0.000061217 -0.000411965 9 1 -0.000020043 -0.000003542 -0.000026796 10 1 -0.000014998 0.000014798 -0.000123924 11 6 0.000945765 0.000192498 0.000139770 12 1 0.000109835 -0.000108821 0.000290402 13 1 0.000052055 -0.000108505 -0.000269538 14 6 0.000946718 -0.000186623 0.000139859 15 1 0.000109170 0.000109604 0.000290412 16 1 0.000051393 0.000108724 -0.000269525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946718 RMS 0.000294957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.98002 # 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 -0.720964 -1.506808 0.537277 2 1 0 0.039566 -1.108640 1.222485 3 1 0 -0.775587 -2.602214 0.491287 4 6 0 -1.518770 -0.729241 -0.199187 5 1 0 -2.258326 -1.189449 -0.879673 6 6 0 -1.523225 0.720078 -0.199215 7 1 0 -2.265672 1.175704 -0.879638 8 6 0 -0.730131 1.502565 0.537126 9 1 0 -0.791494 2.597613 0.491101 10 1 0 0.032917 1.109107 1.222256 11 6 0 2.138306 0.669598 -0.349774 12 1 0 1.524782 1.260943 -1.044041 13 1 0 2.741762 1.265186 0.348886 14 6 0 2.142325 -0.656831 -0.349592 15 1 0 1.532394 -1.252075 -1.043693 16 1 0 2.749378 -1.248560 0.349232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.097732 1.851996 0.000000 4 C 1.335470 2.143246 2.130048 0.000000 5 H 2.114697 3.115430 2.464539 1.105349 0.000000 6 C 2.478924 2.794236 3.474678 1.449326 2.156315 7 H 3.404356 3.866687 4.286310 2.156315 2.365165 8 C 3.009386 2.807230 4.105287 2.478924 3.404356 9 H 4.105286 3.868061 5.199852 3.474678 4.286311 10 H 2.807230 2.217757 3.868061 2.794236 3.866686 11 C 3.701220 3.168413 4.461268 3.918371 4.802835 12 H 3.899280 3.599713 4.751096 3.733339 4.510360 13 H 4.439585 3.701363 5.229609 4.736058 5.703987 14 C 3.115673 2.664048 3.606356 3.664898 4.464347 15 H 2.764413 2.717475 3.083151 3.208760 3.794783 16 H 3.485015 2.850479 3.778616 4.334459 5.156627 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335470 2.114697 0.000000 9 H 2.130048 2.464539 1.097732 0.000000 10 H 2.143245 3.115430 1.098387 1.851997 0.000000 11 C 3.664973 4.464518 3.115824 3.606666 2.664040 12 H 3.208834 3.794975 2.764616 3.083582 2.717502 13 H 4.334475 5.156712 3.485086 3.778820 2.850435 14 C 3.918514 4.803079 3.701386 4.461554 3.168413 15 H 3.733542 4.510690 3.899493 4.751436 3.599741 16 H 4.736187 5.704200 4.439704 5.229813 3.701340 11 12 13 14 15 11 C 0.000000 12 H 1.099139 0.000000 13 H 1.098640 1.849676 0.000000 14 C 1.326435 2.131074 2.131043 0.000000 15 H 2.131074 2.513029 3.120649 1.099139 0.000000 16 H 2.131043 3.120648 2.513757 1.098640 1.849677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2319588 2.2178253 1.6093526 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4488500859 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.770368788556E-01 A.U. after 10 cycles Convg = 0.7795D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.73D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=2.91D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.87D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.30D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228454 0.000057989 -0.000399640 2 1 -0.000016267 -0.000013254 -0.000115864 3 1 -0.000019294 0.000003194 -0.000026750 4 6 -0.000735421 -0.000057689 0.000278194 5 1 -0.000069588 0.000014158 0.000106283 6 6 -0.000735744 0.000053308 0.000278389 7 1 -0.000069465 -0.000014590 0.000106387 8 6 -0.000227833 -0.000059574 -0.000399766 9 1 -0.000019249 -0.000003327 -0.000026733 10 1 -0.000016364 0.000013152 -0.000115968 11 6 0.000912382 0.000221085 0.000138785 12 1 0.000135339 -0.000125083 0.000319717 13 1 0.000021295 -0.000125570 -0.000300811 14 6 0.000913548 -0.000215419 0.000138869 15 1 0.000134580 0.000126023 0.000319714 16 1 0.000020535 0.000125598 -0.000300809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913548 RMS 0.000289505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 9.22950 # 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 -0.724335 -1.506869 0.531352 2 1 0 0.044391 -1.108726 1.207412 3 1 0 -0.779469 -2.602275 0.485947 4 6 0 -1.531142 -0.729288 -0.195178 5 1 0 -2.279056 -1.189472 -0.866486 6 6 0 -1.535598 0.720050 -0.195203 7 1 0 -2.286406 1.175603 -0.866439 8 6 0 -0.733497 1.502603 0.531200 9 1 0 -0.795372 2.597648 0.485764 10 1 0 0.037751 1.109218 1.207172 11 6 0 2.153200 0.669632 -0.347614 12 1 0 1.515984 1.260793 -1.020584 13 1 0 2.780448 1.265349 0.329724 14 6 0 2.157217 -0.656773 -0.347431 15 1 0 1.523592 -1.251969 -1.020235 16 1 0 2.788061 -1.248493 0.330072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098414 0.000000 3 H 1.097732 1.852011 0.000000 4 C 1.335446 2.143253 2.130029 0.000000 5 H 2.114675 3.115442 2.464518 1.105350 0.000000 6 C 2.478951 2.794301 3.474700 1.449345 2.156299 7 H 3.404342 3.866734 4.286277 2.156299 2.365086 8 C 3.009486 2.807385 4.105385 2.478951 3.404342 9 H 4.105384 3.868228 5.199947 3.474700 4.286277 10 H 2.807386 2.217953 3.868228 2.794300 3.866733 11 C 3.713481 3.166660 4.472219 3.943931 4.834293 12 H 3.884261 3.569897 4.739413 3.731849 4.519942 13 H 4.473181 3.727274 5.258891 4.779530 5.749404 14 C 3.130218 2.661922 3.619892 3.692212 4.498189 15 H 2.743277 2.677865 3.065290 3.207073 3.806268 16 H 3.527633 2.883918 3.818939 4.381892 5.206813 6 7 8 9 10 6 C 0.000000 7 H 1.105350 0.000000 8 C 1.335446 2.114675 0.000000 9 H 2.130029 2.464518 1.097732 0.000000 10 H 2.143253 3.115442 1.098415 1.852012 0.000000 11 C 3.692290 4.498365 3.130363 3.620199 2.661901 12 H 3.207150 3.806467 2.743477 3.065718 2.677880 13 H 4.381912 5.206906 3.527703 3.819143 2.883865 14 C 3.944071 4.834538 3.713640 4.472499 3.166646 15 H 3.732048 4.520271 3.884465 4.739744 3.569911 16 H 4.779655 5.749617 4.473293 5.259090 3.727238 11 12 13 14 15 11 C 0.000000 12 H 1.099274 0.000000 13 H 1.098684 1.849925 0.000000 14 C 1.326411 2.131050 2.131082 0.000000 15 H 2.131050 2.512774 3.120732 1.099275 0.000000 16 H 2.131082 3.120732 2.513854 1.098684 1.849925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2480874 2.1922409 1.5935177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3175313109 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.768706719334E-01 A.U. after 10 cycles Convg = 0.8087D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.89D-08 Max=3.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236284 0.000054575 -0.000377517 2 1 -0.000017649 -0.000011312 -0.000105450 3 1 -0.000019227 0.000002912 -0.000025974 4 6 -0.000700718 -0.000053863 0.000263072 5 1 -0.000065454 0.000012856 0.000098612 6 6 -0.000701020 0.000049696 0.000263269 7 1 -0.000065341 -0.000013262 0.000098717 8 6 -0.000235683 -0.000056201 -0.000377657 9 1 -0.000019184 -0.000003044 -0.000025958 10 1 -0.000017732 0.000011202 -0.000105555 11 6 0.000886931 0.000245295 0.000131716 12 1 0.000162907 -0.000138572 0.000340125 13 1 -0.000010526 -0.000140284 -0.000324647 14 6 0.000888286 -0.000239790 0.000131798 15 1 0.000162066 0.000139675 0.000340109 16 1 -0.000011372 0.000140119 -0.000324659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888286 RMS 0.000284455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 9.47898 # 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 -0.728022 -1.506911 0.525691 2 1 0 0.048174 -1.108768 1.193198 3 1 0 -0.783496 -2.602318 0.480724 4 6 0 -1.543284 -0.729334 -0.191296 5 1 0 -2.298947 -1.189504 -0.853877 6 6 0 -1.547741 0.720023 -0.191318 7 1 0 -2.306302 1.175516 -0.853818 8 6 0 -0.737179 1.502621 0.525536 9 1 0 -0.799394 2.597665 0.480543 10 1 0 0.041544 1.109279 1.192946 11 6 0 2.168186 0.669666 -0.345592 12 1 0 1.507313 1.260633 -0.995734 13 1 0 2.819263 1.265518 0.308800 14 6 0 2.172202 -0.656715 -0.345408 15 1 0 1.514918 -1.251853 -0.995383 16 1 0 2.826874 -1.248431 0.309150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098437 0.000000 3 H 1.097732 1.852022 0.000000 4 C 1.335421 2.143253 2.130014 0.000000 5 H 2.114654 3.115447 2.464508 1.105348 0.000000 6 C 2.478967 2.794335 3.474718 1.449365 2.156290 7 H 3.404325 3.866754 4.286254 2.156290 2.365031 8 C 3.009546 2.807473 4.105446 2.478967 3.404326 9 H 4.105445 3.868320 5.200008 3.474718 4.286255 10 H 2.807474 2.218057 3.868321 2.794334 3.866753 11 C 3.726210 3.166252 4.483426 3.969386 4.865197 12 H 3.869206 3.540419 4.727592 3.730045 4.528897 13 H 4.507398 3.754774 5.288628 4.823003 5.794396 14 C 3.145305 2.661419 3.633733 3.719390 4.531398 15 H 2.722040 2.638503 3.047188 3.205025 3.816998 16 H 3.570853 2.919284 3.859692 4.429243 5.256438 6 7 8 9 10 6 C 0.000000 7 H 1.105348 0.000000 8 C 1.335421 2.114654 0.000000 9 H 2.130014 2.464508 1.097732 0.000000 10 H 2.143253 3.115447 1.098437 1.852023 0.000000 11 C 3.719469 4.531580 3.145445 3.634035 2.661384 12 H 3.205105 3.817204 2.722236 3.047613 2.638505 13 H 4.429267 5.256539 3.570921 3.859896 2.919221 14 C 3.969524 4.865444 3.726362 4.483700 3.166223 15 H 3.730241 4.529226 3.869402 4.727916 3.540418 16 H 4.823125 5.794611 4.507504 5.288824 3.754725 11 12 13 14 15 11 C 0.000000 12 H 1.099399 0.000000 13 H 1.098713 1.850147 0.000000 14 C 1.326387 2.131014 2.131116 0.000000 15 H 2.131015 2.512498 3.120796 1.099399 0.000000 16 H 2.131116 3.120796 2.513960 1.098713 1.850148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2639910 2.1668508 1.5778498 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1862107204 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767094672125E-01 A.U. after 10 cycles Convg = 0.8531D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.92D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.32D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250490 0.000049644 -0.000345328 2 1 -0.000019061 -0.000009215 -0.000093090 3 1 -0.000019871 0.000002585 -0.000024380 4 6 -0.000666438 -0.000048596 0.000244442 5 1 -0.000061743 0.000011254 0.000089142 6 6 -0.000666707 0.000044641 0.000244639 7 1 -0.000061638 -0.000011639 0.000089248 8 6 -0.000249922 -0.000051350 -0.000345481 9 1 -0.000019830 -0.000002720 -0.000024365 10 1 -0.000019132 0.000009097 -0.000093194 11 6 0.000868769 0.000261672 0.000118276 12 1 0.000189019 -0.000147307 0.000348068 13 1 -0.000040217 -0.000150596 -0.000337175 14 6 0.000870261 -0.000256285 0.000118354 15 1 0.000188125 0.000148562 0.000348041 16 1 -0.000041124 0.000150255 -0.000337198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870261 RMS 0.000278871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 9.72846 # 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 -0.732184 -1.506934 0.520429 2 1 0 0.050692 -1.108765 1.180102 3 1 0 -0.787843 -2.602344 0.475765 4 6 0 -1.555241 -0.729380 -0.187574 5 1 0 -2.317957 -1.189544 -0.842021 6 6 0 -1.559698 0.719997 -0.187593 7 1 0 -2.325317 1.175444 -0.841949 8 6 0 -0.741336 1.502617 0.520272 9 1 0 -0.803737 2.597663 0.475586 10 1 0 0.044072 1.109287 1.179838 11 6 0 2.183466 0.669701 -0.343812 12 1 0 1.499559 1.260475 -0.970045 13 1 0 2.857827 1.265683 0.286453 14 6 0 2.187480 -0.656655 -0.343627 15 1 0 1.507163 -1.251733 -0.969695 16 1 0 2.865437 -1.248368 0.286804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098454 0.000000 3 H 1.097732 1.852028 0.000000 4 C 1.335396 2.143243 2.130003 0.000000 5 H 2.114635 3.115446 2.464510 1.105344 0.000000 6 C 2.478971 2.794336 3.474731 1.449384 2.156288 7 H 3.404306 3.866745 4.286243 2.156288 2.365000 8 C 3.009566 2.807491 4.105466 2.478971 3.404307 9 H 4.105466 3.868333 5.200032 3.474731 4.286244 10 H 2.807491 2.218062 3.868334 2.794336 3.866745 11 C 3.739742 3.167646 4.495182 3.994968 4.895693 12 H 3.854964 3.512215 4.716349 3.728752 4.537886 13 H 4.542062 3.783731 5.318682 4.866225 5.838692 14 C 3.161330 2.663085 3.648241 3.746679 4.564135 15 H 2.701901 2.600648 3.029943 3.203573 3.827754 16 H 3.614459 2.956393 3.900694 4.476246 5.305212 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335396 2.114635 0.000000 9 H 2.130003 2.464510 1.097732 0.000000 10 H 2.143243 3.115446 1.098454 1.852029 0.000000 11 C 3.746759 4.564322 3.161464 3.648538 2.663034 12 H 3.203654 3.827965 2.702090 3.030362 2.600635 13 H 4.476272 5.305319 3.614524 3.900896 2.956318 14 C 3.995105 4.895942 3.739886 4.495451 3.167602 15 H 3.728945 4.538216 3.855151 4.716667 3.512199 16 H 4.866346 5.838910 4.542162 5.318875 3.783669 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 H 1.098723 1.850326 0.000000 14 C 1.326362 2.130968 2.131138 0.000000 15 H 2.130968 2.512220 3.120831 1.099505 0.000000 16 H 2.131138 3.120830 2.514062 1.098723 1.850326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2793549 2.1412917 1.5621937 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0514400271 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.765541715947E-01 A.U. after 10 cycles Convg = 0.8391D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.99D-07 Max=3.00D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.94D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.34D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268847 0.000043627 -0.000304677 2 1 -0.000020446 -0.000007146 -0.000079649 3 1 -0.000021087 0.000002242 -0.000021988 4 6 -0.000632637 -0.000042215 0.000222823 5 1 -0.000058395 0.000009468 0.000078391 6 6 -0.000632868 0.000038464 0.000223014 7 1 -0.000058303 -0.000009831 0.000078492 8 6 -0.000268320 -0.000045434 -0.000304835 9 1 -0.000021049 -0.000002383 -0.000021975 10 1 -0.000020501 0.000007020 -0.000079748 11 6 0.000855869 0.000267704 0.000099197 12 1 0.000209742 -0.000149959 0.000342083 13 1 -0.000064244 -0.000154910 -0.000336210 14 6 0.000857430 -0.000262406 0.000099275 15 1 0.000208831 0.000151330 0.000342050 16 1 -0.000065177 0.000154430 -0.000336243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857430 RMS 0.000271932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 9.97792 # 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 -0.736948 -1.506937 0.515685 2 1 0 0.051792 -1.108716 1.168323 3 1 0 -0.792669 -2.602351 0.471216 4 6 0 -1.567050 -0.729425 -0.184046 5 1 0 -2.336065 -1.189595 -0.831065 6 6 0 -1.571507 0.719971 -0.184062 7 1 0 -2.343431 1.175387 -0.830981 8 6 0 -0.746095 1.502589 0.515525 9 1 0 -0.808558 2.597638 0.471039 10 1 0 0.045183 1.109240 1.168046 11 6 0 2.199200 0.669737 -0.342363 12 1 0 1.493388 1.260331 -0.944121 13 1 0 2.895782 1.265838 0.263118 14 6 0 2.203215 -0.656594 -0.342178 15 1 0 1.500990 -1.251618 -0.943770 16 1 0 2.903392 -1.248298 0.263469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098466 0.000000 3 H 1.097731 1.852030 0.000000 4 C 1.335371 2.143225 2.129996 0.000000 5 H 2.114620 3.115438 2.464526 1.105339 0.000000 6 C 2.478962 2.794305 3.474737 1.449403 2.156294 7 H 3.404285 3.866708 4.286244 2.156294 2.364994 8 C 3.009539 2.807434 4.105443 2.478962 3.404286 9 H 4.105442 3.868264 5.200013 3.474737 4.286244 10 H 2.807434 2.217966 3.868265 2.794305 3.866708 11 C 3.754347 3.171187 4.507743 4.020866 4.925909 12 H 3.842292 3.486115 4.706330 3.728690 4.547486 13 H 4.576986 3.813945 5.348912 4.908962 5.882059 14 C 3.178612 2.667329 3.663727 3.774283 4.596538 15 H 2.683945 2.565449 3.014553 3.203550 3.839211 16 H 3.658221 2.994973 3.941761 4.522649 5.352883 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335371 2.114620 0.000000 9 H 2.129996 2.464526 1.097731 0.000000 10 H 2.143225 3.115439 1.098466 1.852031 0.000000 11 C 3.774363 4.596730 3.178739 3.664019 2.667263 12 H 3.203632 3.839426 2.684127 3.014967 2.565419 13 H 4.522678 5.352998 3.658283 3.941962 2.994885 14 C 4.021002 4.926162 3.754485 4.508007 3.171128 15 H 3.728881 4.547817 3.842471 4.706641 3.486085 16 H 4.909082 5.882280 4.577081 5.349101 3.813870 11 12 13 14 15 11 C 0.000000 12 H 1.099584 0.000000 13 H 1.098713 1.850451 0.000000 14 C 1.326337 2.130913 2.131144 0.000000 15 H 2.130913 2.511960 3.120834 1.099585 0.000000 16 H 2.131144 3.120834 2.514147 1.098713 1.850451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2938858 2.1152967 1.5464356 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9103310743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.764055249514E-01 A.U. after 10 cycles Convg = 0.7241D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.89D-02 Max=2.54D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.35D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288040 0.000037075 -0.000259018 2 1 -0.000021680 -0.000005277 -0.000066175 3 1 -0.000022604 0.000001906 -0.000018999 4 6 -0.000599408 -0.000035219 0.000199311 5 1 -0.000055356 0.000007636 0.000067113 6 6 -0.000599593 0.000031668 0.000199492 7 1 -0.000055279 -0.000007980 0.000067208 8 6 -0.000287565 -0.000038986 -0.000259172 9 1 -0.000022568 -0.000002055 -0.000018987 10 1 -0.000021721 0.000005142 -0.000066267 11 6 0.000844914 0.000263112 0.000076442 12 1 0.000222263 -0.000146577 0.000323901 13 1 -0.000080140 -0.000152869 -0.000322600 14 6 0.000846467 -0.000257892 0.000076520 15 1 0.000221372 0.000148014 0.000323867 16 1 -0.000081061 0.000152302 -0.000322636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846467 RMS 0.000263285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 10.22736 # 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 -0.742377 -1.506918 0.511539 2 1 0 0.051428 -1.108622 1.157971 3 1 0 -0.798072 -2.602337 0.467193 4 6 0 -1.578727 -0.729470 -0.180738 5 1 0 -2.353267 -1.189656 -0.821111 6 6 0 -1.583184 0.719945 -0.180751 7 1 0 -2.360637 1.175346 -0.821014 8 6 0 -0.751519 1.502535 0.511376 9 1 0 -0.813956 2.597590 0.467019 10 1 0 0.044829 1.109140 1.157682 11 6 0 2.215470 0.669774 -0.341302 12 1 0 1.489195 1.260209 -0.918467 13 1 0 2.932864 1.265978 0.239219 14 6 0 2.219485 -0.656531 -0.341116 15 1 0 1.496796 -1.251513 -0.918114 16 1 0 2.940474 -1.248218 0.239571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098472 0.000000 3 H 1.097730 1.852028 0.000000 4 C 1.335347 2.143199 2.129992 0.000000 5 H 2.114610 3.115427 2.464554 1.105333 0.000000 6 C 2.478939 2.794242 3.474736 1.449421 2.156308 7 H 3.404262 3.866646 4.286255 2.156307 2.365014 8 C 3.009466 2.807303 4.105373 2.478939 3.404263 9 H 4.105373 3.868114 5.199951 3.474736 4.286255 10 H 2.807304 2.217772 3.868115 2.794242 3.866646 11 C 3.770171 3.177041 4.521262 4.047172 4.955911 12 H 3.831686 3.462676 4.697968 3.730310 4.558051 13 H 4.611996 3.845192 5.379192 4.951023 5.924324 14 C 3.197312 2.674344 3.680377 3.802296 4.628679 15 H 2.668901 2.533699 3.001702 3.205478 3.851781 16 H 3.701930 3.034721 3.982734 4.568253 5.399274 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335347 2.114610 0.000000 9 H 2.129992 2.464554 1.097730 0.000000 10 H 2.143199 3.115428 1.098473 1.852029 0.000000 11 C 3.802377 4.628875 3.197433 3.680663 2.674262 12 H 3.205561 3.852000 2.669077 3.002109 2.533655 13 H 4.568283 5.399394 3.701987 3.982932 3.034620 14 C 4.047307 4.956167 3.770301 4.521520 3.176967 15 H 3.730499 4.558384 3.831859 4.698272 3.462632 16 H 4.951143 5.924549 4.612085 5.379379 3.845104 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.098688 1.850527 0.000000 14 C 1.326311 2.130857 2.131135 0.000000 15 H 2.130857 2.511734 3.120813 1.099641 0.000000 16 H 2.131136 3.120813 2.514208 1.098688 1.850527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3073646 2.0887639 1.5305336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7612566552 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.762638800354E-01 A.U. after 10 cycles Convg = 0.5434D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.98D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.36D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304695 0.000030590 -0.000212784 2 1 -0.000022661 -0.000003718 -0.000053609 3 1 -0.000024086 0.000001592 -0.000015759 4 6 -0.000566749 -0.000028246 0.000175362 5 1 -0.000052527 0.000005905 0.000056148 6 6 -0.000566891 0.000024887 0.000175528 7 1 -0.000052466 -0.000006230 0.000056235 8 6 -0.000304275 -0.000032586 -0.000212923 9 1 -0.000024054 -0.000001749 -0.000015748 10 1 -0.000022687 0.000003577 -0.000053692 11 6 0.000832200 0.000250549 0.000052800 12 1 0.000226495 -0.000138881 0.000298284 13 1 -0.000088028 -0.000145883 -0.000300473 14 6 0.000833680 -0.000245418 0.000052883 15 1 0.000225652 0.000140337 0.000298256 16 1 -0.000088907 0.000145275 -0.000300508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833680 RMS 0.000253224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.47679 # 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 -0.748462 -1.506877 0.508019 2 1 0 0.049655 -1.108488 1.149063 3 1 0 -0.804074 -2.602303 0.463757 4 6 0 -1.590262 -0.729514 -0.177672 5 1 0 -2.369572 -1.189727 -0.812200 6 6 0 -1.594719 0.719919 -0.177682 7 1 0 -2.376948 1.175321 -0.812090 8 6 0 -0.757599 1.502455 0.507854 9 1 0 -0.819954 2.597517 0.463585 10 1 0 0.043067 1.108991 1.148762 11 6 0 2.232260 0.669813 -0.340640 12 1 0 1.487044 1.260112 -0.893357 13 1 0 2.968943 1.266102 0.215047 14 6 0 2.236274 -0.656467 -0.340453 15 1 0 1.494644 -1.251421 -0.893002 16 1 0 2.976553 -1.248129 0.215400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098473 0.000000 3 H 1.097729 1.852021 0.000000 4 C 1.335325 2.143169 2.129991 0.000000 5 H 2.114606 3.115415 2.464594 1.105326 0.000000 6 C 2.478902 2.794152 3.474726 1.449439 2.156329 7 H 3.404238 3.866562 4.286276 2.156329 2.365059 8 C 3.009347 2.807104 4.105258 2.478903 3.404239 9 H 4.105258 3.867890 5.199844 3.474726 4.286276 10 H 2.807105 2.217488 3.867891 2.794153 3.866562 11 C 3.787204 3.185174 4.535761 4.073862 4.985691 12 H 3.823293 3.442068 4.691400 3.733715 4.569659 13 H 4.646973 3.877281 5.409443 4.992300 5.965407 14 C 3.217415 2.684080 3.698209 3.830694 4.660551 15 H 2.656999 2.505684 2.991618 3.209475 3.865553 16 H 3.745439 3.075379 4.023507 4.612945 5.444302 6 7 8 9 10 6 C 0.000000 7 H 1.105326 0.000000 8 C 1.335325 2.114606 0.000000 9 H 2.129991 2.464593 1.097729 0.000000 10 H 2.143169 3.115415 1.098474 1.852022 0.000000 11 C 3.830775 4.660751 3.217529 3.698490 2.683982 12 H 3.209558 3.865776 2.657168 2.992019 2.505625 13 H 4.612978 5.444428 3.745493 4.023702 3.075266 14 C 4.073996 4.985951 3.787327 4.536014 3.185084 15 H 3.733902 4.569994 3.823458 4.691697 3.442009 16 H 4.992420 5.965636 4.647057 5.409626 3.877180 11 12 13 14 15 11 C 0.000000 12 H 1.099680 0.000000 13 H 1.098658 1.850573 0.000000 14 C 1.326286 2.130804 2.131116 0.000000 15 H 2.130804 2.511545 3.120778 1.099681 0.000000 16 H 2.131116 3.120778 2.514243 1.098658 1.850574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3196859 2.0617642 1.5145198 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6041304636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761291924416E-01 A.U. after 10 cycles Convg = 0.4987D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.99D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316559 0.000024667 -0.000169831 2 1 -0.000023362 -0.000002496 -0.000042518 3 1 -0.000025249 0.000001313 -0.000012637 4 6 -0.000534536 -0.000021893 0.000152324 5 1 -0.000049761 0.000004391 0.000046153 6 6 -0.000534648 0.000018723 0.000152483 7 1 -0.000049713 -0.000004698 0.000046232 8 6 -0.000316191 -0.000026720 -0.000169956 9 1 -0.000025221 -0.000001475 -0.000012625 10 1 -0.000023377 0.000002350 -0.000042594 11 6 0.000814996 0.000234755 0.000030962 12 1 0.000225247 -0.000129663 0.000271175 13 1 -0.000090817 -0.000136711 -0.000275675 14 6 0.000816371 -0.000229740 0.000031055 15 1 0.000224463 0.000131109 0.000271156 16 1 -0.000091641 0.000136089 -0.000275703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816371 RMS 0.000242479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.72622 # 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 -0.755138 -1.506819 0.505108 2 1 0 0.046598 -1.108321 1.141546 3 1 0 -0.810629 -2.602251 0.460906 4 6 0 -1.601631 -0.729556 -0.174857 5 1 0 -2.385004 -1.189806 -0.804324 6 6 0 -1.606088 0.719893 -0.174864 7 1 0 -2.392385 1.175309 -0.804202 8 6 0 -0.764269 1.502354 0.504941 9 1 0 -0.826504 2.597425 0.460736 10 1 0 0.040021 1.108802 1.141233 11 6 0 2.249485 0.669854 -0.340352 12 1 0 1.486725 1.260037 -0.868793 13 1 0 3.004035 1.266214 0.190686 14 6 0 2.253499 -0.656401 -0.340165 15 1 0 1.494323 -1.251340 -0.868436 16 1 0 3.011644 -1.248034 0.191041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098469 0.000000 3 H 1.097728 1.852009 0.000000 4 C 1.335305 2.143137 2.129992 0.000000 5 H 2.114609 3.115403 2.464643 1.105320 0.000000 6 C 2.478855 2.794042 3.474709 1.449456 2.156358 7 H 3.404215 3.866463 4.286305 2.156358 2.365127 8 C 3.009187 2.806849 4.105104 2.478855 3.404216 9 H 4.105103 3.867604 5.199700 3.474709 4.286306 10 H 2.806849 2.217133 3.867605 2.794043 3.866463 11 C 3.805321 3.195409 4.551152 4.100833 5.015186 12 H 3.816942 3.424113 4.686492 3.738712 4.582158 13 H 4.681875 3.910113 5.439642 5.032780 6.005316 14 C 3.238764 2.696314 3.717112 3.859365 4.692086 15 H 2.648013 2.481208 2.984111 3.215314 3.880345 16 H 3.788701 3.116805 4.064050 4.656715 5.487982 6 7 8 9 10 6 C 0.000000 7 H 1.105320 0.000000 8 C 1.335305 2.114609 0.000000 9 H 