Entering Link 1 = C:\G09W\l1.exe PID= 1516. 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 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\CHAIR TS IRC.chk ------------------------------------------------------- # irc=(maxpoints=60,calcall) hf/3-21g geom=connectivity ------------------------------------------------------- 1/10=4,18=10,38=1,42=60,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=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=4,18=10,42=60,44=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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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=4,18=10,42=60,44=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; ------------ chair TS IRC ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.98058 1.20319 -0.25711 C 1.41264 -0.00434 0.27725 H 1.30873 2.12167 0.1973 H 0.82604 1.27518 -1.31774 C 0.97264 -1.20938 -0.25617 H 1.80461 -0.00513 1.27917 H 1.29442 -2.12956 0.19936 H 0.81798 -1.2814 -1.31675 C -0.98083 -1.20319 0.25627 C -1.41263 0.00467 -0.27747 H -1.3078 -2.12138 -0.19955 H -0.82698 -1.27616 1.3169 C -0.97269 1.20918 0.25729 H -1.80322 0.00634 -1.27994 H -1.29382 2.13009 -0.19712 H -0.81821 1.2796 1.31802 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 = 60 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 0.980575 1.203194 -0.257108 2 6 0 1.412640 -0.004341 0.277245 3 1 0 1.308725 2.121670 0.197297 4 1 0 0.826044 1.275182 -1.317739 5 6 0 0.972637 -1.209384 -0.256166 6 1 0 1.804611 -0.005134 1.279171 7 1 0 1.294415 -2.129562 0.199360 8 1 0 0.817981 -1.281403 -1.316745 9 6 0 -0.980825 -1.203192 0.256272 10 6 0 -1.412633 0.004672 -0.277473 11 1 0 -1.307797 -2.121379 -0.199552 12 1 0 -0.826978 -1.276161 1.316899 13 6 0 -0.972685 1.209177 0.257290 14 1 0 -1.803223 0.006339 -1.279938 15 1 0 -1.293822 2.130095 -0.197119 16 1 0 -0.818211 1.279604 1.318017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389372 0.000000 3 H 1.075995 2.130050 0.000000 4 H 1.074244 2.127263 1.801349 0.000000 5 C 2.412591 1.389337 3.378536 2.705826 0.000000 6 H 2.121142 1.075871 2.437140 3.056263 2.121240 7 H 3.378479 2.129931 4.251257 3.756760 1.075998 8 H 2.706010 2.127278 3.756868 2.556598 1.074213 9 C 3.146640 2.677005 4.037354 3.447408 2.019566 10 C 2.676624 2.879229 3.480356 2.776333 2.676546 11 H 4.036427 3.479937 5.000714 4.164162 2.456689 12 H 3.448470 2.777462 4.166532 4.022829 2.391152 13 C 2.019868 2.676341 2.457860 2.391756 3.146006 14 H 3.198152 3.573053 4.042409 2.919664 3.198670 15 H 2.456751 3.479335 2.632278 2.545682 4.036390 16 H 2.392172 2.776404 2.547341 3.106574 3.446774 6 7 8 9 10 6 H 0.000000 7 H 2.437106 0.000000 8 H 3.056318 1.801371 0.000000 9 C 3.200050 2.457258 2.390858 0.000000 10 C 3.574059 3.480005 2.776637 1.389344 0.000000 11 H 4.043785 2.632623 2.544133 1.075990 2.130060 12 H 2.922703 2.545092 3.105157 1.074208 2.127333 13 C 3.198776 4.036121 3.447762 2.412383 1.389373 14 H 4.423306 4.042989 2.920675 2.121142 1.075871 15 H 4.042143 5.000084 4.165524 3.378510 2.130257 16 H 2.920831 4.163772 4.022170 2.705184 2.127058 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 C 3.378403 2.705717 0.000000 14 H 2.437184 3.056374 2.121246 0.000000 15 H 4.251498 3.756697 1.075968 2.437689 0.000000 16 H 3.756248 2.555780 1.074227 3.056276 1.801438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906800 4.0347647 2.4718711 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686439612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321810 A.U. after 11 cycles Convg = 0.3788D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.28D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10058 -1.03223 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50789 -0.50751 -0.50295 Alpha occ. eigenvalues -- -0.47906 -0.33731 -0.28100 Alpha virt. eigenvalues -- 0.14394 0.20698 0.28007 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34120 0.37753 0.38022 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41866 0.53007 0.53984 Alpha virt. eigenvalues -- 0.57297 0.57352 0.87993 0.88839 0.89375 Alpha virt. eigenvalues -- 0.93600 0.97953 0.98265 1.06950 1.07130 Alpha virt. eigenvalues -- 1.07492 1.09168 1.12114 1.14722 1.20021 Alpha virt. eigenvalues -- 1.26129 1.28943 1.29568 1.31542 1.33172 Alpha virt. eigenvalues -- 1.34295 1.38370 1.40635 1.41953 1.43383 Alpha virt. eigenvalues -- 1.45952 1.48847 1.61259 1.62696 1.67697 Alpha virt. eigenvalues -- 1.77707 1.95891 2.00066 2.28245 2.30821 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373368 0.438385 0.387643 0.397053 -0.112776 -0.042435 2 C 0.438385 5.303656 -0.044484 -0.049725 0.438410 0.407688 3 H 0.387643 -0.044484 0.471754 -0.024095 0.003385 -0.002384 4 H 0.397053 -0.049725 -0.024095 0.474493 0.000551 0.002278 5 C -0.112776 0.438410 0.003385 0.000551 5.373609 -0.042416 6 H -0.042435 0.407688 -0.002384 0.002278 -0.042416 0.468881 7 H 0.003387 -0.044503 -0.000062 -0.000042 0.387651 -0.002385 8 H 0.000549 -0.049709 -0.000042 0.001854 0.397072 0.002276 9 C -0.018414 -0.055798 0.000186 0.000461 0.093254 0.000220 10 C -0.055865 -0.052663 0.001083 -0.006402 -0.055908 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010571 -0.000016 12 H 0.000461 -0.006381 -0.000011 -0.000005 -0.021071 0.000398 13 C 0.093335 -0.055884 -0.010513 -0.021057 -0.018446 0.000215 14 H 0.000215 0.