2.129992 2.464643 1.097728 0.000000 10 H 2.143137 3.115404 1.098469 1.852009 0.000000 11 C 3.859448 4.692291 3.238872 3.717389 2.696202 12 H 3.215398 3.880572 2.648176 2.984507 2.481135 13 H 4.656750 5.488115 3.788751 4.064243 3.116680 14 C 4.100966 5.015449 3.805438 4.551400 3.195304 15 H 3.738897 4.582494 3.817098 4.686782 3.424038 16 H 5.032898 6.005549 4.681953 5.439821 3.909997 11 12 13 14 15 11 C 0.000000 12 H 1.099713 0.000000 13 H 1.098632 1.850612 0.000000 14 C 1.326261 2.130757 2.131093 0.000000 15 H 2.130757 2.511388 3.120744 1.099714 0.000000 16 H 2.131093 3.120744 2.514259 1.098632 1.850612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3308531 2.0344837 1.4984736 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4400870761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.760011766983E-01 A.U. after 10 cycles Convg = 0.4986D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.38D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323012 0.000019553 -0.000132236 2 1 -0.000023810 -0.000001566 -0.000033038 3 1 -0.000025962 0.000001070 -0.000009874 4 6 -0.000502623 -0.000016517 0.000130988 5 1 -0.000046939 0.000003142 0.000037425 6 6 -0.000502708 0.000013531 0.000131141 7 1 -0.000046903 -0.000003430 0.000037496 8 6 -0.000322691 -0.000021631 -0.000132344 9 1 -0.000025937 -0.000001236 -0.000009862 10 1 -0.000023817 0.000001417 -0.000033105 11 6 0.000792370 0.000220436 0.000012585 12 1 0.000222566 -0.000121552 0.000247284 13 1 -0.000092619 -0.000128211 -0.000253203 14 6 0.000793636 -0.000215565 0.000012691 15 1 0.000221836 0.000122983 0.000247275 16 1 -0.000093388 0.000127577 -0.000253222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793636 RMS 0.000231789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 10.97567 # 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 -0.762318 -1.506746 0.502764 2 1 0 0.042398 -1.108133 1.135341 3 1 0 -0.817656 -2.602186 0.458597 4 6 0 -1.612802 -0.729598 -0.172299 5 1 0 -2.399587 -1.189892 -0.797455 6 6 0 -1.617260 0.719867 -0.172303 7 1 0 -2.406973 1.175309 -0.797321 8 6 0 -0.771444 1.502236 0.502594 9 1 0 -0.833526 2.597315 0.458430 10 1 0 0.035831 1.108584 1.135018 11 6 0 2.267031 0.669896 -0.340394 12 1 0 1.487892 1.259977 -0.844565 13 1 0 3.038242 1.266317 0.166034 14 6 0 2.271044 -0.656336 -0.340205 15 1 0 1.495489 -1.251264 -0.844205 16 1 0 3.045849 -1.247934 0.166393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098460 0.000000 3 H 1.097726 1.851991 0.000000 4 C 1.335288 2.143105 2.129995 0.000000 5 H 2.114619 3.115393 2.464700 1.105315 0.000000 6 C 2.478799 2.793918 3.474686 1.449471 2.156393 7 H 3.404193 3.866355 4.286342 2.156392 2.365213 8 C 3.008996 2.806552 4.104919 2.478800 3.404193 9 H 4.104919 3.867273 5.199526 3.474686 4.286343 10 H 2.806553 2.216726 3.867273 2.793919 3.866355 11 C 3.824349 3.207519 4.567298 4.127947 5.044308 12 H 3.812282 3.408435 4.682957 3.744951 4.595277 13 H 4.716728 3.943685 5.469814 5.072510 6.044109 14 C 3.261147 2.710761 3.736909 3.888165 4.723193 15 H 2.641455 2.459789 2.978745 3.222587 3.895839 16 H 3.831745 3.158976 4.104395 4.699619 5.530384 6 7 8 9 10 6 C 0.000000 7 H 1.105315 0.000000 8 C 1.335288 2.114619 0.000000 9 H 2.129994 2.464700 1.097726 0.000000 10 H 2.143105 3.115393 1.098460 1.851992 0.000000 11 C 3.888248 4.723403 3.261250 3.737181 2.710635 12 H 3.222674 3.896071 2.641615 2.979137 2.459706 13 H 4.699657 5.530524 3.831793 4.104588 3.158841 14 C 4.128079 5.044573 3.824458 4.567540 3.207398 15 H 3.745132 4.595613 3.812430 4.683240 3.408344 16 H 5.072627 6.044346 4.716800 5.469990 3.943555 11 12 13 14 15 11 C 0.000000 12 H 1.099746 0.000000 13 H 1.098614 1.850658 0.000000 14 C 1.326238 2.130718 2.131071 0.000000 15 H 2.130718 2.511252 3.120719 1.099746 0.000000 16 H 2.131071 3.120719 2.514263 1.098614 1.850659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3409332 2.0071446 1.4824882 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2708378890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.758794739915E-01 A.U. after 10 cycles Convg = 0.5753D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.05D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.39D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324692 0.000015245 -0.000100199 2 1 -0.000024066 -0.000000860 -0.000024990 3 1 -0.000026226 0.000000860 -0.000007546 4 6 -0.000470950 -0.000012149 0.000111501 5 1 -0.000043996 0.000002149 0.000029909 6 6 -0.000471018 0.000009347 0.000111649 7 1 -0.000043973 -0.000002418 0.000029974 8 6 -0.000324411 -0.000017322 -0.000100291 9 1 -0.000026206 -0.000001026 -0.000007533 10 1 -0.000024062 0.000000708 -0.000025052 11 6 0.000764904 0.000210565 -0.000001956 12 1 0.000221761 -0.000116126 0.000228838 13 1 -0.000096745 -0.000122244 -0.000235651 14 6 0.000766084 -0.000205866 -0.000001833 15 1 0.000221069 0.000117556 0.000228838 16 1 -0.000097473 0.000121581 -0.000235660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766084 RMS 0.000221646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 11.22513 # 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 -0.769921 -1.506664 0.500944 2 1 0 0.037170 -1.107933 1.130390 3 1 0 -0.825072 -2.602113 0.456778 4 6 0 -1.623744 -0.729638 -0.170003 5 1 0 -2.413328 -1.189982 -0.791571 6 6 0 -1.628202 0.719841 -0.170003 7 1 0 -2.420720 1.175319 -0.791424 8 6 0 -0.779042 1.502107 0.500773 9 1 0 -0.840938 2.597195 0.456615 10 1 0 0.030615 1.108348 1.130055 11 6 0 2.284787 0.669940 -0.340719 12 1 0 1.490189 1.259926 -0.820357 13 1 0 3.071695 1.266416 0.140873 14 6 0 2.288799 -0.656270 -0.340528 15 1 0 1.497782 -1.251191 -0.819991 16 1 0 3.079300 -1.247836 0.141236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098447 0.000000 3 H 1.097725 1.851969 0.000000 4 C 1.335273 2.143073 2.129999 0.000000 5 H 2.114633 3.115383 2.464761 1.105309 0.000000 6 C 2.478738 2.793787 3.474659 1.449486 2.156431 7 H 3.404172 3.866243 4.286385 2.156431 2.365313 8 C 3.008785 2.806230 4.104714 2.478739 3.404172 9 H 4.104714 3.866914 5.199333 3.474659 4.286385 10 H 2.806231 2.216291 3.866914 2.793787 3.866242 11 C 3.844118 3.221301 4.584055 4.155066 5.072955 12 H 3.808931 3.394618 4.680476 3.752053 4.608723 13 H 4.751593 3.978067 5.500009 5.111557 6.081843 14 C 3.284359 2.727165 3.757418 3.916944 4.753766 15 H 2.636781 2.440881 2.975026 3.230855 3.911692 16 H 3.874646 3.201961 4.144605 4.741731 5.571574 6 7 8 9 10 6 C 0.000000 7 H 1.105309 0.000000 8 C 1.335273 2.114633 0.000000 9 H 2.129998 2.464761 1.097725 0.000000 10 H 2.143073 3.115383 1.098447 1.851970 0.000000 11 C 3.917030 4.753982 3.284458 3.757688 2.727026 12 H 3.230946 3.911931 2.636939 2.975416 2.440786 13 H 4.741774 5.571723 3.874694 4.144800 3.201817 14 C 4.155197 5.073223 3.844220 4.584292 3.221162 15 H 3.752230 4.609059 3.809068 4.680749 3.394508 16 H 5.111673 6.082085 4.751658 5.500181 3.977919 11 12 13 14 15 11 C 0.000000 12 H 1.099783 0.000000 13 H 1.098607 1.850720 0.000000 14 C 1.326216 2.130686 2.131054 0.000000 15 H 2.130686 2.511128 3.120706 1.099784 0.000000 16 H 2.131054 3.120705 2.514263 1.098607 1.850721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3500018 1.9799495 1.4666492 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0981129326 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.757637368303E-01 A.U. after 10 cycles Convg = 0.5315D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.05D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.02D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.39D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322768 0.000011609 -0.000072794 2 1 -0.000024187 -0.000000316 -0.000018093 3 1 -0.000026144 0.000000680 -0.000005589 4 6 -0.000439548 -0.000008657 0.000093563 5 1 -0.000040940 0.000001364 0.000023389 6 6 -0.000439604 0.000006039 0.000093709 7 1 -0.000040926 -0.000001614 0.000023451 8 6 -0.000322523 -0.000013666 -0.000072871 9 1 -0.000026126 -0.000000845 -0.000005576 10 1 -0.000024179 0.000000163 -0.000018150 11 6 0.000733907 0.000206193 -0.000013155 12 1 0.000224659 -0.000113885 0.000215962 13 1 -0.000104964 -0.000119499 -0.000223400 14 6 0.000735026 -0.000201684 -0.000013016 15 1 0.000223988 0.000115341 0.000215971 16 1 -0.000105669 0.000118777 -0.000223400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735026 RMS 0.000212326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.47460 # 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 -0.777883 -1.506578 0.499622 2 1 0 0.030995 -1.107730 1.126665 3 1 0 -0.832809 -2.602035 0.455410 4 6 0 -1.634419 -0.729677 -0.167978 5 1 0 -2.426218 -1.190075 -0.786675 6 6 0 -1.638878 0.719816 -0.167975 7 1 0 -2.433616 1.175335 -0.786515 8 6 0 -0.786999 1.501971 0.499449 9 1 0 -0.848672 2.597069 0.455250 10 1 0 0.024452 1.108104 1.126318 11 6 0 2.302657 0.669984 -0.341290 12 1 0 1.493320 1.259879 -0.795839 13 1 0 3.104495 1.266513 0.114947 14 6 0 2.306666 -0.656205 -0.341095 15 1 0 1.500909 -1.251116 -0.795467 16 1 0 3.112097 -1.247740 0.115317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.097724 1.851942 0.000000 4 C 1.335260 2.143042 2.130004 0.000000 5 H 2.114649 3.115373 2.464824 1.105304 0.000000 6 C 2.478675 2.793652 3.474629 1.449499 2.156473 7 H 3.404153 3.866129 4.286430 2.156473 2.365421 8 C 3.008562 2.805896 4.104498 2.478675 3.404154 9 H 4.104497 3.866542 5.199128 3.474629 4.286431 10 H 2.805896 2.215843 3.866542 2.793652 3.866129 11 C 3.864490 3.236604 4.601303 4.182063 5.101024 12 H 3.806556 3.382305 4.678769 3.759693 4.622243 13 H 4.786530 4.013353 5.530275 5.149964 6.118540 14 C 3.308230 2.745336 3.778489 3.945570 4.783696 15 H 2.633517 2.424004 2.972527 3.239741 3.927611 16 H 3.917478 3.245861 4.184741 4.783101 5.611581 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335260 2.114650 0.000000 9 H 2.130004 2.464824 1.097724 0.000000 10 H 2.143042 3.115373 1.098430 1.851943 0.000000 11 C 3.945658 4.783920 3.308326 3.778757 2.745185 12 H 3.239837 3.927857 2.633673 2.972915 2.423901 13 H 4.783149 5.611740 3.917526 4.184939 3.245710 14 C 4.182191 5.101295 3.864583 4.601534 3.236447 15 H 3.759864 4.622579 3.806681 4.679033 3.382174 16 H 5.150077 6.118785 4.786587 5.530443 4.013188 11 12 13 14 15 11 C 0.000000 12 H 1.099826 0.000000 13 H 1.098610 1.850800 0.000000 14 C 1.326195 2.130658 2.131044 0.000000 15 H 2.130658 2.511007 3.120705 1.099826 0.000000 16 H 2.131044 3.120704 2.514264 1.098610 1.850801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3581101 1.9530606 1.4510273 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9233790613 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.756536437152E-01 A.U. after 10 cycles Convg = 0.4694D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.02D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318401 0.000008538 -0.000048840 2 1 -0.000024277 0.000000098 -0.000012090 3 1 -0.000025821 0.000000527 -0.000003907 4 6 -0.000408497 -0.000005859 0.000076814 5 1 -0.000037757 0.000000750 0.000017627 6 6 -0.000408547 0.000003419 0.000076962 7 1 -0.000037753 -0.000000979 0.000017686 8 6 -0.000318184 -0.000010559 -0.000048909 9 1 -0.000025806 -0.000000690 -0.000003893 10 1 -0.000024261 -0.000000252 -0.000012143 11 6 0.000700694 0.000207094 -0.000021813 12 1 0.000231847 -0.000114653 0.000207643 13 1 -0.000117749 -0.000119872 -0.000215575 14 6 0.000701783 -0.000202787 -0.000021652 15 1 0.000231178 0.000116161 0.000207658 16 1 -0.000118449 0.000119064 -0.000215567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701783 RMS 0.000203993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.72407 # 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 -0.786160 -1.506491 0.498788 2 1 0 0.023918 -1.107530 1.124173 3 1 0 -0.840818 -2.601956 0.454471 4 6 0 -1.644789 -0.729714 -0.166243 5 1 0 -2.438221 -1.190167 -0.782796 6 6 0 -1.649249 0.719791 -0.166236 7 1 0 -2.445626 1.175357 -0.782622 8 6 0 -0.795271 1.501831 0.498613 9 1 0 -0.856677 2.596940 0.454315 10 1 0 0.017387 1.107858 1.123813 11 6 0 2.320559 0.670030 -0.342080 12 1 0 1.497075 1.259833 -0.770717 13 1 0 3.136695 1.266611 0.088012 14 6 0 2.324566 -0.656140 -0.341881 15 1 0 1.504659 -1.251037 -0.770338 16 1 0 3.144292 -1.247650 0.088389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098409 0.000000 3 H 1.097723 1.851912 0.000000 4 C 1.335250 2.143012 2.130010 0.000000 5 H 2.114668 3.115363 2.464888 1.105300 0.000000 6 C 2.478610 2.793518 3.474599 1.449511 2.156516 7 H 3.404137 3.866017 4.286479 2.156515 2.365536 8 C 3.008336 2.805559 4.104277 2.478610 3.404137 9 H 4.104277 3.866168 5.198920 3.474599 4.286479 10 H 2.805559 2.215397 3.866168 2.793518 3.866017 11 C 3.885357 3.253333 4.618949 4.208822 5.128406 12 H 3.804912 3.371233 4.677632 3.767625 4.635644 13 H 4.821579 4.049637 5.560640 5.187731 6.154165 14 C 3.332632 2.765149 3.800004 3.973920 4.812871 15 H 2.631309 2.408809 2.970926 3.248958 3.943369 16 H 3.960288 3.290778 4.224839 4.823732 5.650373 6 7 8 9 10 6 C 0.000000 7 H 1.105300 0.000000 8 C 1.335249 2.114668 0.000000 9 H 2.130010 2.464887 1.097723 0.000000 10 H 2.143012 3.115363 1.098409 1.851913 0.000000 11 C 3.974012 4.813102 3.332725 3.800271 2.764984 12 H 3.249062 3.943625 2.631466 2.971315 2.408697 13 H 4.823787 5.650544 3.960339 4.225042 3.290619 14 C 4.208948 5.128681 3.885441 4.619174 3.253156 15 H 3.767789 4.635978 3.805022 4.677885 3.371079 16 H 5.187841 6.154414 4.821627 5.560803 4.049452 11 12 13 14 15 11 C 0.000000 12 H 1.099874 0.000000 13 H 1.098621 1.850896 0.000000 14 C 1.326176 2.130632 2.131041 0.000000 15 H 2.130632 2.510881 3.120714 1.099874 0.000000 16 H 2.131041 3.120714 2.514273 1.098620 1.850897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652728 1.9266021 1.4356802 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7477834287 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.755488915229E-01 A.U. after 10 cycles Convg = 0.5512D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.02D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312511 0.000005986 -0.000027344 2 1 -0.000024429 0.000000392 -0.000006825 3 1 -0.000025337 0.000000401 -0.000002413 4 6 -0.000377825 -0.000003636 0.000060949 5 1 -0.000034431 0.000000281 0.000012471 6 6 -0.000377876 0.000001375 0.000061102 7 1 -0.000034437 -0.000000490 0.000012529 8 6 -0.000312317 -0.000007966 -0.000027406 9 1 -0.000025326 -0.000000560 -0.000002397 10 1 -0.000024405 -0.000000547 -0.000006876 11 6 0.000666261 0.000212561 -0.000028642 12 1 0.000243263 -0.000118000 0.000202557 13 1 -0.000134928 -0.000122949 -0.000210914 14 6 0.000667353 -0.000208462 -0.000028469 15 1 0.000242582 0.000119590 0.000202578 16 1 -0.000135637 0.000122023 -0.000210898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667353 RMS 0.000196771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.97355 # 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 -0.794720 -1.506405 0.498444 2 1 0 0.015957 -1.107338 1.122943 3 1 0 -0.849066 -2.601878 0.453959 4 6 0 -1.654813 -0.729750 -0.164817 5 1 0 -2.449287 -1.190258 -0.779979 6 6 0 -1.659275 0.719766 -0.164806 7 1 0 -2.456702 1.175383 -0.779789 8 6 0 -0.803826 1.501691 0.498268 9 1 0 -0.864922 2.596810 0.453809 10 1 0 0.009440 1.107614 1.122570 11 6 0 2.338424 0.670076 -0.343073 12 1 0 1.501322 1.259783 -0.744753 13 1 0 3.168290 1.266713 0.059856 14 6 0 2.342427 -0.656077 -0.342870 15 1 0 1.508899 -1.250950 -0.744364 16 1 0 3.175880 -1.247568 0.060241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098386 0.000000 3 H 1.097722 1.851878 0.000000 4 C 1.335241 2.142982 2.130018 0.000000 5 H 2.114688 3.115352 2.464951 1.105297 0.000000 6 C 2.478546 2.793387 3.474568 1.449523 2.156559 7 H 3.404122 3.865909 4.286529 2.156559 2.365653 8 C 3.008110 2.805227 4.104058 2.478546 3.404123 9 H 4.104058 3.865799 5.198712 3.474568 4.286529 10 H 2.805227 2.214962 3.865799 2.793387 3.865908 11 C 3.906636 3.271430 4.636920 4.235237 5.154988 12 H 3.803833 3.361229 4.676928 3.775680 4.648791 13 H 4.856746 4.086988 5.591105 5.224812 6.188634 14 C 3.357463 2.786522 3.821872 4.001882 4.841171 15 H 2.629922 2.395065 2.970014 3.258313 3.958812 16 H 4.003084 3.336782 4.264898 4.863577 5.687860 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335241 2.114688 0.000000 9 H 2.130017 2.464950 1.097722 0.000000 10 H 2.142983 3.115352 1.098386 1.851879 0.000000 11 C 4.001980 4.841414 3.357554 3.822139 2.786344 12 H 3.258425 3.959079 2.630081 2.970405 2.394946 13 H 4.863641 5.688047 4.003139 4.265109 3.336616 14 C 4.235360 5.155268 3.906710 4.637139 3.271230 15 H 3.775836 4.649123 3.803928 4.677168 3.361048 16 H 5.224919 6.188887 4.856784 5.591263 4.086780 11 12 13 14 15 11 C 0.000000 12 H 1.099927 0.000000 13 H 1.098637 1.851006 0.000000 14 C 1.326159 2.130607 2.131046 0.000000 15 H 2.130607 2.510745 3.120733 1.099928 0.000000 16 H 2.131045 3.120732 2.514293 1.098637 1.851006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714726 1.9006704 1.4206570 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5722122157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.754491923800E-01 A.U. after 10 cycles Convg = 0.8164D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305666 0.000003987 -0.000007741 2 1 -0.000024744 0.000000561 -0.000002236 3 1 -0.000024752 0.000000307 -0.000001037 4 6 -0.000347548 -0.000001961 0.000045853 5 1 -0.000030913 -0.000000044 0.000007856 6 6 -0.000347612 -0.000000126 0.000046020 7 1 -0.000030932 -0.000000142 0.000007918 8 6 -0.000305484 -0.000005919 -0.000007806 9 1 -0.000024746 -0.000000462 -0.000001018 10 1 -0.000024710 -0.000000720 -0.000002288 11 6 0.000631230 0.000221796 -0.000034152 12 1 0.000258578 -0.000123473 0.000199442 13 1 -0.000156090 -0.000128259 -0.000208172 14 6 0.000632337 -0.000217907 -0.000033956 15 1 0.000257873 0.000125170 0.000199468 16 1 -0.000156820 0.000127191 -0.000208151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632337 RMS 0.000190758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 12.22302 # 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 -0.803538 -1.506322 0.498601 2 1 0 0.007123 -1.107157 1.123012 3 1 0 -0.857527 -2.601802 0.453883 4 6 0 -1.664449 -0.729784 -0.163723 5 1 0 -2.459359 -1.190347 -0.778275 6 6 0 -1.668913 0.719742 -0.163707 7 1 0 -2.466786 1.175413 -0.778066 8 6 0 -0.812639 1.501553 0.498423 9 1 0 -0.873382 2.596681 0.453739 10 1 0 0.000622 1.107375 1.122623 11 6 0 2.356188 0.670123 -0.344258 12 1 0 1.505994 1.259729 -0.717758 13 1 0 3.199221 1.266819 0.030308 14 6 0 2.360187 -0.656014 -0.344049 15 1 0 1.513562 -1.250854 -0.717359 16 1 0 3.206803 -1.247497 0.030704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098360 0.000000 3 H 1.097721 1.851842 0.000000 4 C 1.335234 2.142954 2.130026 0.000000 5 H 2.114709 3.115341 2.465012 1.105294 0.000000 6 C 2.478484 2.793260 3.474539 1.449533 2.156603 7 H 3.404111 3.865805 4.286580 2.156603 2.365771 8 C 3.007888 2.804904 4.103842 2.478484 3.404111 9 H 4.103842 3.865440 5.198507 3.474538 4.286580 10 H 2.804904 2.214541 3.865440 2.793260 3.865805 11 C 3.928255 3.290852 4.655156 4.261203 5.180657 12 H 3.803222 3.352192 4.676579 3.783758 4.661605 13 H 4.892002 4.125439 5.621641 5.261118 6.221816 14 C 3.382638 2.809396 3.844017 4.029349 4.868479 15 H 2.629216 2.382639 2.969668 3.267688 3.973849 16 H 4.045832 3.383901 4.304881 4.902543 5.723907 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335234 2.114709 0.000000 9 H 2.130026 2.465012 1.097721 0.000000 10 H 2.142954 3.115342 1.098361 1.851843 0.000000 11 C 4.029454 4.868735 3.382728 3.844287 2.809202 12 H 3.267812 3.974132 2.629379 2.970063 2.382511 13 H 4.902618 5.724112 4.045893 4.305104 3.383727 14 C 4.261323 5.180942 3.928318 4.655369 3.290625 15 H 3.783904 4.661934 3.803299 4.676804 3.351979 16 H 5.261220 6.222075 4.892029 5.621794 4.125203 11 12 13 14 15 11 C 0.000000 12 H 1.099985 0.000000 13 H 1.098659 1.851127 0.000000 14 C 1.326143 2.130580 2.131058 0.000000 15 H 2.130581 2.510594 3.120758 1.099986 0.000000 16 H 2.131058 3.120757 2.514327 1.098659 1.851128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766717 1.8753438 1.4060014 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3973751647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.753542812272E-01 A.U. after 10 cycles Convg = 0.5814D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298150 0.000002630 0.000010159 2 1 -0.000025296 0.000000593 0.000001649 3 1 -0.000024097 0.000000249 0.000000255 4 6 -0.000317653 -0.000000865 0.000031577 5 1 -0.000027158 -0.000000215 0.000003817 6 6 -0.000317728 -0.000001049 0.000031758 7 1 -0.000027186 0.000000053 0.000003876 8 6 -0.000297984 -0.000004510 0.000010097 9 1 -0.000024092 -0.000000398 0.000000274 10 1 -0.000025254 -0.000000757 0.000001602 11 6 0.000595884 0.000234081 -0.000038605 12 1 0.000277369 -0.000130660 0.000197196 13 1 -0.000180776 -0.000135382 -0.000206259 14 6 0.000597020 -0.000230405 -0.000038390 15 1 0.000276636 0.000132491 0.000197227 16 1 -0.000181535 0.000134145 -0.000206232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597020 RMS 0.000186022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 12.47248 # 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 -0.812593 -1.506242 0.499268 2 1 0 -0.002570 -1.106986 1.124402 3 1 0 -0.866181 -2.601729 0.454256 4 6 0 -1.673657 -0.729817 -0.162978 5 1 0 -2.468385 -1.190433 -0.777722 6 6 0 -1.678124 0.719719 -0.162957 7 1 0 -2.475825 1.175446 -0.777494 8 6 0 -0.821688 1.501417 0.499089 9 1 0 -0.882036 2.596554 0.454119 10 1 0 -0.009054 1.107142 1.123996 11 6 0 2.373791 0.670170 -0.345627 12 1 0 1.511073 1.259667 -0.689595 13 1 0 3.229387 1.266931 -0.000755 14 6 0 2.377785 -0.655952 -0.345412 15 1 0 1.518630 -1.250746 -0.689183 16 1 0 3.236959 -1.247437 -0.000348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098333 0.000000 3 H 1.097720 1.851804 0.000000 4 C 1.335230 2.142928 2.130036 0.000000 5 H 2.114731 3.115331 2.465073 1.105292 0.000000 6 C 2.478425 2.793139 3.474510 1.449542 2.156647 7 H 3.404102 3.865708 4.286632 2.156647 2.365890 8 C 3.007673 2.804593 4.103632 2.478424 3.404102 9 H 4.103633 3.865094 5.198308 3.474510 4.286631 10 H 2.804592 2.214138 3.865093 2.793139 3.865707 11 C 3.950146 3.311549 4.673602 4.286625 5.205306 12 H 3.803034 3.344061 4.676549 3.791816 4.674060 13 H 4.927282 4.164973 5.652189 5.296523 6.253552 14 C 3.408077 2.833702 3.866372 4.056220 4.894683 15 H 2.629125 2.371457 2.969838 3.277035 3.988455 16 H 4.088456 3.432104 4.344714 4.940499 5.758343 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335230 2.114731 0.000000 9 H 2.130035 2.465073 1.097720 0.000000 10 H 2.142928 3.115331 1.098334 1.851805 0.000000 11 C 4.056332 4.894955 3.408167 3.866647 2.833493 12 H 3.277173 3.988756 2.629294 2.970239 2.371320 13 H 4.940588 5.758570 4.088525 4.344951 3.431923 14 C 4.286742 5.205597 3.950196 4.673808 3.311292 15 H 3.791950 4.674386 3.803089 4.676757 3.343811 16 H 5.296620 6.253817 4.927297 5.652338 4.164708 11 12 13 14 15 11 C 0.000000 12 H 1.100047 0.000000 13 H 1.098684 1.851258 0.000000 14 C 1.326128 2.130551 2.131078 0.000000 15 H 2.130551 2.510424 3.120788 1.100048 0.000000 16 H 2.131078 3.120788 2.514380 1.098683 1.851259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808258 1.8506888 1.3917526 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2238708508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.752639322682E-01 A.U. after 10 cycles Convg = 0.8400D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.00D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.99D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290031 0.000002017 0.000026265 2 1 -0.000026142 0.000000476 0.000004778 3 1 -0.000023366 0.000000232 0.000001460 4 6 -0.000288130 -0.000000420 0.000018317 5 1 -0.000023108 -0.000000218 0.000000404 6 6 -0.000288222 -0.000001329 0.000018508 7 1 -0.000023151 0.000000084 0.000000463 8 6 -0.000289870 -0.000003840 0.000026202 9 1 -0.000023368 -0.000000375 0.000001482 10 1 -0.000026085 -0.000000648 0.000004732 11 6 0.000560281 0.000248768 -0.000042124 12 1 0.000299157 -0.000139196 0.000194868 13 1 -0.000208508 -0.000143942 -0.000204201 14 6 0.000561463 -0.000245305 -0.000041886 15 1 0.000298384 0.000141173 0.000194901 16 1 -0.000209304 0.000142521 -0.000204171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561463 RMS 0.000182581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 12.72195 # 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 -0.821860 -1.506167 0.500448 2 1 0 -0.013102 -1.106827 1.127116 3 1 0 -0.875009 -2.601660 0.455087 4 6 0 -1.682400 -0.729848 -0.162598 5 1 0 -2.476319 -1.190515 -0.778346 6 6 0 -1.686870 0.719697 -0.162570 7 1 0 -2.483776 1.175482 -0.778093 8 6 0 -0.830950 1.501283 0.500267 9 1 0 -0.890864 2.596430 0.454959 10 1 0 -0.019566 1.106915 1.126690 11 6 0 2.391175 0.670217 -0.347169 12 1 0 1.516584 1.259596 -0.660168 13 1 0 3.258650 1.267049 -0.033413 14 6 0 2.395163 -0.655892 -0.346947 15 1 0 1.524130 -1.250625 -0.659742 16 1 0 3.266211 -1.247391 -0.032992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098306 0.000000 3 H 1.097719 1.851765 0.000000 4 C 1.335227 2.142903 2.130046 0.000000 5 H 2.114754 3.115322 2.465133 1.105291 0.000000 6 C 2.478367 2.793024 3.474483 1.449551 2.156691 7 H 3.404096 3.865616 4.286685 2.156691 2.366009 8 C 3.007464 2.804293 4.103429 2.478367 3.404096 9 H 4.103429 3.864761 5.198114 3.474482 4.286684 10 H 2.804292 2.213752 3.864759 2.793023 3.865615 11 C 3.972241 3.333459 4.692202 4.311411 5.228837 12 H 3.803261 3.336807 4.676838 3.799863 4.686180 13 H 4.962489 4.205529 5.682665 5.330878 6.283663 14 C 3.433698 2.859361 3.888869 4.082398 4.919682 15 H 2.629640 2.361487 2.970523 3.286365 4.002658 16 H 4.130841 3.481308 4.384287 4.977289 5.790979 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335227 2.114754 0.000000 9 H 2.130046 2.465133 1.097719 0.000000 10 H 2.142903 3.115322 1.098306 1.851766 0.000000 11 C 4.082521 4.919973 3.433789 3.889150 2.859133 12 H 3.286520 4.002982 2.629817 2.970932 2.361341 13 H 4.977394 5.791234 4.130921 4.384544 3.481118 14 C 4.311524 5.229136 3.972277 4.692401 3.333168 15 H 3.799983 4.686503 3.803291 4.677027 3.336515 16 H 5.330970 6.283935 4.962490 5.682810 4.205229 11 12 13 14 15 11 C 0.000000 12 H 1.100112 0.000000 13 H 1.098710 1.851397 0.000000 14 C 1.326115 2.130517 2.131107 0.000000 15 H 2.130517 2.510233 3.120823 1.100113 0.000000 16 H 2.131106 3.120822 2.514452 1.098710 1.851398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838940 1.8267624 1.3779458 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0522183660 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.751779809351E-01 A.U. after 10 cycles Convg = 0.6094D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.80D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.99D-07 Max=3.04D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.97D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281213 0.000002224 0.000040331 2 1 -0.000027272 0.000000203 0.000007080 3 1 -0.000022559 0.000000257 0.000002564 4 6 -0.000258968 -0.000000673 0.000006305 5 1 -0.000018748 -0.000000047 -0.000002302 6 6 -0.000259084 -0.000000912 0.000006506 7 1 -0.000018803 -0.000000057 -0.000002252 8 6 -0.000281056 -0.000003979 0.000040269 9 1 -0.000022560 -0.000000395 0.000002582 10 1 -0.000027205 -0.000000388 0.000007048 11 6 0.000524322 0.000265288 -0.000044698 12 1 0.000323413 -0.000148744 0.000191615 13 1 -0.000238795 -0.000153617 -0.000201142 14 6 0.000525554 -0.000262040 -0.000044446 15 1 0.000322602 0.000150891 0.000191649 16 1 -0.000239628 0.000151990 -0.000201109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525554 RMS 0.000180401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 12.97140 # 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 -0.831313 -1.506096 0.502134 2 1 0 -0.024438 -1.106679 1.131128 3 1 0 -0.883991 -2.601595 0.456380 4 6 0 -1.690650 -0.729877 -0.162586 5 1 0 -2.483135 -1.190594 -0.780141 6 6 0 -1.695124 0.719675 -0.162552 7 1 0 -2.490609 1.175521 -0.779865 8 6 0 -0.840398 1.501153 0.501951 9 1 0 -0.899847 2.596308 0.456261 10 1 0 -0.030882 1.106694 1.130682 11 6 0 2.408289 0.670264 -0.348872 12 1 0 1.522586 1.259516 -0.629421 13 1 0 3.286848 1.267174 -0.067703 14 6 0 2.412270 -0.655833 -0.348642 15 1 0 1.530118 -1.250489 -0.628980 16 1 0 3.294397 -1.247360 -0.067267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098278 0.000000 3 H 1.097719 1.851726 0.000000 4 C 1.335226 2.142881 2.130058 0.000000 5 H 2.114778 3.115314 2.465192 1.105290 0.000000 6 C 2.478313 2.792914 3.474457 1.449559 2.156735 7 H 3.404093 3.865531 4.286738 2.156735 2.366126 8 C 3.007262 2.804005 4.103232 2.478312 3.404093 9 H 4.103232 3.864440 5.197927 3.474456 4.286738 10 H 2.804003 2.213383 3.864438 2.792913 3.865530 11 C 3.994468 3.356499 4.710902 4.335481 5.251172 12 H 3.803928 3.330419 4.677473 3.807953 4.698038 13 H 4.997499 4.246998 5.712962 5.364019 6.311965 14 C 3.459421 2.886264 3.911442 4.107803 4.943394 15 H 2.630800 2.352722 2.971769 3.295740 4.016545 16 H 4.172846 3.531374 4.423469 5.012740 5.821622 6 7 8 9 10 6 C 0.000000 7 H 1.105290 0.000000 8 C 1.335226 2.114778 0.000000 9 H 2.130057 2.465192 1.097719 0.000000 10 H 2.142881 3.115314 1.098279 1.851727 0.000000 11 C 4.107938 4.943707 3.459515 3.911732 2.886019 12 H 3.295915 4.016893 2.630986 2.972187 2.352568 13 H 5.012863 5.821906 4.172938 4.423748 3.531177 14 C 4.335589 5.251479 3.994489 4.711094 3.356172 15 H 3.808056 4.698354 3.803930 4.677640 3.330081 16 H 5.364105 6.312245 4.997485 5.713102 4.246661 11 12 13 14 15 11 C 0.000000 12 H 1.100179 0.000000 13 H 1.098738 1.851542 0.000000 14 C 1.326103 2.130478 2.131143 0.000000 15 H 2.130478 2.510016 3.120859 1.100180 0.000000 16 H 2.131143 3.120858 2.514545 1.098737 1.851543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858450 1.8036112 1.3646106 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8828601665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750963477096E-01 A.U. after 10 cycles Convg = 0.4934D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.97D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.95D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271433 0.000003260 0.000051963 2 1 -0.000028615 -0.000000211 0.000008498 3 1 -0.000021657 0.000000324 0.000003550 4 6 -0.000230220 -0.000001638 -0.000004168 5 1 -0.000014130 0.000000301 -0.000004214 6 6 -0.000230358 0.000000210 -0.000003964 7 1 -0.000014200 -0.000000371 -0.000004169 8 6 -0.000271272 -0.000004945 0.000051902 9 1 -0.000021664 -0.000000454 0.000003571 10 1 -0.000028534 0.000000014 0.000008471 11 6 0.000487805 0.000283088 -0.000046274 12 1 0.000349541 -0.000158999 0.000186687 13 1 -0.000271084 -0.000164084 -0.000196301 14 6 0.000489108 -0.000280058 -0.000045999 15 1 0.000348679 0.000161315 0.000186717 16 1 -0.000271966 0.000162250 -0.000196270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489108 RMS 0.000179380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 13.22085 # 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 -0.840924 -1.506028 0.504306 2 1 0 -0.036526 -1.106541 1.136373 3 1 0 -0.893104 -2.601532 0.458127 4 6 0 -1.698389 -0.729904 -0.162939 5 1 0 -2.488829 -1.190669 -0.783074 6 6 0 -1.702868 0.719656 -0.162897 7 1 0 -2.496326 1.175562 -0.782770 8 6 0 -0.850003 1.501025 0.504121 9 1 0 -0.908963 2.596188 0.458018 10 1 0 -0.042947 1.106479 1.135904 11 6 0 2.425086 0.670311 -0.350721 12 1 0 1.529168 1.259426 -0.597337 13 1 0 3.313805 1.267304 -0.103614 14 6 0 2.429058 -0.655776 -0.350482 15 1 0 1.536683 -1.250337 -0.596879 16 1 0 3.321338 -1.247345 -0.103161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098251 0.000000 3 H 1.097718 1.851686 0.000000 4 C 1.335226 2.142861 2.130070 0.000000 5 H 2.114803 3.115308 2.465249 1.105291 0.000000 6 C 2.478260 2.792810 3.474432 1.449567 2.156779 7 H 3.404092 3.865451 4.286792 2.156779 2.366244 8 C 3.007066 2.803727 4.103041 2.478260 3.404092 9 H 4.103041 3.864131 5.197744 3.474431 4.286791 10 H 2.803725 2.213029 3.864129 2.792809 3.865450 11 C 4.016758 3.380560 4.729649 4.358774 5.272262 12 H 3.805088 3.324898 4.678505 3.816184 4.709753 13 H 5.032168 4.289223 5.742956 5.395781 6.338286 14 C 3.485165 2.914281 3.934029 4.132371 4.965770 15 H 2.632680 2.345171 2.973657 3.305275 4.030258 16 H 4.214305 3.582112 4.462107 5.046680 5.850089 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335226 2.114803 0.000000 9 H 2.130069 2.465249 1.097718 0.000000 10 H 2.142861 3.115309 1.098251 1.851687 0.000000 11 C 4.132519 4.966109 3.485262 3.934329 2.914014 12 H 3.305472 4.030635 2.632876 2.974086 2.345008 13 H 5.046825 5.850409 4.214412 4.462413 3.581907 14 C 4.358878 5.272578 4.016763 4.729834 3.380191 15 H 3.816268 4.710064 3.805058 4.678648 3.324507 16 H 5.395860 6.338577 5.032138 5.743093 4.288844 11 12 13 14 15 11 C 0.000000 12 H 1.100248 0.000000 13 H 1.098765 1.851690 0.000000 14 C 1.326093 2.130432 2.131187 0.000000 15 H 2.130432 2.509775 3.120896 1.100249 0.000000 16 H 2.131187 3.120895 2.514660 1.098765 1.851691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3866683 1.7812683 1.3517679 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7161488514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.750190608178E-01 A.U. after 10 cycles Convg = 0.7531D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.95D-07 Max=3.00D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.93D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.39D-09 Max=3.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260351 0.000005059 0.000060791 2 1 -0.000030038 -0.000000743 0.000009019 3 1 -0.000020634 0.000000427 0.000004371 4 6 -0.000202005 -0.000003264 -0.000012814 5 1 -0.000009341 0.000000801 -0.000005308 6 6 -0.000202182 0.000001987 -0.000012596 7 1 -0.000009430 -0.000000836 -0.000005271 8 6 -0.000260183 -0.000006661 0.000060726 9 1 -0.000020645 -0.000000548 0.000004393 10 1 -0.000029937 0.000000530 0.000009004 11 6 0.000450517 0.000301602 -0.000046762 12 1 0.000376811 -0.000169618 0.000179394 13 1 -0.000304720 -0.000175035 -0.000188969 14 6 0.000451875 -0.000298797 -0.000046462 15 1 0.000375908 0.000172121 0.000179423 16 1 -0.000305644 0.000172976 -0.000188939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451875 RMS 0.000179356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 13.47030 # 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 -0.850663 -1.505964 0.506933 2 1 0 -0.049301 -1.106411 1.142757 3 1 0 -0.902329 -2.601472 0.460311 4 6 0 -1.705611 -0.729930 -0.163641 5 1 0 -2.493425 -1.190741 -0.787078 6 6 0 -1.710097 0.719637 -0.163590 7 1 0 -2.500947 1.175607 -0.786741 8 6 0 -0.859736 1.500899 0.506746 9 1 0 -0.918192 2.596071 0.460214 10 1 0 -0.055694 1.106268 1.142261 11 6 0 2.441532 0.670358 -0.352697 12 1 0 1.536442 1.259328 -0.563936 13 1 0 3.339342 1.267440 -0.141096 14 6 0 2.445495 -0.655721 -0.352447 15 1 0 1.543937 -1.250168 -0.563458 16 1 0 3.346856 -1.247346 -0.140624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098224 0.000000 3 H 1.097717 1.851648 0.000000 4 C 1.335228 2.142844 2.130082 0.000000 5 H 2.114828 3.115305 2.465305 1.105293 0.000000 6 C 2.478210 2.792711 3.474407 1.449573 2.156823 7 H 3.404093 3.865377 4.286846 2.156823 2.366360 8 C 3.006876 2.803459 4.102855 2.478209 3.404093 9 H 4.102856 3.863833 5.197567 3.474407 4.286845 10 H 2.803457 2.212688 3.863830 2.792710 3.865376 11 C 4.039046 3.405516 4.748396 4.381250 5.292087 12 H 3.806819 3.320256 4.680007 3.824695 4.721489 13 H 5.066345 4.332014 5.772516 5.426007 6.362477 14 C 3.510855 2.943257 3.956570 4.156060 4.986791 15 H 2.635390 2.338856 2.976297 3.315127 4.043988 16 H 4.255042 3.633292 4.500040 5.078945 5.876223 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335228 2.114828 0.000000 9 H 2.130082 2.465305 1.097717 0.000000 10 H 2.142844 3.115305 1.098225 1.851649 0.000000 11 C 4.156226 4.987161 3.510956 3.956885 2.942967 12 H 3.315351 4.044399 2.635600 2.976741 2.338682 13 H 5.079116 5.876587 4.255169 4.500381 3.633077 14 C 4.381349 5.292416 4.039031 4.748573 3.405099 15 H 3.824757 4.721794 3.806751 4.680121 3.319803 16 H 5.426078 6.362781 5.066297 5.772650 4.331586 11 12 13 14 15 11 C 0.000000 12 H 1.100317 0.000000 13 H 1.098792 1.851839 0.000000 14 C 1.326084 2.130379 2.131238 0.000000 15 H 2.130379 2.509507 3.120932 1.100318 0.000000 16 H 2.131238 3.120931 2.514797 1.098791 1.851841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3863708 1.7597508 1.3394288 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5523170227 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.749462737617E-01 A.U. after 10 cycles Convg = 0.7611D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=2.92D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.93D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.39D-09 Max=3.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247553 0.000007477 0.000066452 2 1 -0.000031353 -0.000001354 0.000008668 3 1 -0.000019466 0.000000555 0.000004996 4 6 -0.000174505 -0.000005435 -0.000019386 5 1 -0.000004534 0.000001423 -0.000005574 6 6 -0.000174722 0.000004300 -0.000019160 7 1 -0.000004644 -0.000001419 -0.000005551 8 6 -0.000247378 -0.000008983 0.000066390 9 1 -0.000019482 -0.000000667 0.000005016 10 1 -0.000031231 0.000001124 0.000008671 11 6 0.000412209 0.000320306 -0.000046082 12 1 0.000404460 -0.000180303 0.000169174 13 1 -0.000338989 -0.000186165 -0.000178539 14 6 0.000413619 -0.000317731 -0.000045760 15 1 0.000403520 0.000182995 0.000169199 16 1 -0.000339952 0.000183875 -0.000178513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413619 RMS 0.000180125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 13.71974 # 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 -0.860501 -1.505902 0.509971 2 1 0 -0.062683 -1.106289 1.150156 3 1 0 -0.911646 -2.601415 0.462902 4 6 0 -1.712327 -0.729954 -0.164669 5 1 0 -2.496971 -1.190809 -0.792060 6 6 0 -1.716819 0.719619 -0.164608 7 1 0 -2.504524 1.175654 -0.791688 8 6 0 -0.869568 1.500776 0.509781 9 1 0 -0.927515 2.595955 0.462818 10 1 0 -0.069046 1.106061 1.149629 11 6 0 2.457607 0.670404 -0.354778 12 1 0 1.544540 1.259221 -0.529272 13 1 0 3.363286 1.267578 -0.180056 14 6 0 2.461558 -0.655667 -0.354517 15 1 0 1.552013 -1.249983 -0.528772 16 1 0 3.370779 -1.247364 -0.179562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 H 1.097716 1.851610 0.000000 4 C 1.335231 2.142829 2.130094 0.000000 5 H 2.114854 3.115302 2.465359 1.105294 0.000000 6 C 2.478161 2.792618 3.474383 1.449580 2.156866 7 H 3.404096 3.865308 4.286899 2.156866 2.366475 8 C 3.006692 2.803200 4.102675 2.478161 3.404095 9 H 4.102675 3.863545 5.197394 3.474383 4.286898 10 H 2.803198 2.212359 3.863541 2.792616 3.865307 11 C 4.061273 3.431228 4.767103 4.402896 5.310667 12 H 3.809220 3.316516 4.682070 3.833658 4.733447 13 H 5.099873 4.375153 5.801513 5.454559 6.384421 14 C 3.536427 2.973028 3.979022 4.178861 5.006480 15 H 2.639073 2.333814 2.979833 3.325495 4.057967 16 H 4.294884 3.684659 4.537112 5.109393 5.899902 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335231 2.114854 0.000000 9 H 2.130094 2.465359 1.097716 0.000000 10 H 2.142829 3.115302 1.098199 1.851611 0.000000 11 C 4.179046 5.006886 3.536535 3.979355 2.972712 12 H 3.325751 4.058419 2.639299 2.980295 2.333630 13 H 5.109596 5.900316 4.295033 4.537493 3.684434 14 C 4.402989 5.311010 4.061239 4.767274 3.430758 15 H 3.833694 4.733744 3.809111 4.682152 3.315993 16 H 5.454622 6.384739 5.099805 5.801645 4.374672 11 12 13 14 15 11 C 0.000000 12 H 1.100384 0.000000 13 H 1.098817 1.851987 0.000000 14 C 1.326077 2.130319 2.131295 0.000000 15 H 2.130319 2.509215 3.120965 1.100385 0.000000 16 H 2.131295 3.120964 2.514953 1.098816 1.851989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3849788 1.7390574 1.3275923 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3914528625 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748782748694E-01 A.U. after 10 cycles Convg = 0.8222D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.91D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.88D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.38D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232599 0.000010305 0.000068668 2 1 -0.000032331 -0.000001995 0.000007508 3 1 -0.000018132 0.000000696 0.000005386 4 6 -0.000147959 -0.000007985 -0.000023696 5 1 0.000000096 0.000002117 -0.000005050 6 6 -0.000148219 0.000006987 -0.000023460 7 1 -0.000000038 -0.000002075 -0.000005040 8 6 -0.000232414 -0.000011699 0.000068604 9 1 -0.000018153 -0.000000798 0.000005407 10 1 -0.000032186 0.000001751 0.000007525 11 6 0.000372655 0.000338667 -0.000044161 12 1 0.000431643 -0.000190752 0.000155573 13 1 -0.000373069 -0.000197160 -0.000164530 14 6 0.000374120 -0.000336331 -0.000043812 15 1 0.000430660 0.000193622 0.000155590 16 1 -0.000374074 0.000194649 -0.000164511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431643 RMS 0.000181455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860275 -1.505903 0.509892 2 1 0 -0.062514 -1.106284 1.150125 3 1 0 -0.911382 -2.601416 0.462784 4 6 0 -1.712096 -0.729953 -0.164733 5 1 0 -2.496717 -1.190808 -0.792134 6 6 0 -1.716589 0.719620 -0.164672 7 1 0 -2.504269 1.175654 -0.791763 8 6 0 -0.869342 1.500779 0.509702 9 1 0 -0.927250 2.595957 0.462700 10 1 0 -0.068878 1.106058 1.149600 11 6 0 2.457165 0.670403 -0.354635 12 1 0 1.544453 1.259226 -0.526932 13 1 0 3.362510 1.267563 -0.182180 14 6 0 2.461117 -0.655669 -0.354374 15 1 0 1.551926 -1.249986 -0.526432 16 1 0 3.370004 -1.247355 -0.181686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 H 1.097715 1.851602 0.000000 4 C 1.335222 2.142801 2.130092 0.000000 5 H 2.114829 3.115262 2.465344 1.105283 0.000000 6 C 2.478157 2.792594 3.474383 1.449580 2.156860 7 H 3.404082 3.865273 4.286891 2.156860 2.366475 8 C 3.006696 2.803193 4.102678 2.478157 3.404081 9 H 4.102679 3.863536 5.197397 3.474382 4.286890 10 H 2.803190 2.212351 3.863533 2.792592 3.865272 11 C 4.060680 3.430700 4.766559 4.402250 5.310034 12 H 3.808367 3.315192 4.681369 3.833162 4.733292 13 H 5.099313 4.375040 5.800959 5.453623 6.383273 14 C 3.535745 2.972420 3.978370 4.178180 5.005809 15 H 2.637836 2.331933 2.978724 3.324922 4.057784 16 H 4.294227 3.684535 4.536417 5.108398 5.898665 6 7 8 9 10 6 C 0.000000 7 H 1.105283 0.000000 8 C 1.335222 2.114829 0.000000 9 H 2.130092 2.465344 1.097715 0.000000 10 H 2.142801 3.115262 1.098188 1.851603 0.000000 11 C 4.178365 5.006215 3.535853 3.978701 2.972106 12 H 3.325176 4.058234 2.638061 2.979184 2.331750 13 H 5.108600 5.899079 4.294376 4.536799 3.684311 14 C 4.402343 5.310377 4.060646 4.766730 3.430232 15 H 3.833198 4.733587 3.808257 4.681451 3.314670 16 H 5.453687 6.383591 5.099246 5.801092 4.374561 11 12 13 14 15 11 C 0.000000 12 H 1.099746 0.000000 13 H 1.098176 1.850474 0.000000 14 C 1.326078 2.129993 2.130958 0.000000 15 H 2.129992 2.509223 3.120061 1.099747 0.000000 16 H 2.130958 3.120060 2.514929 1.098176 1.850476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851985 1.7396716 1.3279294 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4005461807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748769094399E-01 A.U. after 8 cycles Convg = 0.7287D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233983 0.000001425 0.000076202 2 1 -0.000027238 0.000000235 0.000015648 3 1 -0.000018591 0.000000112 0.000005492 4 6 -0.000152950 -0.000000556 -0.000028238 5 1 -0.000005994 -0.000000128 -0.000010842 6 6 -0.000153149 -0.000000393 -0.000027978 7 1 -0.000006067 0.000000092 -0.000010756 8 6 -0.000233843 -0.000002894 0.000076136 9 1 -0.000018611 -0.000000229 0.000005528 10 1 -0.000027165 -0.000000407 0.000015574 11 6 0.000376092 0.000001960 -0.000049839 12 1 0.000018519 -0.000000735 0.000072585 13 1 0.000044383 -0.000000320 -0.000081323 14 6 0.000375797 0.000000389 -0.000049543 15 1 0.000018467 0.000000912 0.000072631 16 1 0.000044333 0.000000536 -0.000081279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376092 RMS 0.000100881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000136 Magnitude of corrector gradient = 0.0007005395 Magnitude of analytic gradient = 0.0006989246 Magnitude of difference = 0.0000056495 Angle between gradients (degrees)= 0.4433 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 13.96909 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870093 -1.505843 0.513033 2 1 0 -0.076095 -1.106164 1.157891 3 1 0 -0.920656 -2.601360 0.465452 4 6 0 -1.718573 -0.729976 -0.165926 5 1 0 -2.499816 -1.190875 -0.797536 6 6 0 -1.723075 0.719603 -0.165853 7 1 0 -2.507407 1.175702 -0.797118 8 6 0 -0.879154 1.500657 0.512840 9 1 0 -0.936535 2.595843 0.465386 10 1 0 -0.082422 1.105851 1.157327 11 6 0 2.472996 0.670449 -0.356667 12 1 0 1.552336 1.259127 -0.491509 13 1 0 3.386179 1.267706 -0.221812 14 6 0 2.476934 -0.655615 -0.356393 15 1 0 1.559784 -1.249807 -0.490985 16 1 0 3.393648 -1.247381 -0.221293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.097715 1.851584 0.000000 4 C 1.335243 2.142835 2.130114 0.000000 5 H 2.114898 3.115332 2.465432 1.105306 0.000000 6 C 2.478119 2.792537 3.474365 1.449586 2.156913 7 H 3.404112 3.865262 4.286964 2.156913 2.366589 8 C 3.006514 2.802947 4.102500 2.478118 3.404111 9 H 4.102501 3.863260 5.197227 3.474365 4.286963 10 H 2.802943 2.212025 3.863255 2.792535 3.865260 11 C 4.082752 3.456603 4.785131 4.423440 5.328016 12 H 3.810817 3.311633 4.683463 3.842054 4.745113 13 H 5.133072 4.418844 5.830166 5.482002 6.404765 14 C 3.561092 3.002334 4.000621 4.200486 5.024853 15 H 2.641573 2.327128 2.982289 3.335193 4.071585 16 H 4.334227 3.736470 4.573631 5.138636 5.921839 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335242 2.114898 0.000000 9 H 2.130114 2.465432 1.097714 0.000000 10 H 2.142834 3.115331 1.098188 1.851585 0.000000 11 C 4.200695 5.025305 3.561207 4.000977 3.001985 12 H 3.335485 4.072085 2.641817 2.982773 2.326927 13 H 5.138874 5.922314 4.334403 4.574062 3.736230 14 C 4.423528 5.328378 4.082695 4.785297 3.456069 15 H 3.842063 4.745404 3.810661 4.683512 3.311027 16 H 5.482058 6.405104 5.132982 5.830299 4.418298 11 12 13 14 15 11 C 0.000000 12 H 1.101063 0.000000 13 H 1.099457 1.853588 0.000000 14 C 1.326069 2.130581 2.131667 0.000000 15 H 2.130582 2.508946 3.121866 1.101065 0.000000 16 H 2.131665 3.121863 2.515098 1.099456 1.853590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831417 1.7195569 1.3164188 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2357050293 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.748190331829E-01 A.U. after 10 cycles Convg = 0.9052D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.88D-07 Max=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.85D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226835 0.000020473 0.000074150 2 1 -0.000039744 -0.000004461 0.000001648 3 1 -0.000016964 0.000001340 0.000006092 4 6 -0.000118286 -0.000016592 -0.000025609 5 1 0.000010563 0.000004657 -0.000000884 6 6 -0.000118687 0.000015659 -0.000025348 7 1 0.000010321 -0.000004495 -0.000000975 8 6 -0.000226597 -0.000021735 0.000074083 9 1 -0.000016994 -0.000001417 0.000006095 10 1 -0.000039478 0.000004116 0.000001795 11 6 0.000341693 0.000676662 -0.000045742 12 1 0.000861341 -0.000381379 0.000192389 13 1 -0.000811344 -0.000395219 -0.000202386 14 6 0.000344799 -0.000674511 -0.000045226 15 1 0.000859477 0.000387057 0.000192343 16 1 -0.000813263 0.000389845 -0.000202424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861341 RMS 0.000318229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 14.21851 # 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 -0.880536 -1.505787 0.517078 2 1 0 -0.090925 -1.106074 1.167212 3 1 0 -0.930726 -2.601309 0.469225 4 6 0 -1.724581 -0.729997 -0.167471 5 1 0 -2.501573 -1.190937 -0.804262 6 6 0 -1.729095 0.719586 -0.167383 7 1 0 -2.509211 1.175753 -0.803792 8 6 0 -0.889592 1.500535 0.516882 9 1 0 -0.946619 2.595729 0.469178 10 1 0 -0.097209 1.105668 1.166606 11 6 0 2.489026 0.670498 -0.359280 12 1 0 1.564560 1.258979 -0.458668 13 1 0 3.405797 1.267859 -0.259891 14 6 0 2.492946 -0.655564 -0.358990 15 1 0 1.571972 -1.249543 -0.458113 16 1 0 3.413233 -1.247450 -0.259342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098149 0.000000 3 H 1.097714 1.851535 0.000000 4 C 1.335241 2.142812 2.130116 0.000000 5 H 2.114907 3.115307 2.465457 1.105299 0.000000 6 C 2.478069 2.792451 3.474335 1.449590 2.156950 7 H 3.404105 3.865190 4.287001 2.156950 2.366702 8 C 3.006336 2.802714 4.102327 2.478068 3.404104 9 H 4.102328 3.863004 5.197062 3.474334 4.287000 10 H 2.802710 2.211751 3.863000 2.792448 3.865188 11 C 4.105871 3.484614 4.804773 4.444397 5.345001 12 H 3.817657 3.313244 4.689270 3.854772 4.759722 13 H 5.164247 4.460857 5.857261 5.506428 6.421763 14 C 3.587584 3.034574 4.024102 4.222529 5.042828 15 H 2.651690 2.329698 2.991776 3.349875 4.088646 16 H 4.371043 3.786048 4.608006 5.164622 5.940123 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335240 2.114906 0.000000 9 H 2.130116 2.465457 1.097714 0.000000 10 H 2.142811 3.115306 1.098149 1.851535 0.000000 11 C 4.222770 5.043337 3.587713 4.024489 3.034190 12 H 3.350217 4.089211 2.651963 2.992293 2.329483 13 H 5.164909 5.940676 4.371256 4.608503 3.785796 14 C 4.444478 5.345386 4.105786 4.804932 3.484004 15 H 3.854743 4.760001 3.817440 4.689273 3.312536 16 H 5.506471 6.422124 5.164131 5.857394 4.460234 11 12 13 14 15 11 C 0.000000 12 H 1.100375 0.000000 13 H 1.098721 1.851957 0.000000 14 C 1.326068 2.130096 2.131355 0.000000 15 H 2.130097 2.508533 3.120820 1.100377 0.000000 16 H 2.131354 3.120818 2.515320 1.098720 1.851960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3790866 1.6995600 1.3050811 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0739849038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747584007522E-01 A.U. after 10 cycles Convg = 0.9298D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.87D-07 Max=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.82D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.35D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191120 0.000017583 0.000054982 2 1 -0.000031577 -0.000003043 0.000001919 3 1 -0.000014709 0.000000957 0.000004999 4 6 -0.000097723 -0.000014987 -0.000022370 5 1 0.000008271 0.000003773 -0.000000361 6 6 -0.000098099 0.000014210 -0.000022119 7 1 0.000008054 -0.000003646 -0.000000405 8 6 -0.000190918 -0.000018649 0.000054932 9 1 -0.000014747 -0.000001035 0.000005020 10 1 -0.000031350 0.000002776 0.000001996 11 6 0.000281094 0.000300657 -0.000032452 12 1 0.000392866 -0.000170345 0.000111329 13 1 -0.000346750 -0.000174909 -0.000118373 14 6 0.000282237 -0.000298881 -0.000032097 15 1 0.000392049 0.000173024 0.000111349 16 1 -0.000347578 0.000172514 -0.000118348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392866 RMS 0.000155765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880081 -1.505789 0.516872 2 1 0 -0.090579 -1.106063 1.167103 3 1 0 -0.930186 -2.601309 0.468930 4 6 0 -1.724147 -0.729996 -0.167610 5 1 0 -2.501113 -1.190935 -0.804400 6 6 0 -1.728661 0.719587 -0.167524 7 1 0 -2.508748 1.175754 -0.803934 8 6 0 -0.889137 1.500540 0.516677 9 1 0 -0.946078 2.595733 0.468883 10 1 0 -0.096866 1.105659 1.166500 11 6 0 2.488165 0.670495 -0.358934 12 1 0 1.563946 1.259003 -0.454152 13 1 0 3.404732 1.267840 -0.263852 14 6 0 2.492086 -0.655566 -0.358645 15 1 0 1.571360 -1.249569 -0.453598 16 1 0 3.412168 -1.247440 -0.263304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098132 0.000000 3 H 1.097713 1.851525 0.000000 4 C 1.335222 2.142762 2.130111 0.000000 5 H 2.114861 3.115237 2.465429 1.105279 0.000000 6 C 2.478061 2.792407 3.474333 1.449590 2.156939 7 H 3.404079 3.865128 4.286986 2.156940 2.366701 8 C 3.006342 2.802699 4.102332 2.478060 3.404077 9 H 4.102333 3.862988 5.197066 3.474333 4.286984 10 H 2.802696 2.211731 3.862983 2.792405 3.865126 11 C 4.104672 3.483514 4.803664 4.443147 5.343805 12 H 3.815787 3.310507 4.687727 3.853542 4.759157 13 H 5.163543 4.460969 5.856518 5.505090 6.420029 14 C 3.586212 3.033317 4.022778 4.221215 5.041562 15 H 2.648967 2.325792 2.989313 3.348449 4.087974 16 H 4.370220 3.786198 4.607078 5.163201 5.938255 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.335222 2.114861 0.000000 9 H 2.130111 2.465429 1.097713 0.000000 10 H 2.142762 3.115237 1.098133 1.851526 0.000000 11 C 4.221454 5.042068 3.586341 4.023163 3.032936 12 H 3.348789 4.088535 2.649239 2.989826 2.325580 13 H 5.163486 5.938806 4.370433 4.607574 3.785947 14 C 4.443228 5.344189 4.104588 4.803822 3.482908 15 H 3.853512 4.759433 3.815570 4.687729 3.309803 16 H 5.505134 6.420389 5.163428 5.856652 4.460351 11 12 13 14 15 11 C 0.000000 12 H 1.099813 0.000000 13 H 1.098161 1.850617 0.000000 14 C 1.326067 2.129822 2.131056 0.000000 15 H 2.129821 2.508583 3.120033 1.099814 0.000000 16 H 2.131056 3.120033 2.515291 1.098161 1.850619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794603 1.7006937 1.3057146 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0881055067 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747568916824E-01 A.U. after 9 cycles Convg = 0.4566D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191938 0.000001060 0.000072269 2 1 -0.000023549 0.000000149 0.000014808 3 1 -0.000015300 0.000000086 0.000005404 4 6 -0.000107733 -0.000000471 -0.000032582 5 1 -0.000002104 -0.000000070 -0.000011009 6 6 -0.000107994 -0.000000214 -0.000032283 7 1 -0.000002191 0.000000057 -0.000010915 8 6 -0.000191826 -0.000002262 0.000072201 9 1 -0.000015331 -0.000000182 0.000005445 10 1 -0.000023469 -0.000000296 0.000014727 11 6 0.000292294 0.000006663 -0.000041748 12 1 0.000025029 -0.000003407 0.000065433 13 1 0.000023636 -0.000003333 -0.000072923 14 6 0.000291965 -0.000004825 -0.000041436 15 1 0.000024952 0.000003633 0.000065482 16 1 0.000023560 0.000003413 -0.000072874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292294 RMS 0.000080050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000683 Magnitude of corrector gradient = 0.0005604403 Magnitude of analytic gradient = 0.0005546047 Magnitude of difference = 0.0000224936 Angle between gradients (degrees)= 2.2327 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24910 NET REACTION COORDINATE UP TO THIS POINT = 14.46761 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889895 -1.505736 0.520669 2 1 0 -0.105021 -1.105959 1.176477 3 1 0 -0.939451 -2.601259 0.472257 4 6 0 -1.729566 -0.730016 -0.169349 5 1 0 -2.502219 -1.190993 -0.811403 6 6 0 -1.734095 0.719573 -0.169246 7 1 0 -2.509909 1.175804 -0.810876 8 6 0 -0.898945 1.500426 0.520470 9 1 0 -0.955360 2.595624 0.472233 10 1 0 -0.111259 1.105466 1.175825 11 6 0 2.503014 0.670538 -0.361110 12 1 0 1.573659 1.258905 -0.415685 13 1 0 3.424571 1.267982 -0.306853 14 6 0 2.506916 -0.655516 -0.360804 15 1 0 1.581036 -1.249367 -0.415101 16 1 0 3.431973 -1.247499 -0.306274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098150 0.000000 3 H 1.097711 1.851518 0.000000 4 C 1.335259 2.142832 2.130139 0.000000 5 H 2.114963 3.115358 2.465538 1.105317 0.000000 6 C 2.478035 2.792386 3.474321 1.449595 2.156999 7 H 3.404132 3.865166 4.287071 2.156998 2.366810 8 C 3.006175 2.802482 4.102168 2.478034 3.404131 9 H 4.102169 3.862740 5.196907 3.474321 4.287070 10 H 2.802477 2.211434 3.862734 2.792383 3.865163 11 C 4.126201 3.510265 4.821796 4.462405 5.359144 12 H 3.819567 3.308403 4.690951 3.863649 4.771936 13 H 5.195471 4.504874 5.884108 5.529560 6.436457 14 C 3.610844 3.064041 4.044422 4.241461 5.057787 15 H 2.654598 2.323031 2.994640 3.360091 4.102857 16 H 4.407841 3.837826 4.641995 5.189222 5.955920 6 7 8 9 10 6 C 0.000000 7 H 1.105316 0.000000 8 C 1.335258 2.114962 0.000000 9 H 2.130139 2.465538 1.097711 0.000000 10 H 2.142831 3.115357 1.098150 1.851519 0.000000 11 C 4.241734 5.058358 3.610986 4.044845 3.063618 12 H 3.360483 4.103487 2.654899 2.995189 2.322799 13 H 5.189559 5.956559 4.408093 4.642565 3.837557 14 C 4.462481 5.359555 4.126090 4.821952 3.509576 15 H 3.863582 4.772204 3.819288 4.690909 3.307589 16 H 5.529593 6.436845 5.195329 5.884247 4.504170 11 12 13 14 15 11 C 0.000000 12 H 1.101297 0.000000 13 H 1.099614 1.854131 0.000000 14 C 1.326060 2.130490 2.131864 0.000000 15 H 2.130492 2.508283 3.122080 1.101299 0.000000 16 H 2.131862 3.122076 2.515492 1.099612 1.854134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752976 1.6823701 1.2953009 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9300493635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747126025534E-01 A.U. after 10 cycles Convg = 0.9344D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 40 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.80D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.33D-09 Max=3.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190147 0.000034219 0.000058843 2 1 -0.000042937 -0.000006678 -0.000007666 3 1 -0.000013521 0.000001082 0.000005734 4 6 -0.000067713 -0.000028328 -0.000019388 5 1 0.000022234 0.000007616 0.000007336 6 6 -0.000068282 0.000027560 -0.000019110 7 1 0.000021851 -0.000007311 0.000007129 8 6 -0.000189856 -0.000035127 0.000058779 9 1 -0.000013579 -0.000001133 0.000005730 10 1 -0.000042525 0.000006253 -0.000007392 11 6 0.000257998 0.000770166 -0.000037294 12 1 0.000987776 -0.000434034 0.000114013 13 1 -0.000953167 -0.000451245 -0.000121929 14 6 0.000261361 -0.000768526 -0.000036634 15 1 0.000985755 0.000440527 0.000113891 16 1 -0.000955248 0.000444958 -0.000122041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987776 RMS 0.000354382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 14.71700 # 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 -0.900599 -1.505693 0.525119 2 1 0 -0.120436 -1.105907 1.186436 3 1 0 -0.949933 -2.601222 0.476592 4 6 0 -1.735143 -0.730035 -0.171138 5 1 0 -2.503027 -1.191047 -0.818833 6 6 0 -1.739695 0.719556 -0.171010 7 1 0 -2.510801 1.175850 -0.818215 8 6 0 -0.909644 1.500316 0.524914 9 1 0 -0.965874 2.595522 0.476603 10 1 0 -0.126604 1.105318 1.185709 11 6 0 2.518917 0.670589 -0.363906 12 1 0 1.589104 1.258746 -0.383671 13 1 0 3.440678 1.268124 -0.344458 14 6 0 2.522788 -0.655467 -0.363576 15 1 0 1.596423 -1.249053 -0.383041 16 1 0 3.448023 -1.247598 -0.343833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098100 0.000000 3 H 1.097713 1.851462 0.000000 4 C 1.335246 2.142794 2.130129 0.000000 5 H 2.114943 3.115300 2.465527 1.105299 0.000000 6 C 2.477984 2.792306 3.474288 1.449598 2.157024 7 H 3.404111 3.865086 4.287086 2.157024 2.366909 8 C 3.006022 2.802295 4.102020 2.477983 3.404109 9 H 4.102021 3.862539 5.196769 3.474287 4.287085 10 H 2.802290 2.211234 3.862533 2.792302 3.865083 11 C 4.149658 3.539164 4.841911 4.482849 5.375180 12 H 3.829705 3.313509 4.699586 3.879566 4.789194 13 H 5.224644 4.545458 5.909604 5.550837 6.449820 14 C 3.637615 3.097106 4.068370 4.262930 5.074733 15 H 2.669407 2.330526 3.008531 3.378404 4.122956 16 H 4.442094 3.885318 4.674121 5.211804 5.970244 6 7 8 9 10 6 C 0.000000 7 H 1.105299 0.000000 8 C 1.335246 2.114942 0.000000 9 H 2.130129 2.465527 1.097713 0.000000 10 H 2.142793 3.115299 1.098100 1.851463 0.000000 11 C 4.263259 5.075406 3.637784 4.068856 3.096624 12 H 3.378883 4.123703 2.669761 3.009145 2.330268 13 H 5.212223 5.971018 4.442411 4.674808 3.885025 14 C 4.482915 5.375634 4.149506 4.842066 3.538351 15 H 3.879440 4.789449 3.829331 4.699480 3.312531 16 H 5.550853 6.450249 5.224462 5.909752 4.544631 11 12 13 14 15 11 C 0.000000 12 H 1.100396 0.000000 13 H 1.098667 1.852013 0.000000 14 C 1.326062 2.129878 2.131452 0.000000 15 H 2.129880 2.507809 3.120728 1.100398 0.000000 16 H 2.131451 3.120725 2.515732 1.098666 1.852015 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3696363 1.6631406 1.2844058 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7681760885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746643506492E-01 A.U. after 10 cycles Convg = 0.8835D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.30D-09 Max=3.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139062 0.000021254 0.000031660 2 1 -0.000026829 -0.000003311 -0.000003359 3 1 -0.000010398 0.000001073 0.000003433 4 6 -0.000057065 -0.000018967 -0.000013375 5 1 0.000012200 0.000004603 0.000004560 6 6 -0.000057590 0.000018290 -0.000013077 7 1 0.000011820 -0.000004381 0.000004404 8 6 -0.000138874 -0.000021866 0.000031610 9 1 -0.000010464 -0.000001120 0.000003448 10 1 -0.000026444 0.000003019 -0.000003163 11 6 0.000189901 0.000285155 -0.000018242 12 1 0.000377267 -0.000161707 0.000065707 13 1 -0.000345571 -0.000166547 -0.000070742 14 6 0.000190786 -0.000283949 -0.000017849 15 1 0.000376590 0.000164368 0.000065713 16 1 -0.000346267 0.000164085 -0.000070730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377267 RMS 0.000139660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899957 -1.505694 0.524819 2 1 0 -0.119933 -1.105889 1.186258 3 1 0 -0.949169 -2.601222 0.476167 4 6 0 -1.734550 -0.730033 -0.171331 5 1 0 -2.502409 -1.191045 -0.819014 6 6 0 -1.739100 0.719558 -0.171205 7 1 0 -2.510177 1.175851 -0.818405 8 6 0 -0.909003 1.500321 0.524615 9 1 0 -0.965108 2.595526 0.476175 10 1 0 -0.126107 1.105304 1.185539 11 6 0 2.517719 0.670585 -0.363414 12 1 0 1.588454 1.258788 -0.377417 13 1 0 3.438979 1.268099 -0.349899 14 6 0 2.521592 -0.655469 -0.363085 15 1 0 1.595775 -1.249096 -0.376790 16 1 0 3.446326 -1.247586 -0.349277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098082 0.000000 3 H 1.097711 1.851453 0.000000 4 C 1.335222 2.142733 2.130123 0.000000 5 H 2.114886 3.115214 2.465492 1.105275 0.000000 6 C 2.477974 2.792251 3.474285 1.449598 2.157012 7 H 3.404078 3.865008 4.287067 2.157012 2.366909 8 C 3.006028 2.802273 4.102025 2.477973 3.404076 9 H 4.102026 3.862514 5.196772 3.474284 4.287065 10 H 2.802267 2.211202 3.862508 2.792248 3.865005 11 C 4.147971 3.537592 4.840344 4.481118 5.373540 12 H 3.827347 3.309890 4.697639 3.878174 4.788721 13 H 5.223546 4.545488 5.908458 5.548858 6.447290 14 C 3.635692 3.095319 4.066507 4.261112 5.072997 15 H 2.665975 2.325356 3.005415 3.376789 4.122383 16 H 4.440815 3.885376 4.672693 5.209702 5.967520 6 7 8 9 10 6 C 0.000000 7 H 1.105275 0.000000 8 C 1.335222 2.114886 0.000000 9 H 2.130123 2.465493 1.097711 0.000000 10 H 2.142732 3.115215 1.098082 1.851455 0.000000 11 C 4.261438 5.073663 3.635860 4.066989 3.094844 12 H 3.377263 4.123121 2.666325 3.006021 2.325104 13 H 5.210118 5.968288 4.441131 4.673376 3.885089 14 C 4.481184 5.373989 4.147821 4.840497 3.536788 15 H 3.878047 4.788970 3.826974 4.697530 3.308919 16 H 5.548874 6.447717 5.223367 5.908606 4.544670 11 12 13 14 15 11 C 0.000000 12 H 1.099870 0.000000 13 H 1.098146 1.850753 0.000000 14 C 1.326060 2.129633 2.131171 0.000000 15 H 2.129633 2.507895 3.120000 1.099872 0.000000 16 H 2.131171 3.119999 2.515696 1.098146 1.850756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3700310 1.6646575 1.2852745 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7857840257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746626032197E-01 A.U. after 9 cycles Convg = 0.4811D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138631 0.000000727 0.000055031 2 1 -0.000017533 0.000000052 0.000011162 3 1 -0.000011120 0.000000061 0.000004231 4 6 -0.000069695 -0.000000466 -0.000027422 5 1 -0.000000206 -0.000000002 -0.000008640 6 6 -0.000070049 0.000000001 -0.000027057 7 1 -0.000000320 -0.000000001 -0.000008525 8 6 -0.000138560 -0.000001587 0.000054951 9 1 -0.000011168 -0.000000131 0.000004282 10 1 -0.000017437 -0.000000160 0.000011065 11 6 0.000203979 0.000012622 -0.000029364 12 1 0.000031772 -0.000006776 0.000051252 13 1 0.000001913 -0.000007145 -0.000056655 14 6 0.000203594 -0.000011330 -0.000029016 15 1 0.000031660 0.000007050 0.000051305 16 1 0.000001801 0.000007082 -0.000056601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203979 RMS 0.000056999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001423 Magnitude of corrector gradient = 0.0004031754 Magnitude of analytic gradient = 0.0003948996 Magnitude of difference = 0.0000428649 Angle between gradients (degrees)= 6.0421 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24868 NET REACTION COORDINATE UP TO THIS POINT = 14.96567 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909697 -1.505651 0.528927 2 1 0 -0.134737 -1.105808 1.196318 3 1 0 -0.958421 -2.601182 0.479875 4 6 0 -1.739224 -0.730051 -0.173408 5 1 0 -2.502216 -1.191096 -0.826877 6 6 0 -1.743800 0.719544 -0.173255 7 1 0 -2.510077 1.175900 -0.826168 8 6 0 -0.918738 1.500217 0.528717 9 1 0 -0.974397 2.595429 0.479921 10 1 0 -0.140836 1.105131 1.195517 11 6 0 2.531816 0.670627 -0.365586 12 1 0 1.600929 1.258706 -0.336694 13 1 0 3.454520 1.268226 -0.395196 14 6 0 2.535657 -0.655422 -0.365233 15 1 0 1.608189 -1.248870 -0.336019 16 1 0 3.461808 -1.247679 -0.394527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098111 0.000000 3 H 1.097710 1.851455 0.000000 4 C 1.335270 2.142830 2.130156 0.000000 5 H 2.115009 3.115372 2.465613 1.105324 0.000000 6 C 2.477958 2.792261 3.474279 1.449602 2.157072 7 H 3.404147 3.865085 4.287159 2.157072 2.367010 8 C 3.005882 2.802091 4.101882 2.477957 3.404145 9 H 4.101883 3.862306 5.196635 3.474279 4.287158 10 H 2.802084 2.210948 3.862298 2.792256 3.865082 11 C 4.168974 3.564515 4.858115 4.498957 5.387047 12 H 3.833303 3.309621 4.702743 3.890815 4.803916 13 H 5.253075 4.588216 5.933980 5.569316 6.458895 14 C 3.659628 3.126067 4.087635 4.279833 5.087260 15 H 2.674663 2.325149 3.013622 3.391282 4.140013 16 H 4.475419 3.935232 4.704781 5.231402 5.979942 6 7 8 9 10 6 C 0.000000 7 H 1.105322 0.000000 8 C 1.335269 2.115007 0.000000 9 H 2.130156 2.465613 1.097710 0.000000 10 H 2.142828 3.115369 1.098111 1.851455 0.000000 11 C 4.280219 5.088037 3.659825 4.088187 3.125524 12 H 3.391847 4.140871 2.675067 3.014298 2.324865 13 H 5.231907 5.980860 4.475804 4.705593 3.934914 14 C 4.499015 5.387544 4.168785 4.858270 3.563579 15 H 3.890627 4.804152 3.832833 4.702568 3.308476 16 H 5.569316 6.459370 5.252855 5.934142 4.587264 11 12 13 14 15 11 C 0.000000 12 H 1.101463 0.000000 13 H 1.099721 1.854539 0.000000 14 C 1.326054 2.130356 2.132048 0.000000 15 H 2.130359 2.507587 3.122213 1.101467 0.000000 16 H 2.132045 3.122207 2.515915 1.099719 1.854542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3642038 1.6477704 1.2757236 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6322490150 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746345006037E-01 A.U. after 10 cycles Convg = 0.9940D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.89D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.28D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139008 0.000042726 0.000030293 2 1 -0.000041155 -0.000008251 -0.000017530 3 1 -0.000009105 0.000002349 0.000004085 4 6 -0.000027203 -0.000037088 -0.000004124 5 1 0.000028742 0.000009619 0.000016207 6 6 -0.000027991 0.000036286 -0.000003820 7 1 0.000028052 -0.000009129 0.000015760 8 6 -0.000138725 -0.000043075 0.000030223 9 1 -0.000009204 -0.000002344 0.000004059 10 1 -0.000040422 0.000007712 -0.000016987 11 6 0.000170692 0.000838012 -0.000024870 12 1 0.001072436 -0.000471348 0.000006293 13 1 -0.001054752 -0.000492659 -0.000010717 14 6 0.000173941 -0.000836917 -0.000023987 15 1 0.001070482 0.000478453 0.000006054 16 1 -0.001056781 0.000485653 -0.000010941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072436 RMS 0.000381157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909437 -1.505655 0.528811 2 1 0 -0.134321 -1.105813 1.195937 3 1 0 -0.958193 -2.601185 0.479795 4 6 0 -1.739067 -0.730050 -0.173305 5 1 0 -2.502174 -1.191094 -0.826554 6 6 0 -1.743646 0.719544 -0.173150 7 1 0 -2.510043 1.175897 -0.825840 8 6 0 -0.918478 1.500223 0.528601 9 1 0 -0.974174 2.595434 0.479844 10 1 0 -0.140414 1.105140 1.195131 11 6 0 2.531409 0.670627 -0.365565 12 1 0 1.602479 1.258719 -0.335113 13 1 0 3.452163 1.268190 -0.396789 14 6 0 2.535246 -0.655425 -0.365210 15 1 0 1.609732 -1.248865 -0.334435 16 1 0 3.459443 -1.247666 -0.396116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098060 0.000000 3 H 1.097710 1.851422 0.000000 4 C 1.335222 2.142716 2.130129 0.000000 5 H 2.114894 3.115200 2.465519 1.105273 0.000000 6 C 2.477935 2.792177 3.474265 1.449601 2.157044 7 H 3.404077 3.864950 4.287105 2.157044 2.367004 8 C 3.005892 2.802082 4.101891 2.477934 3.404075 9 H 4.101892 3.862302 5.196644 3.474264 4.287103 10 H 2.802076 2.210962 3.862294 2.792173 3.864947 11 C 4.168397 3.563726 4.857645 4.498425 5.386602 12 H 3.833778 3.309320 4.703189 3.891956 4.805339 13 H 5.251144 4.586451 5.932260 5.567026 6.456540 14 C 3.658963 3.125158 4.087070 4.279270 5.086785 15 H 2.675322 2.324698 3.014296 3.392578 4.141653 16 H 4.473160 3.933178 4.702632 5.228965 5.977404 6 7 8 9 10 6 C 0.000000 7 H 1.105273 0.000000 8 C 1.335221 2.114894 0.000000 9 H 2.130129 2.465520 1.097710 0.000000 10 H 2.142715 3.115200 1.098060 1.851423 0.000000 11 C 4.279662 5.087573 3.659165 4.087629 3.124615 12 H 3.393154 4.142525 2.675734 3.014980 2.324416 13 H 5.229479 5.978337 4.473555 4.703458 3.932863 14 C 4.498482 5.387102 4.168204 4.857801 3.562781 15 H 3.891759 4.805570 3.833297 4.703005 3.308160 16 H 5.567024 6.457018 5.250922 5.932426 4.585491 11 12 13 14 15 11 C 0.000000 12 H 1.099860 0.000000 13 H 1.098109 1.850736 0.000000 14 C 1.326057 2.129532 2.131203 0.000000 15 H 2.129532 2.507595 3.119937 1.099862 0.000000 16 H 2.131203 3.119936 2.515866 1.098109 1.850739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644796 1.6483365 1.2760370 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6451002282 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746268272868E-01 A.U. after 9 cycles Convg = 0.2432D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115488 0.000000377 0.000049319 2 1 -0.000014617 0.000000006 0.000009643 3 1 -0.000009410 0.000000027 0.000003930 4 6 -0.000053388 -0.000000266 -0.000024012 5 1 0.000000440 -0.000000018 -0.000007606 6 6 -0.000053801 -0.000000101 -0.000023600 7 1 0.000000316 0.000000015 -0.000007477 8 6 -0.000115448 -0.000001087 0.000049232 9 1 -0.000009465 -0.000000084 0.000003983 10 1 -0.000014520 -0.000000093 0.000009538 11 6 0.000165457 -0.000002265 -0.000026952 12 1 0.000015171 0.000001063 0.000038062 13 1 0.000012402 0.000001220 -0.000042821 14 6 0.000164949 0.000003313 -0.000026601 15 1 0.000015085 -0.000000882 0.000038123 16 1 0.000012317 -0.000001226 -0.000042760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165457 RMS 0.000046256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000039 Magnitude of corrector gradient = 0.0003218532 Magnitude of analytic gradient = 0.0003204686 Magnitude of difference = 0.0000071698 Angle between gradients (degrees)= 1.2550 Pt 61 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910332 -1.505661 0.528778 2 1 0 -0.134919 -1.105845 1.195556 3 1 0 -0.959293 -2.601193 0.479973 4 6 0 -1.739933 -0.730052 -0.173360 5 1 0 -2.503147 -1.191095 -0.826475 6 6 0 -1.744519 0.719540 -0.173197 7 1 0 -2.511041 1.175891 -0.825732 8 6 0 -0.919374 1.500224 0.528567 9 1 0 -0.975287 2.595435 0.480034 10 1 0 -0.140995 1.105170 1.194728 11 6 0 2.533105 0.670632 -0.365505 12 1 0 1.604404 1.258687 -0.341645 13 1 0 3.453572 1.268234 -0.389972 14 6 0 2.536934 -0.655419 -0.365145 15 1 0 1.611641 -1.248813 -0.340957 16 1 0 3.460837 -1.247708 -0.389290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098049 0.000000 3 H 1.097711 1.851409 0.000000 4 C 1.335217 2.142714 2.130120 0.000000 5 H 2.114881 3.115186 2.465495 1.105267 0.000000 6 C 2.477934 2.792191 3.474260 1.449600 2.157039 7 H 3.404069 3.864956 4.287091 2.157039 2.367000 8 C 3.005898 2.802114 4.101899 2.477933 3.404067 9 H 4.101900 3.862340 5.196653 3.474259 4.287089 10 H 2.802108 2.211024 3.862333 2.792187 3.864953 11 C 4.170522 3.565268 4.859683 4.500854 5.389096 12 H 3.837076 3.313495 4.705983 3.894611 4.807127 13 H 5.251881 4.585567 5.933182 5.568893 6.459206 14 C 3.661373 3.126895 4.089482 4.281815 5.089419 15 H 2.680067 2.330619 3.018702 3.395623 4.143735 16 H 4.473982 3.932089 4.703732 5.230928 5.980254 6 7 8 9 10 6 C 0.000000 7 H 1.105267 0.000000 8 C 1.335217 2.114881 0.000000 9 H 2.130120 2.465496 1.097711 0.000000 10 H 2.142713 3.115186 1.098049 1.851411 0.000000 11 C 4.282224 5.090236 3.661584 4.090063 3.126333 12 H 3.396225 4.144646 2.680497 3.019414 2.330328 13 H 5.231464 5.981223 4.474393 4.704591 3.931765 14 C 4.500911 5.389609 4.170322 4.859844 3.564293 15 H 3.894403 4.807360 3.836576 4.705791 3.312295 16 H 5.568887 6.459694 5.251652 5.933353 4.584577 11 12 13 14 15 11 C 0.000000 12 H 1.099483 0.000000 13 H 1.097719 1.849824 0.000000 14 C 1.326057 2.129312 2.131029 0.000000 15 H 2.129312 2.507511 3.119397 1.099485 0.000000 16 H 2.131029 3.119396 2.515953 1.097719 1.849828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644803 1.6464084 1.2748786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6285961830 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746277184439E-01 A.U. after 9 cycles Convg = 0.9994D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095871 -0.000003641 0.000032683 2 1 -0.000009527 0.000001411 0.000011527 3 1 -0.000008670 -0.000000301 0.000002489 4 6 -0.000057933 0.000002743 -0.000018957 5 1 -0.000004174 -0.000001052 -0.000008514 6 6 -0.000058330 -0.000003168 -0.000018531 7 1 -0.000004342 0.000001035 -0.000008401 8 6 -0.000095870 0.000003085 0.000032605 9 1 -0.000008731 0.000000239 0.000002541 10 1 -0.000009395 -0.000001472 0.000011432 11 6 0.000143861 -0.000199141 -0.000015385 12 1 -0.000238785 0.000111279 0.000051970 13 1 0.000271623 0.000118533 -0.000056272 14 6 0.000142274 0.000200043 -0.000015157 15 1 -0.000238275 -0.000112590 0.000052105 16 1 0.000272147 -0.000117004 -0.000056135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272147 RMS 0.000099588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006147 Magnitude of corrector gradient = 0.0002570853 Magnitude of analytic gradient = 0.0006899676 Magnitude of difference = 0.0006251380 Angle between gradients (degrees)= 64.7463 Pt 61 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909239 -1.505660 0.528637 2 1 0 -0.133958 -1.105818 1.195580 3 1 0 -0.957991 -2.601190 0.479605 4 6 0 -1.739088 -0.730050 -0.173218 5 1 0 -2.502388 -1.191092 -0.826247 6 6 0 -1.743667 0.719544 -0.173062 7 1 0 -2.510261 1.175894 -0.825529 8 6 0 -0.918281 1.500229 0.528426 9 1 0 -0.973974 2.595440 0.479655 10 1 0 -0.140050 1.105147 1.194773 11 6 0 2.531233 0.670624 -0.365471 12 1 0 1.601880 1.258746 -0.334500 13 1 0 3.452434 1.268202 -0.397252 14 6 0 2.535068 -0.655423 -0.365115 15 1 0 1.609129 -1.248892 -0.333822 16 1 0 3.459709 -1.247679 -0.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098066 0.000000 3 H 1.097710 1.851429 0.000000 4 C 1.335222 2.142720 2.130130 0.000000 5 H 2.114896 3.115208 2.465520 1.105276 0.000000 6 C 2.477939 2.792183 3.474267 1.449601 2.157044 7 H 3.404080 3.864958 4.287106 2.157044 2.366999 8 C 3.005903 2.802095 4.101902 2.477938 3.404078 9 H 4.101903 3.862316 5.196654 3.474266 4.287103 10 H 2.802089 2.210973 3.862308 2.792180 3.864955 11 C 4.168032 3.563126 4.857325 4.498276 5.386617 12 H 3.833101 3.308390 4.702639 3.891451 4.805054 13 H 5.251264 4.586425 5.932362 5.567324 6.456940 14 C 3.658544 3.124472 4.086688 4.279112 5.086801 15 H 2.674312 2.323337 3.013383 3.391983 4.141304 16 H 4.473286 3.933134 4.702740 5.229276 5.977828 6 7 8 9 10 6 C 0.000000 7 H 1.105276 0.000000 8 C 1.335222 2.114897 0.000000 9 H 2.130130 2.465521 1.097710 0.000000 10 H 2.142720 3.115208 1.098066 1.851430 0.000000 11 C 4.279507 5.087593 3.658749 4.087252 3.123928 12 H 3.392564 4.142183 2.674728 3.014071 2.323056 13 H 5.229795 5.978768 4.473686 4.703574 3.932820 14 C 4.498332 5.387118 4.167838 4.857481 3.562179 15 H 3.891250 4.805282 3.832616 4.702452 3.307224 16 H 5.567320 6.457418 5.251041 5.932529 4.585462 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.098508 1.851641 0.000000 14 C 1.326053 2.129747 2.131414 0.000000 15 H 2.129747 2.507649 3.120506 1.100249 0.000000 16 H 2.131414 3.120505 2.515892 1.098508 1.851644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647719 1.6485380 1.2761288 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6457478012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746274409005E-01 A.U. after 9 cycles Convg = 0.9383D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117628 0.000002272 0.000053459 2 1 -0.000017426 -0.000000934 0.000008198 3 1 -0.000009076 0.000000252 0.000004074 4 6 -0.000053544 -0.000001394 -0.000025196 5 1 0.000002196 0.000000528 -0.000007014 6 6 -0.000053954 0.000001063 -0.000024753 7 1 0.000002108 -0.000000537 -0.000006843 8 6 -0.000117588 -0.000003030 0.000053348 9 1 -0.000009131 -0.000000297 0.000004134 10 1 -0.000017357 0.000000834 0.000008059 11 6 0.000174738 0.000207893 -0.000030135 12 1 0.000270902 -0.000115310 0.000028604 13 1 -0.000249499 -0.000123158 -0.000032440 14 6 0.000175262 -0.000206776 -0.000029628 15 1 0.000270206 0.000116995 0.000028590 16 1 -0.000250209 0.000121598 -0.000032457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270902 RMS 0.000104323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010807 Magnitude of corrector gradient = 0.0003557727 Magnitude of analytic gradient = 0.0007227717 Magnitude of difference = 0.0006478921 Angle between gradients (degrees)= 63.5328 Pt 61 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909958 -1.505659 0.528930 2 1 0 -0.134823 -1.105835 1.196041 3 1 0 -0.958812 -2.601191 0.480011 4 6 0 -1.739420 -0.730051 -0.173385 5 1 0 -2.502441 -1.191093 -0.826738 6 6 0 -1.744002 0.719542 -0.173226 7 1 0 -2.510324 1.175894 -0.826008 8 6 0 -0.919000 1.500225 0.528719 9 1 0 -0.974800 2.595436 0.480066 10 1 0 -0.140907 1.105159 1.195223 11 6 0 2.532267 0.670629 -0.365617 12 1 0 1.603443 1.258701 -0.338832 13 1 0 3.452877 1.268219 -0.393069 14 6 0 2.536100 -0.655422 -0.365260 15 1 0 1.610687 -1.248836 -0.338149 16 1 0 3.460148 -1.247694 -0.392392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098058 0.000000 3 H 1.097711 1.851417 0.000000 4 C 1.335223 2.142725 2.130127 0.000000 5 H 2.114897 3.115207 2.465514 1.105274 0.000000 6 C 2.477938 2.792194 3.474264 1.449600 2.157043 7 H 3.404080 3.864967 4.287102 2.157044 2.367001 8 C 3.005898 2.802106 4.101898 2.477936 3.404077 9 H 4.101899 3.862329 5.196651 3.474263 4.287100 10 H 2.802099 2.211002 3.862321 2.792191 3.864964 11 C 4.169576 3.564824 4.858758 4.499574 5.387665 12 H 3.835608 3.311862 4.704723 3.893230 4.806020 13 H 5.251553 4.586174 5.932757 5.567880 6.457716 14 C 3.660300 3.126398 4.088387 4.280473 5.087907 15 H 2.677954 2.328303 3.016716 3.394039 4.142448 16 H 4.473612 3.932819 4.703217 5.229859 5.978656 6 7 8 9 10 6 C 0.000000 7 H 1.105274 0.000000 8 C 1.335223 2.114897 0.000000 9 H 2.130127 2.465515 1.097711 0.000000 10 H 2.142724 3.115207 1.098059 1.851419 0.000000 11 C 4.280875 5.088711 3.660507 4.088959 3.125844 12 H 3.394629 4.143342 2.678376 3.017415 2.328015 13 H 5.230385 5.979609 4.474016 4.704061 3.932498 14 C 4.499631 5.388172 4.169379 4.858916 3.563862 15 H 3.893026 4.806252 3.835115 4.704535 3.310680 16 H 5.567875 6.458199 5.251327 5.932925 4.585197 11 12 13 14 15 11 C 0.000000 12 H 1.099663 0.000000 13 H 1.097902 1.850253 0.000000 14 C 1.326057 2.129416 2.131114 0.000000 15 H 2.129416 2.507547 3.119654 1.099665 0.000000 16 H 2.131114 3.119653 2.515924 1.097902 1.850256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3642338 1.6473516 1.2754655 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6361965365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746271594826E-01 A.U. after 9 cycles Convg = 0.5514D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106267 0.000002280 0.000037728 2 1 -0.000014146 0.000000050 0.000008142 3 1 -0.000009205 0.000000054 0.000003307 4 6 -0.000053440 -0.000002134 -0.000019276 5 1 0.000000321 0.000000294 -0.000005819 6 6 -0.000053887 0.000001718 -0.000018845 7 1 0.000000149 -0.000000275 -0.000005730 8 6 -0.000106219 -0.000002886 0.000037649 9 1 -0.000009261 -0.000000113 0.000003352 10 1 -0.000014005 -0.000000150 0.000008078 11 6 0.000151411 -0.000104866 -0.000019675 12 1 -0.000118309 0.000058136 0.000046132 13 1 0.000150178 0.000063124 -0.000050994 14 6 0.000150343 0.000105820 -0.000019388 15 1 -0.000118080 -0.000058731 0.000046231 16 1 0.000150417 -0.000062321 -0.000050891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151411 RMS 0.000064302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005858 Magnitude of corrector gradient = 0.0002857615 Magnitude of analytic gradient = 0.0004454982 Magnitude of difference = 0.0003306198 Angle between gradients (degrees)= 47.8636 Pt 61 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909486 -1.505661 0.528632 2 1 0 -0.134148 -1.105826 1.195501 3 1 0 -0.958294 -2.601191 0.479657 4 6 0 -1.739309 -0.730051 -0.173245 5 1 0 -2.502618 -1.191092 -0.826257 6 6 0 -1.743891 0.719543 -0.173086 7 1 0 -2.510498 1.175892 -0.825531 8 6 0 -0.918528 1.500229 0.528421 9 1 0 -0.974280 2.595440 0.479711 10 1 0 -0.140234 1.105155 1.194686 11 6 0 2.531688 0.670626 -0.365446 12 1 0 1.602577 1.258736 -0.336070 13 1 0 3.452635 1.268203 -0.395590 14 6 0 2.535521 -0.655423 -0.365089 15 1 0 1.609823 -1.248877 -0.335389 16 1 0 3.459909 -1.247680 -0.394913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098058 0.000000 3 H 1.097710 1.851423 0.000000 4 C 1.335219 2.142712 2.130125 0.000000 5 H 2.114887 3.115193 2.465508 1.105271 0.000000 6 C 2.477937 2.792181 3.474264 1.449601 2.157040 7 H 3.404074 3.864951 4.287098 2.157041 2.366997 8 C 3.005904 2.802101 4.101903 2.477936 3.404072 9 H 4.101905 3.862324 5.196656 3.474263 4.287096 10 H 2.802095 2.210990 3.862317 2.792177 3.864947 11 C 4.168607 3.563568 4.857876 4.498917 5.387261 12 H 3.834066 3.309543 4.703457 3.892298 4.805681 13 H 5.251344 4.586131 5.932501 5.567651 6.457449 14 C 3.659197 3.124970 4.087341 4.279784 5.087481 15 H 2.675703 2.324977 3.014677 3.392957 4.142036 16 H 4.473377 3.932783 4.702911 5.229621 5.978376 6 7 8 9 10 6 C 0.000000 7 H 1.105271 0.000000 8 C 1.335218 2.114887 0.000000 9 H 2.130125 2.465509 1.097710 0.000000 10 H 2.142711 3.115193 1.098059 1.851424 0.000000 11 C 4.280183 5.088281 3.659403 4.087910 3.124419 12 H 3.393543 4.142924 2.676123 3.015372 2.324692 13 H 5.230145 5.979325 4.473779 4.703753 3.932464 14 C 4.498973 5.387766 4.168411 4.858035 3.562612 15 H 3.892096 4.805911 3.833577 4.703270 3.308368 16 H 5.567648 6.457932 5.251120 5.932670 4.585160 11 12 13 14 15 11 C 0.000000 12 H 1.099993 0.000000 13 H 1.098249 1.851040 0.000000 14 C 1.326055 2.129608 2.131282 0.000000 15 H 2.129609 2.507624 3.120140 1.099995 0.000000 16 H 2.131282 3.120139 2.515894 1.098249 1.851043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647641 1.6480303 1.2758250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6420937979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.746270287140E-01 A.U. after 9 cycles Convg = 0.3423D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112465 -0.000001395 0.000050077 2 1 -0.000013512 0.000000181 0.000010401 3 1 -0.000008692 -0.000000029 0.000003522 4 6 -0.000055708 0.000001503 -0.000025170 5 1 -0.000000736 -0.000000385 -0.000008548 6 6 -0.000056113 -0.000001862 -0.000024721 7 1 -0.000000841 0.000000364 -0.000008392 8 6 -0.000112446 0.000000685 0.000049975 9 1 -0.000008747 -0.000000022 0.000003579 10 1 -0.000013432 -0.000000255 0.000010272 11 6 0.000167852 0.000073408 -0.000026850 12 1 0.000102252 -0.000040310 0.000036295 13 1 -0.000078375 -0.000043481 -0.000040188 14 6 0.000167650 -0.000072340 -0.000026422 15 1 0.000101972 0.000041018 0.000036327 16 1 -0.000078660 0.000042922 -0.000040158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167852 RMS 0.000056479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001979 Magnitude of corrector gradient = 0.0003326523 Magnitude of analytic gradient = 0.0003912952 Magnitude of difference = 0.0002284508 Angle between gradients (degrees)= 35.6360 Pt 61 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 15.21365 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001195 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 -0.335884 -1.410434 0.511176 2 1 0 -0.074197 -1.052180 1.519661 3 1 0 -0.233218 -2.495881 0.370320 4 6 0 -1.228735 -0.697382 -0.284485 5 1 0 -1.819715 -1.230561 -1.046206 6 6 0 -1.233128 0.690122 -0.284521 7 1 0 -1.827269 1.219475 -1.046431 8 6 0 -0.345084 1.408678 0.511226 9 1 0 -0.248609 2.494617 0.370127 10 1 0 -0.081000 1.051984 1.519601 11 6 0 1.465538 0.702580 -0.242056 12 1 0 1.336527 1.242084 -1.192354 13 1 0 2.033378 1.244754 0.529780 14 6 0 1.469756 -0.694161 -0.241806 15 1 0 1.344247 -1.234684 -1.192017 16 1 0 2.040960 -1.232517 0.530273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101757 0.000000 3 H 1.099353 1.852173 0.000000 4 C 1.392373 2.171124 2.157411 0.000000 5 H 2.158598 3.108428 2.474783 1.101706 0.000000 6 C 2.418783 2.762934 3.402830 1.387511 2.147853 7 H 3.400998 3.849480 4.283929 2.147823 2.450047 8 C 2.819127 2.673227 3.908702 2.418571 3.400840 9 H 3.908571 3.732507 4.990522 3.402649 4.283844 10 H 2.673085 2.104174 3.732474 2.762662 3.849221 11 C 2.877031 2.924656 3.673001 3.036577 3.895713 12 H 3.568588 3.822147 4.344932 3.341605 4.012131 13 H 3.558619 3.270725 4.376670 3.882821 4.843267 14 C 2.083354 2.369542 2.553628 2.698830 3.428615 15 H 2.398874 3.065696 2.553412 2.780746 3.167323 16 H 2.383570 2.342072 2.606446 3.411906 4.170144 6 7 8 9 10 6 C 0.000000 7 H 1.101692 0.000000 8 C 1.392177 2.158463 0.000000 9 H 2.157323 2.474832 1.099308 0.000000 10 H 2.170990 3.108380 1.101722 1.852180 0.000000 11 C 2.699029 3.428816 2.084313 2.554303 2.370084 12 H 2.780638 3.167240 2.399532 2.553986 3.065977 13 H 3.411856 4.170093 2.384177 2.606744 2.342542 14 C 3.037045 3.896125 2.877956 3.673628 2.925135 15 H 3.342348 4.012805 3.569628 4.345707 3.822702 16 H 3.883308 4.843703 3.559422 4.377134 3.271151 11 12 13 14 15 11 C 0.000000 12 H 1.100351 0.000000 13 H 1.100966 1.857781 0.000000 14 C 1.396747 2.161096 2.161574 0.000000 15 H 2.161049 2.476780 3.096304 1.100373 0.000000 16 H 2.161529 3.096340 2.477283 1.101003 1.857874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3916113 3.8920397 2.4696811 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2958392491 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110493231468 A.U. after 16 cycles Convg = 0.3738D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.41D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.47D-07 Max=2.21D-06 LinEq1: Iter= 8 NonCon= 11 RMS=5.02D-08 Max=4.75D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.82D-09 Max=7.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014224861 0.003643050 -0.003006102 2 1 -0.001054603 -0.000422979 0.000255642 3 1 0.000192490 0.000194495 -0.000156296 4 6 -0.001660261 0.004080556 -0.002265972 5 1 -0.000489569 -0.000208042 0.000559463 6 6 -0.001702524 -0.004205536 -0.002340153 7 1 -0.000506532 0.000211209 0.000551251 8 6 0.014385154 -0.003486565 -0.002944777 9 1 0.000187528 -0.000168495 -0.000150292 10 1 -0.001042784 0.000416549 0.000266507 11 6 -0.012970616 0.006900531 0.005308610 12 1 0.000871133 -0.000408549 -0.000117379 13 1 0.000814853 -0.000454879 -0.000568036 14 6 -0.012955420 -0.006966779 0.005312991 15 1 0.000885928 0.000412758 -0.000116690 16 1 0.000820362 0.000462678 -0.000588767 ------------------------------------------------------------------- Cartesian Forces: Max 0.014385154 RMS 0.004564519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 0.24951 # 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 -0.319471 -1.406249 0.507283 2 1 0 -0.088151 -1.056984 1.526837 3 1 0 -0.230796 -2.493707 0.368329 4 6 0 -1.230583 -0.692624 -0.287025 5 1 0 -1.826895 -1.233642 -1.038663 6 6 0 -1.234960 0.685294 -0.287081 7 1 0 -1.834554 1.222482 -1.038861 8 6 0 -0.328559 1.404622 0.507344 9 1 0 -0.246241 2.492534 0.368198 10 1 0 -0.094857 1.056732 1.526798 11 6 0 1.450419 0.710165 -0.235856 12 1 0 1.348168 1.238099 -1.196398 13 1 0 2.046070 1.240352 0.523969 14 6 0 1.454665 -0.701815 -0.235611 15 1 0 1.355993 -1.230610 -1.196083 16 1 0 2.053713 -1.228033 0.524346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102264 0.000000 3 H 1.099880 1.851124 0.000000 4 C 1.403678 2.174398 2.161704 0.000000 5 H 2.166119 3.104228 2.472837 1.101476 0.000000 6 C 2.417372 2.764237 3.397640 1.377925 2.144197 7 H 3.405329 3.850805 4.285124 2.144218 2.456137 8 C 2.810886 2.675195 3.902032 2.417253 3.405230 9 H 3.901950 3.737180 4.986265 3.397570 4.285104 10 H 2.675096 2.113727 3.737131 2.764068 3.850631 11 C 2.857267 2.932081 3.668285 3.026253 3.894056 12 H 3.560355 3.840108 4.343716 3.347329 4.026836 13 H 3.549727 3.292172 4.376247 3.889803 4.854104 14 C 2.048336 2.369104 2.533061 2.685757 3.419996 15 H 2.395723 3.087069 2.561386 2.793957 3.186780 16 H 2.379928 2.371040 2.616343 3.425141 4.183557 6 7 8 9 10 6 C 0.000000 7 H 1.101480 0.000000 8 C 1.403605 2.166090 0.000000 9 H 2.161729 2.472972 1.099859 0.000000 10 H 2.174386 3.104292 1.102239 1.851161 0.000000 11 C 2.685983 3.420283 2.049239 2.533846 2.369586 12 H 2.793743 3.186657 2.396222 2.561973 3.087233 13 H 3.425062 4.183540 2.380362 2.616660 2.371276 14 C 3.026682 3.894496 2.858137 3.668996 2.932506 15 H 3.348136 4.027651 3.561436 4.344644 3.840701 16 H 3.890322 4.854613 3.550547 4.376847 3.292631 11 12 13 14 15 11 C 0.000000 12 H 1.100822 0.000000 13 H 1.101469 1.856539 0.000000 14 C 1.411986 2.167422 2.167656 0.000000 15 H 2.167385 2.468722 3.088760 1.100848 0.000000 16 H 2.167598 3.088780 2.468397 1.101498 1.856528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4032626 3.9253851 2.4844485 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3812485981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.106927218123 A.U. after 13 cycles Convg = 0.4297D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.26D-04 Max=5.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.62D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.03D-07 Max=1.54D-06 LinEq1: Iter= 8 NonCon= 7 RMS=4.06D-08 Max=3.66D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.88D-09 Max=4.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028364759 0.007597419 -0.007023189 2 1 -0.002049248 -0.000780160 0.000748629 3 1 0.000403617 0.000377548 -0.000304290 4 6 -0.002872384 0.007051605 -0.004039765 5 1 -0.001028042 -0.000412308 0.001160114 6 6 -0.002826311 -0.007094344 -0.004036606 7 1 -0.001033801 0.000403424 0.001163211 8 6 0.028434826 -0.007416649 -0.007023417 9 1 0.000404593 -0.000374804 -0.000303254 10 1 -0.002048251 0.000768540 0.000749414 11 6 -0.026060875 0.012773580 0.010764612 12 1 0.001616507 -0.000683670 -0.000355732 13 1 0.001544774 -0.000726902 -0.000952670 14 6 -0.026006552 -0.012918033 0.010765643 15 1 0.001615937 0.000697093 -0.000355102 16 1 0.001540452 0.000737660 -0.000957598 ------------------------------------------------------------------- Cartesian Forces: Max 0.028434826 RMS 0.009038652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.49896 # 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 -0.302886 -1.401825 0.502989 2 1 0 -0.101836 -1.061965 1.532956 3 1 0 -0.227858 -2.491256 0.366114 4 6 0 -1.232191 -0.688591 -0.289348 5 1 0 -1.834418 -1.236745 -1.030558 6 6 0 -1.236541 0.681240 -0.289402 7 1 0 -1.842115 1.225525 -1.030742 8 6 0 -0.311939 1.400301 0.503050 9 1 0 -0.243288 2.490104 0.365984 10 1 0 -0.108544 1.061634 1.532921 11 6 0 1.435098 0.717445 -0.229502 12 1 0 1.358935 1.233734 -1.199602 13 1 0 2.057150 1.235809 0.518268 14 6 0 1.439375 -0.709180 -0.229255 15 1 0 1.366747 -1.226162 -1.199289 16 1 0 2.064763 -1.223418 0.518626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103067 0.000000 3 H 1.100557 1.849399 0.000000 4 C 1.414253 2.176673 2.165160 0.000000 5 H 2.173617 3.099032 2.470937 1.101155 0.000000 6 C 2.416352 2.765377 3.392916 1.369838 2.141363 7 H 3.409476 3.851458 4.286198 2.141381 2.462281 8 C 2.802141 2.677238 3.894874 2.416243 3.409386 9 H 3.894796 3.741528 4.981384 3.392859 4.286190 10 H 2.677155 2.123610 3.741484 2.765237 3.851313 11 C 2.836976 2.938490 3.662778 3.015783 3.892336 12 H 3.550583 3.856289 4.341075 3.352288 4.040959 13 H 3.539366 3.312186 4.374406 3.895552 4.863814 14 C 2.012811 2.367525 2.511956 2.672321 3.411471 15 H 2.390874 3.106261 2.567822 2.805611 3.205626 16 H 2.374412 2.397725 2.624268 3.436389 4.195684 6 7 8 9 10 6 C 0.000000 7 H 1.101158 0.000000 8 C 1.414185 2.173592 0.000000 9 H 2.165195 2.471082 1.100532 0.000000 10 H 2.176680 3.099112 1.103040 1.849439 0.000000 11 C 2.672556 3.411781 2.013719 2.512748 2.368001 12 H 2.805390 3.205511 2.391357 2.568393 3.106411 13 H 3.436318 4.195689 2.374842 2.624589 2.397934 14 C 3.016192 3.892767 2.837831 3.663480 2.938894 15 H 3.353086 4.041778 3.551655 4.341995 3.856871 16 H 3.896054 4.864314 3.540177 4.375002 3.312630 11 12 13 14 15 11 C 0.000000 12 H 1.101567 0.000000 13 H 1.102184 1.854342 0.000000 14 C 1.426631 2.173237 2.173343 0.000000 15 H 2.173192 2.459908 3.080252 1.101594 0.000000 16 H 2.173274 3.080275 2.459238 1.102214 1.854309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4162261 3.9607206 2.4996139 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4851499064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101268957922 A.U. after 13 cycles Convg = 0.1951D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.20D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=4.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.50D-05 Max=8.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.66D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.67D-07 Max=9.60D-07 LinEq1: Iter= 8 NonCon= 3 RMS=3.02D-08 Max=2.53D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.55D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039531860 0.011036851 -0.010722946 2 1 -0.002653099 -0.001042522 0.000905449 3 1 0.000650421 0.000548174 -0.000475994 4 6 -0.003283619 0.008202388 -0.005199900 5 1 -0.001517341 -0.000624388 0.001716966 6 6 -0.003230061 -0.008241835 -0.005190974 7 1 -0.001524120 0.000613059 0.001719540 8 6 0.039602532 -0.010794526 -0.010721194 9 1 0.000654468 -0.000544073 -0.000476659 10 1 -0.002655813 0.001026906 0.000906644 11 6 -0.036802588 0.016716729 0.015404321 12 1 0.002016228 -0.000979770 -0.000408244 13 1 0.001971096 -0.001019857 -0.001228414 14 6 -0.036734127 -0.016924906 0.015410215 15 1 0.002011116 0.000995381 -0.000408107 16 1 0.001963048 0.001032389 -0.001230705 ------------------------------------------------------------------- Cartesian Forces: Max 0.039602532 RMS 0.012590197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 0.74842 # 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 -0.286231 -1.397113 0.498251 2 1 0 -0.114428 -1.066842 1.537682 3 1 0 -0.224288 -2.488495 0.363549 4 6 0 -1.233434 -0.685351 -0.291461 5 1 0 -1.842270 -1.240058 -1.021789 6 6 0 -1.237763 0.677986 -0.291511 7 1 0 -1.850000 1.228782 -1.021961 8 6 0 -0.295257 1.395692 0.498313 9 1 0 -0.239695 2.487365 0.363414 10 1 0 -0.121152 1.066437 1.537653 11 6 0 1.419468 0.724235 -0.222921 12 1 0 1.368348 1.228956 -1.201819 13 1 0 2.066798 1.230885 0.512725 14 6 0 1.423773 -0.716059 -0.222671 15 1 0 1.376131 -1.221311 -1.201504 16 1 0 2.074369 -1.218434 0.513075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104089 0.000000 3 H 1.101406 1.847093 0.000000 4 C 1.423883 2.177952 2.167658 0.000000 5 H 2.180927 3.092949 2.468931 1.100800 0.000000 6 C 2.415610 2.766271 3.388634 1.363344 2.139539 7 H 3.413465 3.851477 4.287275 2.139554 2.468852 8 C 2.792819 2.679004 3.887172 2.415504 3.413376 9 H 3.887096 3.745261 4.975883 3.388584 4.287274 10 H 2.678934 2.133290 3.745224 2.766151 3.851352 11 C 2.815958 2.942876 3.656161 3.004916 3.890447 12 H 3.538942 3.869648 4.336624 3.355978 4.054197 13 H 3.527511 3.329840 4.370940 3.900027 4.872485 14 C 1.976784 2.363885 2.490238 2.658274 3.402969 15 H 2.384014 3.122302 2.572253 2.815183 3.223469 16 H 2.367400 2.421494 2.630444 3.445724 4.206701 6 7 8 9 10 6 C 0.000000 7 H 1.100803 0.000000 8 C 1.423813 2.180899 0.000000 9 H 2.167699 2.469084 1.101379 0.000000 10 H 2.177971 3.093040 1.104060 1.847139 0.000000 11 C 2.658519 3.403301 1.977705 2.491032 2.364368 12 H 2.814968 3.223370 2.384498 2.572810 3.122455 13 H 3.445667 4.206730 2.367842 2.630769 2.421703 14 C 3.005307 3.890869 2.816802 3.656849 2.943268 15 H 3.356763 4.055011 3.540003 4.337527 3.870223 16 H 3.900511 4.872974 3.528314 4.371525 3.330272 11 12 13 14 15 11 C 0.000000 12 H 1.102541 0.000000 13 H 1.103134 1.851350 0.000000 14 C 1.440301 2.178276 2.178275 0.000000 15 H 2.178222 2.450279 3.070646 1.102571 0.000000 16 H 2.178198 3.070674 2.449330 1.103167 1.851304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4310692 3.9987166 2.5154811 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6128212555 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.940586016983E-01 A.U. after 12 cycles Convg = 0.8150D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.00D-05 Max=8.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.53D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.13D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.39D-07 Max=8.24D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.26D-08 Max=1.67D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047466901 0.013936895 -0.014106138 2 1 -0.002864676 -0.001183708 0.000812921 3 1 0.000938309 0.000717155 -0.000655960 4 6 -0.002924256 0.007887005 -0.005664928 5 1 -0.001883115 -0.000800283 0.002201993 6 6 -0.002876441 -0.007923080 -0.005655211 7 1 -0.001890916 0.000786868 0.002204269 8 6 0.047545387 -0.013647748 -0.014100019 9 1 0.000944549 -0.000711624 -0.000657408 10 1 -0.002869906 0.001166800 0.000814791 11 6 -0.044904392 0.018604708 0.019075333 12 1 0.002058683 -0.001238006 -0.000297092 13 1 0.002026102 -0.001278859 -0.001379590 14 6 -0.044831277 -0.018861310 0.019084462 15 1 0.002050264 0.001253805 -0.000296462 16 1 0.002014783 0.001291383 -0.001380961 ------------------------------------------------------------------- Cartesian Forces: Max 0.047545387 RMS 0.015154298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.99787 # 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 -0.269566 -1.392123 0.493060 2 1 0 -0.125614 -1.071473 1.540979 3 1 0 -0.219994 -2.485420 0.360605 4 6 0 -1.234291 -0.682820 -0.293354 5 1 0 -1.850298 -1.243559 -1.012396 6 6 0 -1.238606 0.675443 -0.293401 7 1 0 -1.858061 1.232226 -1.012560 8 6 0 -0.278564 1.390802 0.493125 9 1 0 -0.235374 2.484314 0.360463 10 1 0 -0.132361 1.071002 1.540958 11 6 0 1.403558 0.730489 -0.216121 12 1 0 1.376153 1.223843 -1.203018 13 1 0 2.074789 1.225647 0.507495 14 6 0 1.407886 -0.722405 -0.215868 15 1 0 1.383898 -1.216139 -1.202701 16 1 0 2.082312 -1.213147 0.507840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105293 0.000000 3 H 1.102407 1.844299 0.000000 4 C 1.432569 2.178301 2.169292 0.000000 5 H 2.187963 3.086077 2.466827 1.100415 0.000000 6 C 2.415034 2.766842 3.384723 1.358270 2.138619 7 H 3.417223 3.850839 4.288326 2.138632 2.475798 8 C 2.782940 2.680334 3.878929 2.414927 3.417134 9 H 3.878855 3.748238 4.969758 3.384679 4.288328 10 H 2.680279 2.142485 3.748206 2.766738 3.850729 11 C 2.794237 2.944968 3.648371 2.993602 3.888251 12 H 3.525387 3.879858 4.330270 3.358165 4.066251 13 H 3.514104 3.344641 4.365734 3.903026 4.879893 14 C 1.940347 2.357962 2.467902 2.643610 3.394381 15 H 2.374978 3.134858 2.574388 2.822456 3.239906 16 H 2.358724 2.441799 2.634572 3.452971 4.216332 6 7 8 9 10 6 C 0.000000 7 H 1.100419 0.000000 8 C 1.432495 2.187932 0.000000 9 H 2.169338 2.466987 1.102376 0.000000 10 H 2.178328 3.086176 1.105260 1.844351 0.000000 11 C 2.643867 3.394733 1.941283 2.468695 2.358458 12 H 2.822253 3.239827 2.375472 2.574933 3.135025 13 H 3.452932 4.216386 2.359185 2.634903 2.442023 14 C 2.993979 3.888664 2.795072 3.649043 2.945354 15 H 3.358934 4.067056 3.526436 4.331152 3.880428 16 H 3.903492 4.880369 3.514897 4.366304 3.345063 11 12 13 14 15 11 C 0.000000 12 H 1.103682 0.000000 13 H 1.104243 1.847687 0.000000 14 C 1.452900 2.182511 2.182411 0.000000 15 H 2.182449 2.439994 3.060133 1.103715 0.000000 16 H 2.182326 3.060166 2.438806 1.104279 1.847631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4480071 4.0395943 2.5321640 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7664344822 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.857612351539E-01 A.U. after 12 cycles Convg = 0.4428D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.32D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.44D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.33D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.70D-08 Max=1.09D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052908255 0.016345727 -0.017146798 2 1 -0.002785900 -0.001226849 0.000571117 3 1 0.001244504 0.000874108 -0.000834634 4 6 -0.002079775 0.006854588 -0.005644348 5 1 -0.002130213 -0.000938902 0.002610316 6 6 -0.002041925 -0.006885008 -0.005634381 7 1 -0.002138928 0.000923990 0.002612397 8 6 0.052996767 -0.016024879 -0.017137594 9 1 0.001252406 -0.000866936 -0.000836500 10 1 -0.002792766 0.001210565 0.000573485 11 6 -0.050907779 0.019049199 0.021933843 12 1 0.001847124 -0.001441826 -0.000094446 13 1 0.001820569 -0.001480091 -0.001411354 14 6 -0.050835422 -0.019340848 0.021944475 15 1 0.001836196 0.001456160 -0.000093469 16 1 0.001806889 0.001491001 -0.001412108 ------------------------------------------------------------------- Cartesian Forces: Max 0.052996767 RMS 0.016978685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.24732 # 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 -0.252939 -1.386883 0.487439 2 1 0 -0.135227 -1.075766 1.542903 3 1 0 -0.214963 -2.482057 0.357279 4 6 0 -1.234774 -0.680875 -0.295029 5 1 0 -1.858358 -1.247205 -1.002443 6 6 0 -1.239078 0.673490 -0.295073 7 1 0 -1.866154 1.235816 -1.002600 8 6 0 -0.261908 1.385663 0.487508 9 1 0 -0.230312 2.480980 0.357130 10 1 0 -0.142000 1.075239 1.542891 11 6 0 1.387416 0.736208 -0.209128 12 1 0 1.382240 1.218491 -1.203248 13 1 0 2.081018 1.220197 0.502717 14 6 0 1.391766 -0.728216 -0.208871 15 1 0 1.389944 -1.210739 -1.202927 16 1 0 2.088489 -1.207659 0.503061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106640 0.000000 3 H 1.103535 1.841119 0.000000 4 C 1.440384 2.177829 2.170202 0.000000 5 H 2.194682 3.078532 2.464640 1.100010 0.000000 6 C 2.414525 2.767045 3.381102 1.354371 2.138445 7 H 3.420706 3.849559 4.289322 2.138457 2.483033 8 C 2.772561 2.681146 3.870197 2.414417 3.420614 9 H 3.870124 3.750405 4.963061 3.381062 4.289328 10 H 2.681107 2.151016 3.750381 2.766955 3.849462 11 C 2.771911 2.944708 3.639460 2.981842 3.885656 12 H 3.510016 3.886858 4.322078 3.358752 4.076942 13 H 3.499207 3.356363 4.358826 3.904478 4.885925 14 C 1.903614 2.349726 2.445007 2.628379 3.385618 15 H 2.363774 3.143874 2.574143 2.827397 3.254687 16 H 2.348329 2.458369 2.636519 3.458110 4.224418 6 7 8 9 10 6 C 0.000000 7 H 1.100013 0.000000 8 C 1.440307 2.194648 0.000000 9 H 2.170253 2.464808 1.103501 0.000000 10 H 2.177865 3.078639 1.106605 1.841178 0.000000 11 C 2.628649 3.385990 1.904564 2.445797 2.350239 12 H 2.827210 3.254631 2.364281 2.574681 3.144059 13 H 3.458092 4.224499 2.348812 2.636858 2.458614 14 C 2.982206 3.886061 2.772737 3.640115 2.945091 15 H 3.359505 4.077736 3.511052 4.322938 3.887424 16 H 3.904926 4.886388 3.499991 4.359380 3.356777 11 12 13 14 15 11 C 0.000000 12 H 1.104943 0.000000 13 H 1.105464 1.843532 0.000000 14 C 1.464431 2.185989 2.185804 0.000000 15 H 2.185920 2.429243 3.048976 1.104979 0.000000 16 H 2.185712 3.049014 2.427867 1.105503 1.843467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4670764 4.0833626 2.5496844 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9461391299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767001762260E-01 A.U. after 12 cycles Convg = 0.2396D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=7.09D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056584556 0.018296927 -0.019816951 2 1 -0.002525345 -0.001203271 0.000265198 3 1 0.001543898 0.001010264 -0.001003706 4 6 -0.001017493 0.005648890 -0.005353709 5 1 -0.002279993 -0.001044288 0.002950726 6 6 -0.000989911 -0.005672523 -0.005343553 7 1 -0.002289456 0.001028421 0.002952703 8 6 0.056685392 -0.017956110 -0.019806749 9 1 0.001553081 -0.001001472 -0.001005808 10 1 -0.002533111 0.001188755 0.000267823 11 6 -0.055340868 0.018669442 0.024152737 12 1 0.001489680 -0.001593032 0.000141099 13 1 0.001463920 -0.001623607 -0.001352295 14 6 -0.055270020 -0.018985420 0.024162869 15 1 0.001476968 0.001604995 0.000142236 16 1 0.001448701 0.001632028 -0.001352620 ------------------------------------------------------------------- Cartesian Forces: Max 0.056685392 RMS 0.018286815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.49677 # 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 -0.236392 -1.381438 0.481428 2 1 0 -0.143231 -1.079683 1.543580 3 1 0 -0.209235 -2.478451 0.353590 4 6 0 -1.234911 -0.679389 -0.296503 5 1 0 -1.866340 -1.250955 -0.991993 6 6 0 -1.239209 0.671998 -0.296544 7 1 0 -1.874169 1.239511 -0.992144 8 6 0 -0.245331 1.380318 0.481499 9 1 0 -0.224552 2.477407 0.353433 10 1 0 -0.150030 1.079111 1.543577 11 6 0 1.371099 0.741428 -0.201971 12 1 0 1.386635 1.212981 -1.202611 13 1 0 2.085507 1.214626 0.498486 14 6 0 1.375468 -0.733529 -0.201712 15 1 0 1.394294 -1.205192 -1.202286 16 1 0 2.092925 -1.202063 0.498829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108107 0.000000 3 H 1.104770 1.837658 0.000000 4 C 1.447443 2.176673 2.170543 0.000000 5 H 2.201074 3.070435 2.462384 1.099589 0.000000 6 C 2.414018 2.766877 3.377699 1.351394 2.138853 7 H 3.423902 3.847688 4.290250 2.138865 2.490478 8 C 2.761771 2.681426 3.861057 2.413907 3.423806 9 H 3.860985 3.751793 4.955882 3.377662 4.290259 10 H 2.681403 2.158805 3.751776 2.766800 3.847602 11 C 2.749113 2.942208 3.629563 2.969671 3.882620 12 H 3.493024 3.890805 4.312219 3.357767 4.086219 13 H 3.482966 3.365018 4.350363 3.904417 4.890573 14 C 1.866697 2.339297 2.421652 2.612661 3.376625 15 H 2.350551 3.149526 2.571623 2.830130 3.267729 16 H 2.336278 2.471209 2.636324 3.461248 4.230924 6 7 8 9 10 6 C 0.000000 7 H 1.099593 0.000000 8 C 1.447364 2.201037 0.000000 9 H 2.170599 2.462560 1.104734 0.000000 10 H 2.176717 3.070548 1.108069 1.837723 0.000000 11 C 2.612943 3.377014 1.867660 2.422436 2.339829 12 H 2.829961 3.267698 2.351072 2.572153 3.149732 13 H 3.461250 4.231032 2.336781 2.636670 2.471478 14 C 2.970023 3.883016 2.749930 3.630201 2.942591 15 H 3.358504 4.087002 3.494047 4.313057 3.891368 16 H 3.904848 4.891025 3.483738 4.350901 3.365428 11 12 13 14 15 11 C 0.000000 12 H 1.106293 0.000000 13 H 1.106768 1.839063 0.000000 14 C 1.474964 2.188796 2.188547 0.000000 15 H 2.188721 2.418185 3.037420 1.106331 0.000000 16 H 2.188450 3.037463 2.416700 1.106809 1.838990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4881708 4.1298749 2.5679920 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1505354991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.670995438950E-01 A.U. after 11 cycles Convg = 0.8233D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.67D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.76D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.99D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=4.67D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058939228 0.019802705 -0.022079390 2 1 -0.002166952 -0.001140496 -0.000051454 3 1 0.001817407 0.001120729 -0.001157781 4 6 0.000092143 0.004531755 -0.004932853 5 1 -0.002354270 -0.001121720 0.003233036 6 6 0.000110982 -0.004548405 -0.004922469 7 1 -0.002364296 0.001105357 0.003234997 8 6 0.059055809 -0.019451810 -0.022071011 9 1 0.001827598 -0.001110527 -0.001160037 10 1 -0.002175024 0.001128321 -0.000048829 11 6 -0.058518435 0.017856877 0.025832157 12 1 0.001068671 -0.001700247 0.000373323 13 1 0.001037241 -0.001717174 -0.001231689 14 6 -0.058446150 -0.018187656 0.025839306 15 1 0.001054833 0.001709510 0.000374421 16 1 0.001021214 0.001722781 -0.001231729 ------------------------------------------------------------------- Cartesian Forces: Max 0.059055809 RMS 0.019202398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.74623 # 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 -0.219954 -1.375835 0.475074 2 1 0 -0.149692 -1.083231 1.543168 3 1 0 -0.202880 -2.474654 0.349560 4 6 0 -1.234740 -0.678250 -0.297796 5 1 0 -1.874176 -1.254784 -0.981083 6 6 0 -1.239034 0.670856 -0.297834 7 1 0 -1.882040 1.243286 -0.981227 8 6 0 -0.228859 1.374812 0.475147 9 1 0 -0.218162 2.473644 0.349396 10 1 0 -0.156518 1.082623 1.543173 11 6 0 1.354656 0.746200 -0.194680 12 1 0 1.389460 1.207363 -1.201231 13 1 0 2.088364 1.209001 0.494844 14 6 0 1.359046 -0.738394 -0.194420 15 1 0 1.397074 -1.199548 -1.200902 16 1 0 2.095730 -1.196423 0.495187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109674 0.000000 3 H 1.106095 1.834008 0.000000 4 C 1.453872 2.174968 2.170454 0.000000 5 H 2.207147 3.061881 2.460065 1.099159 0.000000 6 C 2.413473 2.766364 3.374457 1.349112 2.139702 7 H 3.426826 3.845293 4.291112 2.139713 2.498083 8 C 2.750662 2.681215 3.851601 2.413359 3.426726 9 H 3.851531 3.752485 4.948321 3.374422 4.291123 10 H 2.681208 2.165865 3.752477 2.766298 3.845217 11 C 2.725987 2.937686 3.618842 2.957138 3.879140 12 H 3.474640 3.891983 4.300900 3.355318 4.094137 13 H 3.465560 3.370788 4.340532 3.902950 4.893907 14 C 1.829698 2.326890 2.397942 2.596542 3.367376 15 H 2.335542 3.152132 2.567037 2.830865 3.279092 16 H 2.322711 2.480524 2.634139 3.462565 4.235910 6 7 8 9 10 6 C 0.000000 7 H 1.099163 0.000000 8 C 1.453791 2.207109 0.000000 9 H 2.170514 2.460249 1.106056 0.000000 10 H 2.175017 3.061998 1.109634 1.834078 0.000000 11 C 2.596833 3.367781 1.830666 2.398715 2.327436 12 H 2.830715 3.279086 2.336073 2.567560 3.152358 13 H 3.462588 4.236044 2.323231 2.634490 2.480818 14 C 2.957481 3.879530 2.726793 3.619462 2.938072 15 H 3.356040 4.094908 3.475647 4.301714 3.892544 16 H 3.903365 4.894346 3.466319 4.341053 3.371194 11 12 13 14 15 11 C 0.000000 12 H 1.107712 0.000000 13 H 1.108132 1.834431 0.000000 14 C 1.484601 2.191018 2.190739 0.000000 15 H 2.190940 2.406922 3.025648 1.107753 0.000000 16 H 2.190638 3.025696 2.405436 1.108175 1.834352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111112 4.1789080 2.5869971 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3774599828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.571384897080E-01 A.U. after 11 cycles Convg = 0.5238D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=1.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.38D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=5.48D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.90D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060142205 0.020842126 -0.023876504 2 1 -0.001768346 -0.001058856 -0.000348221 3 1 0.002052338 0.001202086 -0.001293881 4 6 0.001153738 0.003588611 -0.004458009 5 1 -0.002370658 -0.001175791 0.003464353 6 6 0.001166043 -0.003598646 -0.004447360 7 1 -0.002381040 0.001159319 0.003466391 8 6 0.060279162 -0.020490830 -0.023873476 9 1 0.002063353 -0.001190821 -0.001296267 10 1 -0.001776241 0.001049208 -0.000345860 11 6 -0.060539006 0.016798831 0.026994510 12 1 0.000639603 -0.001772243 0.000581672 13 1 0.000594809 -0.001769413 -0.001072835 14 6 -0.060459824 -0.017134713 0.026995671 15 1 0.000625230 0.001778873 0.000582523 16 1 0.000578635 0.001772259 -0.001072706 ------------------------------------------------------------------- Cartesian Forces: Max 0.060539006 RMS 0.019761744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 1.99570 # 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 -0.203648 -1.370119 0.468423 2 1 0 -0.154740 -1.086450 1.541824 3 1 0 -0.195961 -2.470710 0.345199 4 6 0 -1.234296 -0.677368 -0.298933 5 1 0 -1.881846 -1.258685 -0.969708 6 6 0 -1.238587 0.669972 -0.298968 7 1 0 -1.889744 1.247133 -0.969845 8 6 0 -0.212512 1.369190 0.468495 9 1 0 -0.211206 2.469738 0.345027 10 1 0 -0.161590 1.085815 1.541836 11 6 0 1.338129 0.750575 -0.187282 12 1 0 1.390885 1.201653 -1.199231 13 1 0 2.089743 1.203355 0.491797 14 6 0 1.342542 -0.742859 -0.187022 15 1 0 1.398452 -1.193820 -1.198900 16 1 0 2.097058 -1.190771 0.492140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111328 0.000000 3 H 1.107494 1.830242 0.000000 4 C 1.459786 2.172826 2.170051 0.000000 5 H 2.212913 3.052924 2.457680 1.098721 0.000000 6 C 2.412874 2.765548 3.371336 1.347347 2.140886 7 H 3.429510 3.842437 4.291922 2.140897 2.505830 8 C 2.739324 2.680586 3.841915 2.412756 3.429406 9 H 3.841847 3.752597 4.940472 3.371302 4.291934 10 H 2.680597 2.172277 3.752599 2.765492 3.842371 11 C 2.702660 2.931404 3.607443 2.944293 3.875249 12 H 3.455085 3.890726 4.288309 3.351542 4.100818 13 H 3.447167 3.373940 4.329514 3.900207 4.896035 14 C 1.792699 2.312751 2.373968 2.580099 3.357879 15 H 2.319003 3.152063 2.560634 2.829846 3.288935 16 H 2.307808 2.486627 2.630166 3.462268 4.239492 6 7 8 9 10 6 C 0.000000 7 H 1.098725 0.000000 8 C 1.459703 2.212877 0.000000 9 H 2.170114 2.457873 1.107453 0.000000 10 H 2.172880 3.053045 1.111285 1.830316 0.000000 11 C 2.580395 3.358294 1.793660 2.374724 2.313308 12 H 2.829713 3.288953 2.319539 2.561146 3.152308 13 H 3.462309 4.239650 2.308338 2.630520 2.486946 14 C 2.944631 3.875635 2.703451 3.608045 2.931794 15 H 3.352249 4.101578 3.456072 4.289099 3.891286 16 H 3.900608 4.896464 3.447909 4.330018 3.374344 11 12 13 14 15 11 C 0.000000 12 H 1.109187 0.000000 13 H 1.109541 1.829749 0.000000 14 C 1.493440 2.192721 2.192454 0.000000 15 H 2.192643 2.395485 3.013767 1.109229 0.000000 16 H 2.192353 3.013820 2.394138 1.109586 1.829666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5357045 4.2302242 2.6065966 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6246213236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.469928913353E-01 A.U. after 11 cycles Convg = 0.4406D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.17D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.67D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060157777 0.021355635 -0.025123759 2 1 -0.001367068 -0.000972200 -0.000607593 3 1 0.002240230 0.001250541 -0.001410493 4 6 0.002114246 0.002822160 -0.003965972 5 1 -0.002342041 -0.001209368 0.003648176 6 6 0.002122431 -0.002826281 -0.003955040 7 1 -0.002352543 0.001193129 0.003650385 8 6 0.060320335 -0.021014437 -0.025130091 9 1 0.002251937 -0.001238665 -0.001413024 10 1 -0.001374379 0.000965014 -0.000605772 11 6 -0.061326483 0.015544745 0.027597983 12 1 0.000237732 -0.001815051 0.000754348 13 1 0.000171970 -0.001786735 -0.000891965 14 6 -0.061233781 -0.015875019 0.027589849 15 1 0.000223365 0.001819386 0.000754732 16 1 0.000156274 0.001787145 -0.000891763 ------------------------------------------------------------------- Cartesian Forces: Max 0.061326483 RMS 0.019938017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.24518 # 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 -0.187490 -1.364335 0.461510 2 1 0 -0.158531 -1.089407 1.539687 3 1 0 -0.188514 -2.466662 0.340491 4 6 0 -1.233608 -0.676676 -0.299936 5 1 0 -1.889376 -1.262668 -0.957805 6 6 0 -1.237896 0.669279 -0.299968 7 1 0 -1.897308 1.251064 -0.957935 8 6 0 -0.196306 1.363495 0.461579 9 1 0 -0.203720 2.465728 0.340310 10 1 0 -0.165402 1.088752 1.539705 11 6 0 1.321552 0.754589 -0.179793 12 1 0 1.391087 1.195833 -1.196718 13 1 0 2.089806 1.197688 0.489334 14 6 0 1.325992 -0.746961 -0.179537 15 1 0 1.398609 -1.187989 -1.196387 16 1 0 2.097072 -1.185105 0.489678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113054 0.000000 3 H 1.108951 1.826418 0.000000 4 C 1.465277 2.170334 2.169428 0.000000 5 H 2.218380 3.043569 2.455220 1.098276 0.000000 6 C 2.412216 2.764478 3.368311 1.345962 2.142334 7 H 3.431998 3.839175 4.292712 2.142345 2.513745 8 C 2.727844 2.679640 3.832079 2.412094 3.431890 9 H 3.832014 3.752270 4.932413 3.368276 4.292724 10 H 2.679669 2.178170 3.752282 2.764431 3.839117 11 C 2.679238 2.923624 3.595477 2.931176 3.871006 12 H 3.434543 3.887358 4.274578 3.346570 4.106427 13 H 3.427946 3.374769 4.317448 3.896315 4.897087 14 C 1.755768 2.297131 2.349794 2.563394 3.348171 15 H 2.301181 3.149684 2.552637 2.827301 3.297475 16 H 2.291755 2.489864 2.624605 3.460552 4.241815 6 7 8 9 10 6 C 0.000000 7 H 1.098280 0.000000 8 C 1.465196 2.218348 0.000000 9 H 2.169494 2.455420 1.108909 0.000000 10 H 2.170391 3.043690 1.113011 1.826493 0.000000 11 C 2.563688 3.348589 1.756707 2.350523 2.297688 12 H 2.827185 3.297515 2.301712 2.553135 3.149942 13 H 3.460609 4.241995 2.292286 2.624956 2.490203 14 C 2.931512 3.871391 2.680009 3.596057 2.924020 15 H 3.347264 4.107178 3.435503 4.275342 3.887915 16 H 3.896703 4.897507 3.428664 4.317932 3.375170 11 12 13 14 15 11 C 0.000000 12 H 1.110706 0.000000 13 H 1.110983 1.825099 0.000000 14 C 1.501556 2.193933 2.193732 0.000000 15 H 2.193858 2.383834 3.001811 1.110749 0.000000 16 H 2.193635 3.001868 2.382804 1.111028 1.825014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5617804 4.2836104 2.6266911 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8900089398 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.368637868270E-01 A.U. after 11 cycles Convg = 0.3932D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.34D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.88D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.24D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058808623 0.021246675 -0.025709793 2 1 -0.000987421 -0.000889764 -0.000818334 3 1 0.002374289 0.001260863 -0.001506640 4 6 0.002939150 0.002205307 -0.003471471 5 1 -0.002277219 -0.001223022 0.003784059 6 6 0.002945652 -0.002204446 -0.003460273 7 1 -0.002287553 0.001207337 0.003786540 8 6 0.059001186 -0.020927280 -0.025729454 9 1 0.002386584 -0.001248900 -0.001509355 10 1 -0.000993790 0.000884805 -0.000817337 11 6 -0.060674785 0.014060897 0.027552175 12 1 -0.000114643 -0.001830858 0.000883417 13 1 -0.000207246 -0.001772060 -0.000699242 14 6 -0.060562488 -0.014373540 0.027531645 15 1 -0.000128489 0.001833425 0.000883113 16 1 -0.000221851 0.001770560 -0.000699051 ------------------------------------------------------------------- Cartesian Forces: Max 0.060674785 RMS 0.019661339 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= -0.0004650132 Current lowest Hessian eigenvalue = 0.0020893874 Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.49467 # 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 -0.171499 -1.358526 0.454360 2 1 0 -0.161223 -1.092189 1.536868 3 1 0 -0.180530 -2.462545 0.335378 4 6 0 -1.232693 -0.676122 -0.300827 5 1 0 -1.896842 -1.266769 -0.945236 6 6 0 -1.236980 0.668726 -0.300855 7 1 0 -1.904807 1.255114 -0.945357 8 6 0 -0.180258 1.357771 0.454421 9 1 0 -0.195695 2.461650 0.335189 10 1 0 -0.168113 1.091521 1.536888 11 6 0 1.304951 0.758260 -0.172223 12 1 0 1.390230 1.189852 -1.193780 13 1 0 2.088700 1.191969 0.487444 14 6 0 1.309426 -0.750714 -0.171975 15 1 0 1.397708 -1.182002 -1.193451 16 1 0 2.095920 -1.179392 0.487788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114838 0.000000 3 H 1.110449 1.822588 0.000000 4 C 1.470413 2.167552 2.168666 0.000000 5 H 2.223532 3.033758 2.452668 1.097825 0.000000 6 C 2.411503 2.763205 3.365373 1.344855 2.144011 7 H 3.434338 3.835539 4.293531 2.144022 2.521896 8 C 2.716310 2.678499 3.822170 2.411377 3.434226 9 H 3.822110 3.751666 4.924218 3.365337 4.293541 10 H 2.678546 2.183721 3.751689 2.763166 3.835488 11 C 2.655803 2.914588 3.583001 2.917812 3.866492 12 H 3.413150 3.882159 4.259767 3.340502 4.111156 13 H 3.408022 3.373548 4.304416 3.891373 4.897194 14 C 1.718973 2.280254 2.325455 2.546475 3.338322 15 H 2.282291 3.145310 2.543215 2.823421 3.304974 16 H 2.274730 2.490556 2.617620 3.457581 4.243034 6 7 8 9 10 6 C 0.000000 7 H 1.097828 0.000000 8 C 1.470336 2.223508 0.000000 9 H 2.168733 2.452874 1.110407 0.000000 10 H 2.167610 3.033876 1.114796 1.822661 0.000000 11 C 2.546758 3.338734 1.719866 2.326143 2.280799 12 H 2.823317 3.305033 2.282804 2.543692 3.145576 13 H 3.457650 4.243231 2.275247 2.617963 2.490909 14 C 2.918150 3.866880 2.656546 3.583557 2.914990 15 H 3.341183 4.111897 3.414074 4.260501 3.882712 16 H 3.891751 4.897606 3.408708 4.304877 3.373945 11 12 13 14 15 11 C 0.000000 12 H 1.112260 0.000000 13 H 1.112442 1.820544 0.000000 14 C 1.508980 2.194633 2.194566 0.000000 15 H 2.194567 2.371866 2.989752 1.112302 0.000000 16 H 2.194480 2.989814 2.371372 1.112486 1.820460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5892115 4.3388996 2.6471913 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1721069029 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.269955537521E-01 A.U. after 11 cycles Convg = 0.3524D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 48 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.72D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055828733 0.020388292 -0.025501431 2 1 -0.000646129 -0.000818142 -0.000971290 3 1 0.002447003 0.001225922 -0.001581061 4 6 0.003597053 0.001705140 -0.002977052 5 1 -0.002181668 -0.001214537 0.003867082 6 6 0.003604279 -0.001700449 -0.002965671 7 1 -0.002191479 0.001199729 0.003869929 8 6 0.056052685 -0.020103312 -0.025537465 9 1 0.002459757 -0.001214433 -0.001584007 10 1 -0.000651242 0.000815052 -0.000971381 11 6 -0.058287936 0.012269913 0.026732790 12 1 -0.000401992 -0.001817657 0.000961915 13 1 -0.000524275 -0.001724345 -0.000500509 14 6 -0.058152773 -0.012551920 0.026697826 15 1 -0.000414824 0.001819117 0.000960729 16 1 -0.000537191 0.001721630 -0.000500404 ------------------------------------------------------------------- Cartesian Forces: Max 0.058287936 RMS 0.018834524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 2.74415 # 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 -0.155703 -1.352747 0.446978 2 1 0 -0.162966 -1.094918 1.533445 3 1 0 -0.171940 -2.458397 0.329743 4 6 0 -1.231559 -0.675670 -0.301623 5 1 0 -1.904378 -1.271046 -0.931745 6 6 0 -1.235843 0.668276 -0.301648 7 1 0 -1.912377 1.259341 -0.931856 8 6 0 -0.164391 1.352070 0.447026 9 1 0 -0.187060 2.457541 0.329543 10 1 0 -0.169871 1.094241 1.533462 11 6 0 1.288355 0.761570 -0.164572 12 1 0 1.388447 1.183620 -1.190481 13 1 0 2.086540 1.186138 0.486135 14 6 0 1.292873 -0.754101 -0.164337 15 1 0 1.395883 -1.175765 -1.190157 16 1 0 2.093719 -1.173570 0.486479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116664 0.000000 3 H 1.111967 1.818806 0.000000 4 C 1.475230 2.164517 2.167840 0.000000 5 H 2.228322 3.023359 2.450000 1.097366 0.000000 6 C 2.410742 2.761790 3.362533 1.343953 2.145910 7 H 3.436581 3.831538 4.294454 2.145920 2.530399 8 C 2.704831 2.677323 3.812279 2.410612 3.436466 9 H 3.812226 3.750989 4.915961 3.362493 4.294460 10 H 2.677387 2.189170 3.751025 2.761757 3.831494 11 C 2.632419 2.904503 3.570014 2.904205 3.861816 12 H 3.390992 3.875356 4.243840 3.333385 4.115219 13 H 3.387495 3.370512 4.290435 3.885443 4.896485 14 C 1.682395 2.262318 2.300960 2.529378 3.328447 15 H 2.262510 3.139197 2.532452 2.818340 3.311734 16 H 2.256893 2.488966 2.609321 3.453474 4.243306 6 7 8 9 10 6 C 0.000000 7 H 1.097369 0.000000 8 C 1.475159 2.228311 0.000000 9 H 2.167906 2.450210 1.111927 0.000000 10 H 2.164572 3.023471 1.116624 1.818874 0.000000 11 C 2.529637 3.328842 1.683215 2.301589 2.262833 12 H 2.818244 3.311807 2.262987 2.532897 3.139460 13 H 3.453550 4.243512 2.257378 2.609644 2.489323 14 C 2.904550 3.862210 2.633123 3.570541 2.904912 15 H 3.334054 4.115951 3.391869 4.244539 3.875903 16 H 3.885811 4.896891 3.388138 4.290868 3.370903 11 12 13 14 15 11 C 0.000000 12 H 1.113837 0.000000 13 H 1.113902 1.816144 0.000000 14 C 1.515678 2.194737 2.194892 0.000000 15 H 2.194688 2.359397 2.977507 1.113876 0.000000 16 H 2.194823 2.977574 2.359720 1.113944 1.816064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179218 4.3959793 2.6680158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4699575528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.176861644204E-01 A.U. after 10 cycles Convg = 0.9856D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050910576 0.018633562 -0.024352554 2 1 -0.000356653 -0.000763081 -0.001057086 3 1 0.002447763 0.001136626 -0.001631400 4 6 0.004048774 0.001291496 -0.002477531 5 1 -0.002057982 -0.001178125 0.003886549 6 6 0.004059025 -0.001284404 -0.002466153 7 1 -0.002066823 0.001164528 0.003889834 8 6 0.051161258 -0.018395524 -0.024405816 9 1 0.002460756 -0.001126158 -0.001634611 10 1 -0.000360258 0.000761393 -0.001058452 11 6 -0.053817544 0.010082471 0.024996121 12 1 -0.000610616 -0.001768907 0.000982450 13 1 -0.000761851 -0.001638310 -0.000299250 14 6 -0.053661925 -0.010320816 0.024946942 15 1 -0.000621975 0.001770027 0.000980271 16 1 -0.000772528 0.001635222 -0.000299314 ------------------------------------------------------------------- Cartesian Forces: Max 0.053817544 RMS 0.017346992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 2.99364 # 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 -0.140153 -1.347079 0.439342 2 1 0 -0.163895 -1.097773 1.529456 3 1 0 -0.162587 -2.454272 0.323357 4 6 0 -1.230193 -0.675294 -0.302338 5 1 0 -1.912217 -1.275590 -0.916895 6 6 0 -1.234473 0.667902 -0.302360 7 1 0 -1.920249 1.263834 -0.916992 8 6 0 -0.148756 1.346470 0.439370 9 1 0 -0.177657 2.453453 0.323144 10 1 0 -0.170811 1.097092 1.529466 11 6 0 1.271804 0.764456 -0.156827 12 1 0 1.385840 1.176993 -1.186866 13 1 0 2.083402 1.180101 0.485462 14 6 0 1.276375 -0.757057 -0.156609 15 1 0 1.393236 -1.169132 -1.186553 16 1 0 2.090545 -1.167543 0.485804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118510 0.000000 3 H 1.113477 1.815149 0.000000 4 C 1.479721 2.161238 2.167035 0.000000 5 H 2.232645 3.012123 2.447187 1.096902 0.000000 6 C 2.409939 2.760307 3.359826 1.343202 2.148058 7 H 3.438786 3.827150 4.295597 2.148067 2.539436 8 C 2.693563 2.676349 3.802538 2.409806 3.438670 9 H 3.802493 3.750545 4.907748 3.359779 4.295597 10 H 2.676431 2.194876 3.750593 2.760280 3.827114 11 C 2.609141 2.893558 3.556440 2.890336 3.857134 12 H 3.368107 3.867123 4.226640 3.325204 4.118886 13 H 3.366446 3.365855 4.275443 3.878535 4.895099 14 C 1.646158 2.243498 2.276295 2.512132 3.318740 15 H 2.241981 3.131525 2.520317 2.812133 3.318143 16 H 2.238393 2.485272 2.599743 3.448301 4.242799 6 7 8 9 10 6 C 0.000000 7 H 1.096903 0.000000 8 C 1.479662 2.232652 0.000000 9 H 2.167096 2.447398 1.113443 0.000000 10 H 2.161289 3.012225 1.118475 1.815207 0.000000 11 C 2.512355 3.319101 1.646871 2.276844 2.243963 12 H 2.812039 3.318222 2.242399 2.520714 3.131774 13 H 3.448377 4.243007 2.238824 2.600030 2.485621 14 C 2.890693 3.857536 2.609793 3.556929 2.893970 15 H 3.325860 4.119608 3.368920 4.227293 3.867657 16 H 3.878892 4.895498 3.367030 4.275840 3.366234 11 12 13 14 15 11 C 0.000000 12 H 1.115424 0.000000 13 H 1.115342 1.811983 0.000000 14 C 1.521519 2.194073 2.194568 0.000000 15 H 2.194047 2.346137 2.964938 1.115458 0.000000 16 H 2.194523 2.965010 2.347655 1.115378 1.811911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6478852 4.4547890 2.6890757 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7830914030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.928955070503E-02 A.U. after 10 cycles Convg = 0.7290D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.06D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043757279 0.015830979 -0.022117540 2 1 -0.000132559 -0.000731211 -0.001065121 3 1 0.002359875 0.000982360 -0.001653119 4 6 0.004236143 0.000938346 -0.001960528 5 1 -0.001905426 -0.001102644 0.003823114 6 6 0.004251383 -0.000930678 -0.001949459 7 1 -0.001912741 0.001090604 0.003826860 8 6 0.044020358 -0.015650631 -0.022185104 9 1 0.002372698 -0.000973376 -0.001656586 10 1 -0.000134525 0.000730357 -0.001067770 11 6 -0.046904533 0.007432409 0.022195881 12 1 -0.000724351 -0.001672545 0.000936976 13 1 -0.000900967 -0.001503740 -0.000098767 14 6 -0.046739775 -0.007615599 0.022136393 15 1 -0.000733863 0.001674142 0.000933862 16 1 -0.000908998 0.001501226 -0.000099091 ------------------------------------------------------------------- Cartesian Forces: Max 0.046904533 RMS 0.015090624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 3.24313 # 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 -0.124952 -1.341666 0.431386 2 1 0 -0.164146 -1.101085 1.524894 3 1 0 -0.152169 -2.450268 0.315769 4 6 0 -1.228565 -0.674974 -0.302974 5 1 0 -1.920781 -1.280538 -0.899887 6 6 0 -1.232837 0.667585 -0.302992 7 1 0 -1.928843 1.268729 -0.899966 8 6 0 -0.133455 1.341115 0.431386 9 1 0 -0.167181 2.449486 0.315539 10 1 0 -0.171067 1.100400 1.524891 11 6 0 1.255382 0.766769 -0.148955 12 1 0 1.382492 1.169736 -1.182960 13 1 0 2.079312 1.173714 0.485573 14 6 0 1.260015 -0.759429 -0.148761 15 1 0 1.389849 -1.161865 -1.182663 16 1 0 2.086425 -1.161164 0.485913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120346 0.000000 3 H 1.114947 1.811746 0.000000 4 C 1.483821 2.157698 2.166365 0.000000 5 H 2.236298 2.999589 2.444193 1.096437 0.000000 6 C 2.409110 2.758888 3.357338 1.342567 2.150519 7 H 3.441030 3.822319 4.297153 2.150529 2.549280 8 C 2.682795 2.676013 3.793192 2.408976 3.440913 9 H 3.793157 3.750881 4.899777 3.357282 4.297144 10 H 2.676111 2.201496 3.750944 2.758867 3.822291 11 C 2.586042 2.881963 3.542103 2.876167 3.852710 12 H 3.344494 3.857615 4.207826 3.315863 4.122570 13 H 3.344974 3.359763 4.259294 3.870595 4.893219 14 C 1.610498 2.223980 2.251442 2.494784 3.309564 15 H 2.220834 3.122413 2.506612 2.804819 3.324804 16 H 2.219401 2.479549 2.588830 3.442075 4.241744 6 7 8 9 10 6 C 0.000000 7 H 1.096438 0.000000 8 C 1.483777 2.236327 0.000000 9 H 2.166419 2.444400 1.114919 0.000000 10 H 2.157739 2.999673 1.120317 1.811789 0.000000 11 C 2.494954 3.309874 1.611066 2.251883 2.224371 12 H 2.804718 3.324879 2.221166 2.506940 3.122629 13 H 3.442141 4.241940 2.219751 2.589061 2.479872 14 C 2.876538 3.853122 2.586622 3.542541 2.882373 15 H 3.316503 4.123279 3.345223 4.208421 3.858128 16 H 3.870942 4.893609 3.345480 4.259643 3.360122 11 12 13 14 15 11 C 0.000000 12 H 1.117008 0.000000 13 H 1.116732 1.808197 0.000000 14 C 1.526205 2.192315 2.193323 0.000000 15 H 2.192319 2.331612 2.951829 1.117034 0.000000 16 H 2.193311 2.951906 2.334888 1.116760 1.808138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6791007 4.5152845 2.7102183 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1111134439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.220778504649E-02 A.U. after 10 cycles Convg = 0.5399D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.60D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034165076 0.011853212 -0.018675634 2 1 0.000009523 -0.000732026 -0.000983826 3 1 0.002155415 0.000752479 -0.001637504 4 6 0.004063472 0.000621941 -0.001402414 5 1 -0.001717345 -0.000967314 0.003642111 6 6 0.004084982 -0.000616117 -0.001392230 7 1 -0.001722453 0.000957184 0.003646224 8 6 0.034412981 -0.011737050 -0.018749065 9 1 0.002167297 -0.000745285 -0.001641103 10 1 0.000009069 0.000731339 -0.000987459 11 6 -0.037244819 0.004336691 0.018210252 12 1 -0.000719743 -0.001508222 0.000818041 13 1 -0.000918489 -0.001303687 0.000094734 14 6 -0.037094018 -0.004456954 0.018149462 15 1 -0.000727203 0.001511098 0.000814348 16 1 -0.000923745 0.001302713 0.000094063 ------------------------------------------------------------------- Cartesian Forces: Max 0.037244819 RMS 0.011986103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.49258 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110350 -1.336849 0.422930 2 1 0 -0.163928 -1.105629 1.519667 3 1 0 -0.140108 -2.446631 0.305956 4 6 0 -1.226616 -0.674701 -0.303500 5 1 0 -1.930974 -1.286090 -0.879091 6 6 0 -1.230876 0.667314 -0.303512 7 1 0 -1.939061 1.274224 -0.879145 8 6 0 -0.118737 1.336341 0.422893 9 1 0 -0.155054 2.445886 0.305704 10 1 0 -0.170848 1.104938 1.519642 11 6 0 1.239315 0.768187 -0.140885 12 1 0 1.378556 1.161437 -1.178757 13 1 0 2.074238 1.166757 0.486849 14 6 0 1.244018 -0.760892 -0.140720 15 1 0 1.385875 -1.153543 -1.178481 16 1 0 2.081327 -1.154204 0.487183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122125 0.000000 3 H 1.116326 1.808853 0.000000 4 C 1.487343 2.153821 2.166027 0.000000 5 H 2.238863 2.984805 2.440982 1.096002 0.000000 6 C 2.408312 2.757841 3.355277 1.342022 2.153419 7 H 3.443441 3.816949 4.299472 2.153429 2.560327 8 C 2.673203 2.677344 3.784839 2.408180 3.443328 9 H 3.784815 3.753271 4.892540 3.355211 4.299451 10 H 2.677454 2.210577 3.753348 2.757827 3.816933 11 C 2.563330 2.870141 3.526689 2.861676 3.849121 12 H 3.320192 3.847120 4.186749 3.305209 4.127127 13 H 3.323335 3.352587 4.241772 3.861510 4.891214 14 C 1.575989 2.204096 2.226441 2.477490 3.301756 15 H 2.199275 3.111943 2.490834 2.796426 3.332970 16 H 2.200213 2.471750 2.576428 3.434762 4.240596 6 7 8 9 10 6 C 0.000000 7 H 1.096001 0.000000 8 C 1.487318 2.238915 0.000000 9 H 2.166069 2.441176 1.116308 0.000000 10 H 2.153850 2.984865 1.122106 1.808878 0.000000 11 C 2.477593 3.301996 1.576372 2.226742 2.204384 12 H 2.796309 3.333027 2.199491 2.491063 3.112106 13 H 3.434806 4.240761 2.200452 2.576573 2.472023 14 C 2.862057 3.849540 2.563814 3.527055 2.870534 15 H 3.305825 4.127815 3.320810 4.187262 3.847596 16 H 3.861841 4.891588 3.323737 4.242050 3.352907 11 12 13 14 15 11 C 0.000000 12 H 1.118576 0.000000 13 H 1.118036 1.805061 0.000000 14 C 1.529086 2.188828 2.190648 0.000000 15 H 2.188866 2.314992 2.937850 1.118591 0.000000 16 H 2.190672 2.937931 2.320972 1.118054 1.805018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7114315 4.5772179 2.7309995 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4516924090 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.313945492402E-02 A.U. after 10 cycles Convg = 0.7093D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022226118 0.006677097 -0.013995883 2 1 0.000047600 -0.000780226 -0.000804112 3 1 0.001784373 0.000442028 -0.001566866 4 6 0.003355562 0.000317097 -0.000755266 5 1 -0.001470895 -0.000730449 0.003276920 6 6 0.003382975 -0.000316465 -0.000746945 7 1 -0.001472976 0.000722559 0.003281080 8 6 0.022416470 -0.006623826 -0.014059947 9 1 0.001793919 -0.000436719 -0.001570215 10 1 0.000048014 0.000778987 -0.000807942 11 6 -0.024758052 0.001044134 0.013010521 12 1 -0.000558743 -0.001240457 0.000623799 13 1 -0.000785598 -0.001010549 0.000266218 14 6 -0.024656015 -0.001100197 0.012963111 15 1 -0.000564274 0.001245164 0.000620339 16 1 -0.000788477 0.001011821 0.000265188 ------------------------------------------------------------------- Cartesian Forces: Max 0.024758052 RMS 0.008052036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 3.74188 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097183 -1.333752 0.413456 2 1 0 -0.163858 -1.113960 1.513473 3 1 0 -0.125358 -2.444199 0.290938 4 6 0 -1.224347 -0.674479 -0.303691 5 1 0 -1.945258 -1.292356 -0.850618 6 6 0 -1.228582 0.667088 -0.303699 7 1 0 -1.953354 1.280417 -0.850636 8 6 0 -0.105448 1.333265 0.413375 9 1 0 -0.140231 2.443495 0.290659 10 1 0 -0.170775 1.113249 1.513418 11 6 0 1.224553 0.767976 -0.132479 12 1 0 1.374864 1.151376 -1.174139 13 1 0 2.068162 1.158995 0.490412 14 6 0 1.229312 -0.760702 -0.132344 15 1 0 1.382137 -1.143426 -1.173891 16 1 0 2.075230 -1.146417 0.490735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123740 0.000000 3 H 1.117541 1.807100 0.000000 4 C 1.489778 2.149388 2.166396 0.000000 5 H 2.239414 2.965492 2.437608 1.095725 0.000000 6 C 2.407848 2.758239 3.354222 1.341574 2.156888 7 H 3.446328 3.811083 4.303200 2.156900 2.572786 8 C 2.667030 2.683754 3.779500 2.407728 3.446224 9 H 3.779488 3.761824 4.887717 3.354150 4.303164 10 H 2.683868 2.227220 3.761909 2.758237 3.811088 11 C 2.542104 2.859812 3.509930 2.847298 3.848167 12 H 3.295944 3.837014 4.162365 3.293528 4.135179 13 H 3.302792 3.345877 4.223071 3.851344 4.890299 14 C 1.544627 2.185046 2.201922 2.461146 3.297949 15 H 2.178137 3.100467 2.471897 2.787637 3.346378 16 H 2.181845 2.461821 2.562566 3.426522 4.240855 6 7 8 9 10 6 C 0.000000 7 H 1.095723 0.000000 8 C 1.489770 2.239481 0.000000 9 H 2.166424 2.437770 1.117533 0.000000 10 H 2.149402 2.965516 1.123731 1.807105 0.000000 11 C 2.461172 3.298097 1.544802 2.202055 2.185208 12 H 2.787496 3.346392 2.178212 2.471986 3.100552 13 H 3.426530 4.240961 2.181946 2.562585 2.462007 14 C 2.847663 3.848568 2.542457 3.510193 2.860152 15 H 3.294093 4.135821 3.296411 4.162753 3.837415 16 H 3.851636 4.890633 3.303054 4.223242 3.346119 11 12 13 14 15 11 C 0.000000 12 H 1.120109 0.000000 13 H 1.119181 1.803178 0.000000 14 C 1.528685 2.182330 2.185573 0.000000 15 H 2.182391 2.294814 2.922615 1.120114 0.000000 16 H 2.185623 2.922700 2.305423 1.119188 1.803154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433467 4.6384313 2.7493480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7867358656 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.642597059846E-02 A.U. after 10 cycles Convg = 0.5995D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 40 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009137732 0.000751474 -0.008430575 2 1 -0.000036214 -0.000891480 -0.000540370 3 1 0.001156547 0.000082826 -0.001401350 4 6 0.001763843 -0.000005974 0.000088870 5 1 -0.001081877 -0.000300428 0.002588681 6 6 0.001792617 -0.000003147 0.000093633 7 1 -0.001079983 0.000295080 0.002592008 8 6 0.009222967 -0.000746005 -0.008465180 9 1 0.001161408 -0.000079409 -0.001403494 10 1 -0.000036564 0.000889144 -0.000543032 11 6 -0.010347431 -0.001480791 0.006963007 12 1 -0.000183094 -0.000806610 0.000378733 13 1 -0.000476814 -0.000585007 0.000378901 14 6 -0.010327259 0.001479452 0.006945468 15 1 -0.000187339 0.000812770 0.000376848 16 1 -0.000478540 0.000588107 0.000377851 ------------------------------------------------------------------- Cartesian Forces: Max 0.010347431 RMS 0.003712091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24811 NET REACTION COORDINATE UP TO THIS POINT = 3.98999 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089229 -1.336788 0.401878 2 1 0 -0.166234 -1.135469 1.505791 3 1 0 -0.109689 -2.446303 0.262159 4 6 0 -1.223168 -0.674344 -0.301961 5 1 0 -1.968683 -1.296590 -0.810105 6 6 0 -1.227353 0.666926 -0.301964 7 1 0 -1.976732 1.284528 -0.810086 8 6 0 -0.097424 1.336294 0.401763 9 1 0 -0.124533 2.445643 0.261862 10 1 0 -0.173193 1.134696 1.505707 11 6 0 1.216474 0.765536 -0.124192 12 1 0 1.377587 1.140675 -1.168561 13 1 0 2.062414 1.152146 0.499609 14 6 0 1.221221 -0.758230 -0.124065 15 1 0 1.384776 -1.132593 -1.168330 16 1 0 2.069442 -1.139508 0.499920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124759 0.000000 3 H 1.118465 1.807790 0.000000 4 C 1.489979 2.144227 2.167465 0.000000 5 H 2.236709 2.939074 2.434635 1.095989 0.000000 6 C 2.409479 2.764522 3.355533 1.341277 2.159437 7 H 3.450047 3.807568 4.307512 2.159451 2.581130 8 C 2.673094 2.707992 3.785192 2.409396 3.449972 9 H 3.785186 3.791235 4.891969 3.355475 4.307471 10 H 2.708085 2.270176 3.791306 2.764550 3.807613 11 C 2.530094 2.860516 3.496268 2.838435 3.855913 12 H 3.279580 3.836192 4.138280 3.287737 4.155270 13 H 3.291490 3.348501 4.209899 3.843648 4.895038 14 C 1.525983 2.173424 2.184052 2.452288 3.306957 15 H 2.163316 3.091369 2.450624 2.786029 3.376523 16 H 2.169883 2.451539 2.552030 3.420624 4.248210 6 7 8 9 10 6 C 0.000000 7 H 1.095987 0.000000 8 C 1.489975 2.236751 0.000000 9 H 2.167475 2.434728 1.118465 0.000000 10 H 2.144234 2.939064 1.124755 1.807788 0.000000 11 C 2.452268 3.307018 1.526015 2.184055 2.173482 12 H 2.785882 3.376485 2.163294 2.450595 3.091385 13 H 3.420603 4.248238 2.169881 2.551940 2.451627 14 C 2.838702 3.856214 2.530286 3.496397 2.860719 15 H 3.288172 4.155785 3.279864 4.138506 3.836449 16 H 3.843837 4.895262 3.291586 4.209929 3.348585 11 12 13 14 15 11 C 0.000000 12 H 1.121335 0.000000 13 H 1.119914 1.803305 0.000000 14 C 1.523773 2.172846 2.178557 0.000000 15 H 2.172888 2.273279 2.908821 1.121333 0.000000 16 H 2.178592 2.908904 2.291664 1.119915 1.803294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7613629 4.6797860 2.7529936 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9749290408 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.791694782640E-02 A.U. after 10 cycles Convg = 0.5972D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.79D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991163 -0.002930798 -0.004390604 2 1 -0.000112035 -0.000976096 -0.000362612 3 1 0.000355921 -0.000063570 -0.001097284 4 6 -0.000613935 -0.000274228 0.001172707 5 1 -0.000401686 0.000295277 0.001497099 6 6 -0.000595810 0.000255293 0.001172303 7 1 -0.000396772 -0.000297525 0.001497890 8 6 0.000989776 0.002924204 -0.004394898 9 1 0.000355521 0.000065024 -0.001097070 10 1 -0.000115272 0.000973484 -0.000363127 11 6 -0.000381318 -0.000941044 0.002572905 12 1 0.000304769 -0.000260755 0.000221112 13 1 -0.000137078 -0.000134258 0.000386439 14 6 -0.000405820 0.000963177 0.002577688 15 1 0.000301491 0.000265827 0.000221195 16 1 -0.000138913 0.000135989 0.000386257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394898 RMS 0.001348889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23859 NET REACTION COORDINATE UP TO THIS POINT = 4.22857 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087521 -1.345603 0.389690 2 1 0 -0.169266 -1.168569 1.497672 3 1 0 -0.103000 -2.452306 0.224763 4 6 0 -1.225672 -0.674218 -0.296673 5 1 0 -1.990277 -1.294063 -0.778567 6 6 0 -1.229812 0.666749 -0.296682 7 1 0 -1.998236 1.281867 -0.778556 8 6 0 -0.095735 1.345097 0.389570 9 1 0 -0.117901 2.451664 0.224493 10 1 0 -0.176361 1.167720 1.497576 11 6 0 1.217845 0.764406 -0.117877 12 1 0 1.392461 1.135884 -1.161880 13 1 0 2.058904 1.149775 0.513874 14 6 0 1.222541 -0.757038 -0.117740 15 1 0 1.399564 -1.127643 -1.161645 16 1 0 2.065877 -1.137112 0.514185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125011 0.000000 3 H 1.119032 1.809053 0.000000 4 C 1.489040 2.140105 2.166538 0.000000 5 H 2.233374 2.917721 2.431052 1.095925 0.000000 6 C 2.413607 2.777203 3.357100 1.340973 2.157615 7 H 3.452424 3.811953 4.306114 2.157622 2.575942 8 C 2.690713 2.748056 3.800985 2.413569 3.452390 9 H 3.800980 3.837930 4.903993 3.357067 4.306087 10 H 2.748108 2.336299 3.837972 2.777250 3.812019 11 C 2.532537 2.875842 3.494177 2.841193 3.868572 12 H 3.279557 3.850027 4.127262 3.298434 4.182641 13 H 3.293854 3.362636 4.210986 3.843484 4.902919 14 C 1.523206 2.171645 2.179060 2.456140 3.323746 15 H 2.159992 3.087859 2.436095 2.801006 3.415474 16 H 2.167046 2.442151 2.552945 3.421411 4.260073 6 7 8 9 10 6 C 0.000000 7 H 1.095923 0.000000 8 C 1.489036 2.233389 0.000000 9 H 2.166538 2.431088 1.119032 0.000000 10 H 2.140115 2.917711 1.125007 1.809052 0.000000 11 C 2.456122 3.323768 1.523219 2.179053 2.171672 12 H 2.800888 3.415417 2.159975 2.436083 3.087867 13 H 3.421399 4.260071 2.167042 2.552868 2.442212 14 C 2.841343 3.868749 2.532624 3.494234 2.875911 15 H 3.298731 4.183006 3.279730 4.127410 3.850154 16 H 3.843564 4.903024 3.293851 4.210952 3.362579 11 12 13 14 15 11 C 0.000000 12 H 1.121797 0.000000 13 H 1.120267 1.803466 0.000000 14 C 1.521451 2.168468 2.175861 0.000000 15 H 2.168484 2.263538 2.903227 1.121795 0.000000 16 H 2.175875 2.903307 2.286898 1.120268 1.803460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545499 4.6837313 2.7361725 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9105951994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.876127403242E-02 A.U. after 10 cycles Convg = 0.5094D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284298 -0.002617210 -0.003377779 2 1 -0.000031512 -0.000863217 -0.000359976 3 1 0.000096699 0.000063490 -0.000854832 4 6 -0.001081324 -0.000132895 0.001661375 5 1 -0.000227480 0.000236438 0.000734681 6 6 -0.001072302 0.000118674 0.001658788 7 1 -0.000224913 -0.000237643 0.000733865 8 6 0.000275177 0.002614481 -0.003378637 9 1 0.000096480 -0.000062621 -0.000854127 10 1 -0.000035876 0.000861621 -0.000359659 11 6 0.000673803 -0.000060329 0.001634984 12 1 0.000403197 -0.000081759 0.000219706 13 1 -0.000110107 -0.000046447 0.000342241 14 6 0.000663558 0.000075711 0.001637346 15 1 0.000401545 0.000085261 0.000219721 16 1 -0.000111242 0.000046444 0.000342303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378637 RMS 0.001080247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24689 NET REACTION COORDINATE UP TO THIS POINT = 4.47546 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086469 -1.354725 0.377129 2 1 0 -0.170458 -1.204173 1.488982 3 1 0 -0.099492 -2.457649 0.185742 4 6 0 -1.229416 -0.674024 -0.289905 5 1 0 -2.007397 -1.290340 -0.755005 6 6 0 -1.233528 0.666514 -0.289927 7 1 0 -2.015283 1.278035 -0.755027 8 6 0 -0.094721 1.354213 0.377008 9 1 0 -0.114447 2.457017 0.185504 10 1 0 -0.177742 1.203271 1.488878 11 6 0 1.220569 0.764118 -0.112059 12 1 0 1.411292 1.133487 -1.154241 13 1 0 2.054847 1.147989 0.530144 14 6 0 1.225238 -0.756702 -0.111917 15 1 0 1.418343 -1.125096 -1.154004 16 1 0 2.061781 -1.135330 0.530454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125139 0.000000 3 H 1.119482 1.809605 0.000000 4 C 1.488159 2.137028 2.164321 0.000000 5 H 2.230659 2.901249 2.426462 1.096092 0.000000 6 C 2.417874 2.791792 3.357483 1.340544 2.155098 7 H 3.454494 3.821035 4.302399 2.155101 2.568387 8 C 2.708951 2.790621 3.816661 2.417861 3.454482 9 H 3.816658 3.886709 4.914689 3.357467 4.302383 10 H 2.790638 2.407455 3.886724 2.791831 3.821092 11 C 2.537153 2.893520 3.494428 2.846455 3.879941 12 H 3.283227 3.866939 4.119985 3.314741 4.209722 13 H 3.297305 3.376984 4.214311 3.844294 4.909061 14 C 1.522292 2.170501 2.176403 2.462487 3.338901 15 H 2.159064 3.084788 2.423725 2.821482 3.452854 16 H 2.164860 2.430310 2.557040 3.423123 4.270204 6 7 8 9 10 6 C 0.000000 7 H 1.096091 0.000000 8 C 1.488158 2.230664 0.000000 9 H 2.164319 2.426473 1.119482 0.000000 10 H 2.137039 2.901250 1.125136 1.809605 0.000000 11 C 2.462469 3.338900 1.522297 2.176400 2.170514 12 H 2.821379 3.452779 2.159055 2.423743 3.084798 13 H 3.423119 4.270191 2.164861 2.556984 2.430367 14 C 2.846535 3.880041 2.537184 3.494453 2.893509 15 H 3.314954 4.209989 3.283342 4.120104 3.866990 16 H 3.844311 4.909098 3.297252 4.214251 3.376847 11 12 13 14 15 11 C 0.000000 12 H 1.122030 0.000000 13 H 1.120626 1.803199 0.000000 14 C 1.520827 2.166534 2.174475 0.000000 15 H 2.166539 2.258594 2.899726 1.122029 0.000000 16 H 2.174480 2.899804 2.283329 1.120626 1.803196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7436528 4.6808104 2.7165202 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8045479985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.942699193999E-02 A.U. after 10 cycles Convg = 0.5006D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184125 -0.002022450 -0.002644593 2 1 -0.000000169 -0.000710305 -0.000354173 3 1 0.000057265 0.000130997 -0.000671271 4 6 -0.000843097 -0.000071021 0.001499956 5 1 -0.000183812 0.000133029 0.000465486 6 6 -0.000839090 0.000063019 0.001497248 7 1 -0.000182583 -0.000133940 0.000464675 8 6 0.000174152 0.002021434 -0.002644982 9 1 0.000057808 -0.000130221 -0.000670834 10 1 -0.000004343 0.000709462 -0.000353786 11 6 0.000576397 0.000014211 0.001223952 12 1 0.000334956 -0.000055580 0.000213998 13 1 -0.000118807 -0.000045852 0.000267964 14 6 0.000572489 -0.000006204 0.001224543 15 1 0.000334129 0.000058053 0.000213909 16 1 -0.000119420 0.000045368 0.000267909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644982 RMS 0.000854364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 4.72488 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085481 -1.363714 0.364484 2 1 0 -0.171101 -1.241030 1.479726 3 1 0 -0.096377 -2.462058 0.145934 4 6 0 -1.233174 -0.673812 -0.282768 5 1 0 -2.022851 -1.286755 -0.733215 6 6 0 -1.237271 0.666272 -0.282801 7 1 0 -2.030684 1.274355 -0.733269 8 6 0 -0.093782 1.363202 0.364362 9 1 0 -0.111368 2.461440 0.145719 10 1 0 -0.178604 1.240092 1.479617 11 6 0 1.223233 0.763880 -0.106327 12 1 0 1.430531 1.131475 -1.146161 13 1 0 2.050260 1.146080 0.546755 14 6 0 1.227888 -0.756433 -0.106185 15 1 0 1.437550 -1.122947 -1.145925 16 1 0 2.057169 -1.133441 0.547060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125232 0.000000 3 H 1.119930 1.809833 0.000000 4 C 1.487313 2.134507 2.161924 0.000000 5 H 2.228064 2.885858 2.421888 1.096445 0.000000 6 C 2.422074 2.807316 3.357366 1.340091 2.152748 7 H 3.456629 3.831783 4.298294 2.152749 2.561122 8 C 2.726928 2.834085 3.831492 2.422069 3.456625 9 H 3.831492 3.935915 4.923521 3.357359 4.298286 10 H 2.834078 2.481133 3.935910 2.807338 3.831818 11 C 2.541860 2.911940 3.494522 2.851670 3.890392 12 H 3.287294 3.884493 4.112716 3.331641 4.236060 13 H 3.300558 3.391633 4.217508 3.844614 4.913985 14 C 1.521597 2.169590 2.174028 2.468772 3.352867 15 H 2.158454 3.081517 2.411442 2.842451 3.488773 16 H 2.162709 2.417981 2.562009 3.424359 4.278922 6 7 8 9 10 6 C 0.000000 7 H 1.096444 0.000000 8 C 1.487313 2.228066 0.000000 9 H 2.161924 2.421892 1.119929 0.000000 10 H 2.134517 2.885868 1.125231 1.809833 0.000000 11 C 2.468754 3.352852 1.521599 2.174028 2.169595 12 H 2.842352 3.488682 2.158450 2.411475 3.081529 13 H 3.424360 4.278904 2.162712 2.561960 2.418038 14 C 2.851718 3.890454 2.541865 3.494535 2.911890 15 H 3.331809 4.236270 3.287382 4.112824 3.884505 16 H 3.844603 4.913987 3.300484 4.217440 3.391461 11 12 13 14 15 11 C 0.000000 12 H 1.122208 0.000000 13 H 1.120968 1.802843 0.000000 14 C 1.520321 2.164904 2.173059 0.000000 15 H 2.164905 2.254433 2.896389 1.122208 0.000000 16 H 2.173060 2.896465 2.279531 1.120968 1.802841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7320063 4.6778097 2.6973338 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6973003516 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.994831221524E-02 A.U. after 10 cycles Convg = 0.4787D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127715 -0.001555828 -0.002003725 2 1 0.000007622 -0.000568144 -0.000346741 3 1 0.000040444 0.000177850 -0.000505810 4 6 -0.000591426 -0.000071672 0.001192449 5 1 -0.000117801 0.000099169 0.000348731 6 6 -0.000590097 0.000067155 0.001190587 7 1 -0.000117111 -0.000099711 0.000348210 8 6 0.000118879 0.001555604 -0.002004002 9 1 0.000041451 -0.000177254 -0.000505615 10 1 0.000004097 0.000567761 -0.000346436 11 6 0.000400653 0.000035139 0.000933674 12 1 0.000247521 -0.000046548 0.000189540 13 1 -0.000109049 -0.000039673 0.000193115 14 6 0.000399443 -0.000031154 0.000933559 15 1 0.000247029 0.000048241 0.000189438 16 1 -0.000109370 0.000039066 0.000193026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004002 RMS 0.000654603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 4.97438 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084523 -1.372650 0.351862 2 1 0 -0.171652 -1.278891 1.469865 3 1 0 -0.093396 -2.465609 0.105701 4 6 0 -1.236659 -0.673599 -0.275527 5 1 0 -2.037284 -1.283261 -0.711810 6 6 0 -1.240747 0.666035 -0.275570 7 1 0 -2.045078 1.270773 -0.711888 8 6 0 -0.092876 1.372140 0.351740 9 1 0 -0.108413 2.465006 0.105499 10 1 0 -0.179389 1.277931 1.469751 11 6 0 1.225641 0.763660 -0.100598 12 1 0 1.449260 1.129462 -1.137872 13 1 0 2.045383 1.144194 0.563092 14 6 0 1.230290 -0.756193 -0.100458 15 1 0 1.456254 -1.120809 -1.137640 16 1 0 2.052276 -1.131582 0.563388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125305 0.000000 3 H 1.120373 1.809797 0.000000 4 C 1.486508 2.132372 2.159557 0.000000 5 H 2.225458 2.870593 2.417637 1.096828 0.000000 6 C 2.426265 2.823516 3.356930 1.339640 2.150473 7 H 3.458761 3.843248 4.293958 2.150473 2.554046 8 C 2.744802 2.878258 3.845628 2.426262 3.458759 9 H 3.845630 3.985255 4.930639 3.356927 4.293954 10 H 2.878238 2.556833 3.985238 2.823523 3.843265 11 C 2.546580 2.931006 3.494367 2.856437 3.900018 12 H 3.291255 3.902283 4.104973 3.347959 4.261308 13 H 3.303879 3.407172 4.220695 3.844405 4.917935 14 C 1.520968 2.169001 2.171808 2.474532 3.365797 15 H 2.157785 3.078011 2.399125 2.862694 3.523142 16 H 2.160732 2.406087 2.567687 3.424999 4.286447 6 7 8 9 10 6 C 0.000000 7 H 1.096827 0.000000 8 C 1.486509 2.225460 0.000000 9 H 2.159558 2.417641 1.120372 0.000000 10 H 2.132380 2.870609 1.125304 1.809798 0.000000 11 C 2.474513 3.365775 1.520968 2.171809 2.169005 12 H 2.862598 3.523043 2.157781 2.399166 3.078025 13 H 3.425002 4.286429 2.160736 2.567640 2.406144 14 C 2.856470 3.900061 2.546576 3.494377 2.930940 15 H 3.348103 4.261486 3.291330 4.105077 3.902278 16 H 3.844383 4.917921 3.303800 4.220626 3.406989 11 12 13 14 15 11 C 0.000000 12 H 1.122387 0.000000 13 H 1.121280 1.802459 0.000000 14 C 1.519861 2.163301 2.171669 0.000000 15 H 2.163299 2.250282 2.893061 1.122387 0.000000 16 H 2.171669 2.893136 2.275786 1.121280 1.802458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7194795 4.6758653 2.6789419 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5930275734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.103432195044E-01 A.U. after 10 cycles Convg = 0.4743D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.32D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=3.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080744 -0.001173475 -0.001455993 2 1 0.000011991 -0.000438388 -0.000338283 3 1 0.000027468 0.000211102 -0.000360103 4 6 -0.000386477 -0.000081097 0.000903947 5 1 -0.000058928 0.000080766 0.000264696 6 6 -0.000386371 0.000078456 0.000903015 7 1 -0.000058463 -0.000081009 0.000264431 8 6 0.000073740 0.001173533 -0.001456233 9 1 0.000028741 -0.000210724 -0.000360045 10 1 0.000009243 0.000438275 -0.000338104 11 6 0.000251919 0.000050459 0.000694439 12 1 0.000171645 -0.000039297 0.000161114 13 1 -0.000094041 -0.000031961 0.000131003 14 6 0.000251715 -0.000048442 0.000694168 15 1 0.000171299 0.000040426 0.000161019 16 1 -0.000094225 0.000031376 0.000130928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456233 RMS 0.000486001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.22389 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083593 -1.381547 0.339266 2 1 0 -0.172162 -1.317601 1.459316 3 1 0 -0.090539 -2.468297 0.065145 4 6 0 -1.239841 -0.673388 -0.268213 5 1 0 -2.050835 -1.279825 -0.690587 6 6 0 -1.243925 0.665805 -0.268263 7 1 0 -2.058602 1.267256 -0.690678 8 6 0 -0.092001 1.381041 0.339142 9 1 0 -0.105574 2.467709 0.064948 10 1 0 -0.180138 1.316629 1.459199 11 6 0 1.227780 0.763465 -0.094855 12 1 0 1.467391 1.127399 -1.129417 13 1 0 2.040262 1.142359 0.579105 14 6 0 1.232425 -0.755982 -0.094717 15 1 0 1.474364 -1.118628 -1.129190 16 1 0 2.047142 -1.129779 0.579392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125365 0.000000 3 H 1.120810 1.809551 0.000000 4 C 1.485742 2.130565 2.157248 0.000000 5 H 2.222833 2.855333 2.413785 1.097213 0.000000 6 C 2.430455 2.840264 3.356196 1.339200 2.148241 7 H 3.460867 3.855206 4.289393 2.148242 2.547093 8 C 2.762600 2.922991 3.859077 2.430452 3.460864 9 H 3.859081 4.034509 4.936028 3.356195 4.289392 10 H 2.922965 2.634242 4.034486 2.840262 3.855212 11 C 2.551321 2.950613 3.493973 2.860726 3.908868 12 H 3.295056 3.920165 4.096725 3.363572 4.285466 13 H 3.307323 3.423594 4.223897 3.843691 4.920993 14 C 1.520387 2.168709 2.169750 2.479722 3.377762 15 H 2.157017 3.074248 2.386831 2.882088 3.556036 16 H 2.158953 2.394755 2.574055 3.425052 4.292875 6 7 8 9 10 6 C 0.000000 7 H 1.097213 0.000000 8 C 1.485742 2.222835 0.000000 9 H 2.157250 2.413788 1.120810 0.000000 10 H 2.130572 2.855352 1.125364 1.809552 0.000000 11 C 2.479704 3.377738 1.520387 2.169751 2.168711 12 H 2.881994 3.555936 2.157013 2.386873 3.074263 13 H 3.425057 4.292858 2.158957 2.574009 2.394809 14 C 2.860752 3.908902 2.551314 3.493983 2.950543 15 H 3.363702 4.285625 3.295124 4.096826 3.920154 16 H 3.843665 4.920974 3.307245 4.223832 3.423412 11 12 13 14 15 11 C 0.000000 12 H 1.122578 0.000000 13 H 1.121566 1.802069 0.000000 14 C 1.519453 2.161698 2.170331 0.000000 15 H 2.161695 2.246038 2.889736 1.122578 0.000000 16 H 2.170330 2.889808 2.272149 1.121566 1.802068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7060941 4.6750895 2.6613426 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4921465641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.106302708789E-01 A.U. after 10 cycles Convg = 0.4481D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042336 -0.000847218 -0.000993851 2 1 0.000015810 -0.000319500 -0.000329816 3 1 0.000016831 0.000235971 -0.000232351 4 6 -0.000231289 -0.000090542 0.000653404 5 1 -0.000012569 0.000066433 0.000195701 6 6 -0.000231656 0.000089033 0.000653032 7 1 -0.000012205 -0.000066444 0.000195594 8 6 0.000037212 0.000847297 -0.000994034 9 1 0.000018271 -0.000235778 -0.000232340 10 1 0.000013816 0.000319527 -0.000329747 11 6 0.000141107 0.000062427 0.000491426 12 1 0.000110271 -0.000032569 0.000135310 13 1 -0.000079550 -0.000025378 0.000080641 14 6 0.000141273 -0.000061405 0.000491208 15 1 0.000110012 0.000033280 0.000135227 16 1 -0.000079670 0.000024865 0.000080596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994034 RMS 0.000345789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.47340 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082689 -1.390340 0.326663 2 1 0 -0.172610 -1.356872 1.447983 3 1 0 -0.087812 -2.470049 0.024376 4 6 0 -1.242773 -0.673182 -0.260825 5 1 0 -2.063640 -1.276464 -0.669419 6 6 0 -1.246854 0.665581 -0.260877 7 1 0 -2.071382 1.263817 -0.669517 8 6 0 -0.091151 1.389838 0.326538 9 1 0 -0.102859 2.469475 0.024180 10 1 0 -0.180829 1.355894 1.447862 11 6 0 1.229697 0.763292 -0.089090 12 1 0 1.485058 1.125311 -1.120770 13 1 0 2.034887 1.140571 0.594895 14 6 0 1.234339 -0.755797 -0.088954 15 1 0 1.492010 -1.116428 -1.120546 16 1 0 2.041755 -1.128025 0.595173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125418 0.000000 3 H 1.121238 1.809146 0.000000 4 C 1.485009 2.129015 2.154995 0.000000 5 H 2.220206 2.840044 2.410372 1.097598 0.000000 6 C 2.434604 2.857363 3.355134 1.338770 2.146063 7 H 3.462922 3.867448 4.284600 2.146064 2.540293 8 C 2.780191 2.967944 3.871697 2.434601 3.462919 9 H 3.871702 4.083260 4.939547 3.355134 4.284601 10 H 2.967916 2.712779 4.083235 2.857357 3.867450 11 C 2.556040 2.970548 3.493308 2.864622 3.917073 12 H 3.298696 3.937968 4.088018 3.378631 4.308770 13 H 3.310829 3.440643 4.227046 3.842526 4.923258 14 C 1.519851 2.168634 2.167853 2.484441 3.388908 15 H 2.156182 3.070198 2.374653 2.900797 3.587726 16 H 2.157352 2.383919 2.581064 3.424578 4.298313 6 7 8 9 10 6 C 0.000000 7 H 1.097597 0.000000 8 C 1.485009 2.220208 0.000000 9 H 2.154998 2.410376 1.121238 0.000000 10 H 2.129021 2.840064 1.125417 1.809147 0.000000 11 C 2.484424 3.388886 1.519850 2.167855 2.168636 12 H 2.900708 3.587629 2.156179 2.374693 3.070215 13 H 3.424585 4.298299 2.157356 2.581018 2.383970 14 C 2.864645 3.917102 2.556033 3.493318 2.970479 15 H 3.378752 4.308916 3.298760 4.088117 3.937955 16 H 3.842498 4.923236 3.310753 4.226986 3.440467 11 12 13 14 15 11 C 0.000000 12 H 1.122778 0.000000 13 H 1.121831 1.801680 0.000000 14 C 1.519096 2.160109 2.169040 0.000000 15 H 2.160106 2.241750 2.886433 1.122778 0.000000 16 H 2.169040 2.886502 2.268607 1.121831 1.801679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6921893 4.6752265 2.6444986 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3948569711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.108255009293E-01 A.U. after 10 cycles Convg = 0.4621D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011355 -0.000567445 -0.000605007 2 1 0.000019054 -0.000211092 -0.000319535 3 1 0.000008150 0.000252948 -0.000120931 4 6 -0.000117037 -0.000098937 0.000436741 5 1 0.000023508 0.000054715 0.000138364 6 6 -0.000117589 0.000098193 0.000436617 7 1 0.000023816 -0.000054538 0.000138328 8 6 0.000007922 0.000567438 -0.000605113 9 1 0.000009695 -0.000252877 -0.000120921 10 1 0.000017743 0.000211177 -0.000319529 11 6 0.000062478 0.000071493 0.000318101 12 1 0.000060906 -0.000026527 0.000113229 13 1 -0.000066722 -0.000020128 0.000039261 14 6 0.000062817 -0.000071034 0.000317986 15 1 0.000060714 0.000026915 0.000113164 16 1 -0.000066808 0.000019698 0.000039246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605113 RMS 0.000231345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 5.72292 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081803 -1.398940 0.314010 2 1 0 -0.172975 -1.396380 1.435780 3 1 0 -0.085217 -2.470787 -0.016498 4 6 0 -1.245526 -0.672982 -0.253357 5 1 0 -2.075838 -1.273209 -0.648154 6 6 0 -1.249605 0.665364 -0.253410 7 1 0 -2.083559 1.260489 -0.648255 8 6 0 -0.090317 1.398442 0.313883 9 1 0 -0.100270 2.470226 -0.016695 10 1 0 -0.181437 1.395397 1.435656 11 6 0 1.231454 0.763141 -0.083295 12 1 0 1.502437 1.123238 -1.111880 13 1 0 2.029233 1.138822 0.610588 14 6 0 1.236094 -0.755633 -0.083162 15 1 0 1.509372 -1.114245 -1.111658 16 1 0 2.036089 -1.126311 0.610860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125472 0.000000 3 H 1.121652 1.808636 0.000000 4 C 1.484308 2.127640 2.152794 0.000000 5 H 2.217599 2.824684 2.407437 1.097978 0.000000 6 C 2.438663 2.874593 3.353710 1.338352 2.143956 7 H 3.464901 3.879753 4.279592 2.143957 2.533709 8 C 2.797394 3.012725 3.883312 2.438660 3.464899 9 H 3.883317 4.131055 4.941037 3.353711 4.279593 10 H 3.012696 2.791790 4.131028 2.874585 3.879752 11 C 2.560681 2.990575 3.492331 2.868239 3.924788 12 H 3.302175 3.955509 4.078913 3.393342 4.331518 13 H 3.314312 3.458021 4.230061 3.840973 4.924827 14 C 1.519355 2.168690 2.166116 2.488822 3.399411 15 H 2.155323 3.065833 2.362689 2.919051 3.618540 16 H 2.155902 2.373478 2.588655 3.423650 4.302864 6 7 8 9 10 6 C 0.000000 7 H 1.097978 0.000000 8 C 1.484309 2.217601 0.000000 9 H 2.152797 2.407441 1.121652 0.000000 10 H 2.127646 2.824704 1.125472 1.808637 0.000000 11 C 2.488805 3.399389 1.519354 2.166117 2.168692 12 H 2.918964 3.618446 2.155320 2.362726 3.065851 13 H 3.423657 4.302853 2.155905 2.588610 2.373527 14 C 2.868260 3.924815 2.560674 3.492342 2.990508 15 H 3.393457 4.331657 3.302237 4.079010 3.955496 16 H 3.840944 4.924803 3.314238 4.230004 3.457850 11 12 13 14 15 11 C 0.000000 12 H 1.122982 0.000000 13 H 1.122079 1.801291 0.000000 14 C 1.518781 2.158555 2.167791 0.000000 15 H 2.158552 2.237494 2.883175 1.122982 0.000000 16 H 2.167791 2.883243 2.265143 1.122079 1.801290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6781920 4.6759164 2.6283685 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3013074187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109424027045E-01 A.U. after 10 cycles Convg = 0.3991D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013890 -0.000331540 -0.000275168 2 1 0.000021588 -0.000113799 -0.000306242 3 1 0.000001121 0.000262549 -0.000024085 4 6 -0.000031663 -0.000106377 0.000248068 5 1 0.000052409 0.000045444 0.000089956 6 6 -0.000032297 0.000106183 0.000248029 7 1 0.000052671 -0.000045107 0.000089947 8 6 -0.000015892 0.000331416 -0.000275202 9 1 0.000002725 -0.000262533 -0.000024067 10 1 0.000020882 0.000113905 -0.000306245 11 6 0.000006240 0.000078355 0.000168771 12 1 0.000020337 -0.000021365 0.000094457 13 1 -0.000055521 -0.000016020 0.000004294 14 6 0.000006689 -0.000078276 0.000168765 15 1 0.000020198 0.000021495 0.000094424 16 1 -0.000055597 0.000015670 0.000004298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331540 RMS 0.000143917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 5.97244 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080930 -1.407277 0.301270 2 1 0 -0.173242 -1.435863 1.422649 3 1 0 -0.082759 -2.470456 -0.057404 4 6 0 -1.248156 -0.672786 -0.245802 5 1 0 -2.087530 -1.270084 -0.626673 6 6 0 -1.252234 0.665153 -0.245856 7 1 0 -2.095231 1.257295 -0.626773 8 6 0 -0.089495 1.406783 0.301145 9 1 0 -0.097810 2.469907 -0.057595 10 1 0 -0.181942 1.434871 1.422524 11 6 0 1.233098 0.763006 -0.077467 12 1 0 1.519664 1.121209 -1.102706 13 1 0 2.023274 1.137108 0.626276 14 6 0 1.237737 -0.755488 -0.077330 15 1 0 1.526594 -1.112114 -1.102476 16 1 0 2.030116 -1.124627 0.626558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125535 0.000000 3 H 1.122051 1.808072 0.000000 4 C 1.483639 2.126372 2.150642 0.000000 5 H 2.215027 2.809217 2.405008 1.098351 0.000000 6 C 2.442595 2.891781 3.351899 1.337945 2.141934 7 H 3.466788 3.891950 4.274383 2.141935 2.527391 8 C 2.814073 3.057028 3.893787 2.442591 3.466785 9 H 3.893794 4.177541 4.940386 3.351900 4.274385 10 H 3.056996 2.870747 4.177512 2.891772 3.891948 11 C 2.565198 3.010508 3.491011 2.871664 3.932130 12 H 3.305495 3.972652 4.069456 3.407863 4.353933 13 H 3.317710 3.475496 4.232884 3.839074 4.925765 14 C 1.518898 2.168803 2.164537 2.492968 3.409396 15 H 2.154473 3.061128 2.351018 2.937029 3.648730 16 H 2.154581 2.363347 2.596786 3.422315 4.306594 6 7 8 9 10 6 C 0.000000 7 H 1.098351 0.000000 8 C 1.483639 2.215029 0.000000 9 H 2.150645 2.405012 1.122050 0.000000 10 H 2.126378 2.809240 1.125534 1.808073 0.000000 11 C 2.492950 3.409374 1.518897 2.164538 2.168805 12 H 2.936937 3.648630 2.154470 2.351057 3.061149 13 H 3.422325 4.306584 2.154583 2.596735 2.363399 14 C 2.871685 3.932157 2.565190 3.491024 3.010436 15 H 3.407985 4.354080 3.305561 4.069563 3.972638 16 H 3.839041 4.925737 3.317632 4.232826 3.475312 11 12 13 14 15 11 C 0.000000 12 H 1.123185 0.000000 13 H 1.122313 1.800903 0.000000 14 C 1.518501 2.157051 2.166575 0.000000 15 H 2.157048 2.233334 2.879978 1.123185 0.000000 16 H 2.166575 2.880051 2.261746 1.122313 1.800902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768758 4.6644327 2.6129223 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2116083382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109922100569E-01 A.U. after 10 cycles Convg = 0.4075D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034780 -0.000136598 0.000008318 2 1 0.000023428 -0.000027877 -0.000290132 3 1 -0.000004515 0.000266070 0.000060217 4 6 0.000034280 -0.000112974 0.000082319 5 1 0.000076043 0.000038248 0.000048141 6 6 0.000033579 0.000113182 0.000082307 7 1 0.000076273 -0.000037780 0.000048146 8 6 -0.000035630 0.000136335 0.000008321 9 1 -0.000002897 -0.000266005 0.000060218 10 1 0.000023244 0.000027993 -0.000290040 11 6 -0.000035247 0.000083577 0.000038828 12 1 -0.000013877 -0.000017092 0.000078169 13 1 -0.000045530 -0.000012787 -0.000025982 14 6 -0.000034715 -0.000083851 0.000038931 15 1 -0.000013992 0.000017029 0.000078248 16 1 -0.000045665 0.000012530 -0.000026010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290132 RMS 0.000097758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24957 NET REACTION COORDINATE UP TO THIS POINT = 6.22201 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000782 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111656 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22201 2 -0.12260 -5.97244 3 -0.12248 -5.72292 4 -0.12229 -5.47340 5 -0.12200 -5.22389 6 -0.12160 -4.97438 7 -0.12108 -4.72488 8 -0.12041 -4.47546 9 -0.11955 -4.22857 10 -0.11808 -3.98999 11 -0.11479 -3.74188 12 -0.10945 -3.49258 13 -0.10237 -3.24313 14 -0.09397 -2.99364 15 -0.08466 -2.74415 16 -0.07479 -2.49467 17 -0.06466 -2.24518 18 -0.05452 -1.99570 19 -0.04456 -1.74623 20 -0.03496 -1.49677 21 -0.02589 -1.24732 22 -0.01760 -0.99787 23 -0.01039 -0.74842 24 -0.00473 -0.49896 25 -0.00116 -0.24951 26 0.00000 0.00000 27 -0.00095 0.24941 28 -0.00328 0.49880 29 -0.00626 0.74818 30 -0.00941 0.99755 31 -0.01246 1.24694 32 -0.01526 1.49636 33 -0.01777 1.74580 34 -0.01996 1.99526 35 -0.02186 2.24474 36 -0.02348 2.49423 37 -0.02485 2.74371 38 -0.02600 2.99318 39 -0.02697 3.24263 40 -0.02778 3.49205 41 -0.02846 3.74144 42 -0.02904 3.99083 43 -0.02955 4.24021 44 -0.02999 4.48961 45 -0.03039 4.73902 46 -0.03075 4.98846 47 -0.03108 5.23791 48 -0.03139 5.48737 49 -0.03168 5.73684 50 -0.03195 5.98631 51 -0.03221 6.23579 52 -0.03246 6.48528 53 -0.03269 6.73476 54 -0.03291 6.98424 55 -0.03313 7.23372 56 -0.03334 7.48320 57 -0.03353 7.73267 58 -0.03373 7.98214 59 -0.03391 8.23161 60 -0.03410 8.48107 61 -0.03427 8.73054 62 -0.03445 8.98002 63 -0.03462 9.22950 64 -0.03479 9.47898 65 -0.03495 9.72846 66 -0.03510 9.97792 67 -0.03525 10.22736 68 -0.03539 10.47679 69 -0.03553 10.72622 70 -0.03565 10.97567 71 -0.03578 11.22513 72 -0.03589 11.47460 73 -0.03600 11.72407 74 -0.03611 11.97355 75 -0.03621 12.22302 76 -0.03630 12.47248 77 -0.03639 12.72195 78 -0.03648 12.97140 79 -0.03656 13.22085 80 -0.03664 13.47030 81 -0.03671 13.71974 82 -0.03678 13.96909 83 -0.03684 14.21851 84 -0.03690 14.46761 85 -0.03695 14.71700 86 -0.03699 14.96567 87 -0.03703 15.21365 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 95 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080930 -1.407277 0.301270 2 1 0 -0.173242 -1.435863 1.422649 3 1 0 -0.082759 -2.470456 -0.057404 4 6 0 -1.248156 -0.672786 -0.245802 5 1 0 -2.087530 -1.270084 -0.626673 6 6 0 -1.252234 0.665153 -0.245856 7 1 0 -2.095231 1.257295 -0.626773 8 6 0 -0.089495 1.406783 0.301145 9 1 0 -0.097810 2.469907 -0.057595 10 1 0 -0.181942 1.434871 1.422524 11 6 0 1.233098 0.763006 -0.077467 12 1 0 1.519664 1.121209 -1.102706 13 1 0 2.023274 1.137108 0.626276 14 6 0 1.237737 -0.755488 -0.077330 15 1 0 1.526594 -1.112114 -1.102476 16 1 0 2.030116 -1.124627 0.626558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125535 0.000000 3 H 1.122051 1.808072 0.000000 4 C 1.483639 2.126372 2.150642 0.000000 5 H 2.215027 2.809217 2.405008 1.098351 0.000000 6 C 2.442595 2.891781 3.351899 1.337945 2.141934 7 H 3.466788 3.891950 4.274383 2.141935 2.527391 8 C 2.814073 3.057028 3.893787 2.442591 3.466785 9 H 3.893794 4.177541 4.940386 3.351900 4.274385 10 H 3.056996 2.870747 4.177512 2.891772 3.891948 11 C 2.565198 3.010508 3.491011 2.871664 3.932130 12 H 3.305495 3.972652 4.069456 3.407863 4.353933 13 H 3.317710 3.475496 4.232884 3.839074 4.925765 14 C 1.518898 2.168803 2.164537 2.492968 3.409396 15 H 2.154473 3.061128 2.351018 2.937029 3.648730 16 H 2.154581 2.363347 2.596786 3.422315 4.306594 6 7 8 9 10 6 C 0.000000 7 H 1.098351 0.000000 8 C 1.483639 2.215029 0.000000 9 H 2.150645 2.405012 1.122050 0.000000 10 H 2.126378 2.809240 1.125534 1.808073 0.000000 11 C 2.492950 3.409374 1.518897 2.164538 2.168805 12 H 2.936937 3.648630 2.154470 2.351057 3.061149 13 H 3.422325 4.306584 2.154583 2.596735 2.363399 14 C 2.871685 3.932157 2.565190 3.491024 3.010436 15 H 3.407985 4.354080 3.305561 4.069563 3.972638 16 H 3.839041 4.925737 3.317632 4.232826 3.475312 11 12 13 14 15 11 C 0.000000 12 H 1.123185 0.000000 13 H 1.122313 1.800903 0.000000 14 C 1.518501 2.157051 2.166575 0.000000 15 H 2.157048 2.233334 2.879978 1.123185 0.000000 16 H 2.166575 2.880051 2.261746 1.122313 1.800902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768758 4.6644327 2.6129223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42141 -1.15783 -1.15354 -0.88313 -0.83613 Alpha occ. eigenvalues -- -0.64905 -0.62437 -0.60059 -0.53206 -0.50179 Alpha occ. eigenvalues -- -0.50076 -0.47877 -0.47295 -0.42306 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35163 Alpha virt. eigenvalues -- 0.04863 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15969 0.16479 0.16616 0.17335 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18471 0.18957 0.19431 0.19505 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129421 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913165 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.917465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167281 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875952 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167282 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.875951 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129421 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149948 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924561 0.000000 0.000000 0.000000 14 C 0.000000 4.149948 0.000000 0.000000 15 H 0.000000 0.000000 0.922209 0.000000 16 H 0.000000 0.000000 0.000000 0.924561 Mulliken atomic charges: 1 1 C -0.129421 2 H 0.086835 3 H 0.082535 4 C -0.167281 5 H 0.124048 6 C -0.167282 7 H 0.124049 8 C -0.129421 9 H 0.082536 10 H 0.086836 11 C -0.149948 12 H 0.077792 13 H 0.075439 14 C -0.149948 15 H 0.077791 16 H 0.075439 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039950 4 C -0.043233 6 C -0.043233 8 C 0.039950 11 C 0.003283 14 C 0.003282 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015034 2 H 0.020126 3 H 0.024768 4 C -0.129212 5 H 0.097292 6 C -0.129216 7 H 0.097293 8 C -0.015033 9 H 0.024768 10 H 0.020127 11 C -0.023370 12 H 0.014413 13 H 0.011019 14 C -0.023369 15 H 0.014413 16 H 0.011018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029860 2 H 0.000000 3 H 0.000000 4 C -0.031921 5 H 0.000000 6 C -0.031923 7 H 0.000000 8 C 0.029863 9 H 0.000000 10 H 0.000000 11 C 0.002062 12 H 0.000000 13 H 0.000000 14 C 0.002061 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2040 Y= 0.0006 Z= 0.1330 Tot= 0.2435 N-N= 1.452116083382D+02 E-N=-2.459969398693D+02 KE=-2.164041635238D+01 Exact polarizability: 43.677 -0.060 63.462 4.363 0.012 37.290 Approx polarizability: 26.958 -0.051 43.770 2.902 0.008 24.593 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034780 -0.000136598 0.000008318 2 1 0.000023428 -0.000027877 -0.000290132 3 1 -0.000004515 0.000266070 0.000060217 4 6 0.000034280 -0.000112974 0.000082319 5 1 0.000076043 0.000038248 0.000048141 6 6 0.000033579 0.000113182 0.000082307 7 1 0.000076273 -0.000037780 0.000048146 8 6 -0.000035630 0.000136335 0.000008321 9 1 -0.000002897 -0.000266005 0.000060218 10 1 0.000023244 0.000027993 -0.000290040 11 6 -0.000035247 0.000083577 0.000038828 12 1 -0.000013877 -0.000017092 0.000078169 13 1 -0.000045530 -0.000012787 -0.000025982 14 6 -0.000034715 -0.000083851 0.000038931 15 1 -0.000013992 0.000017029 0.000078248 16 1 -0.000045665 0.000012530 -0.000026010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290132 RMS 0.000097758 This type of calculation cannot be archived. ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 14:39:43 2013.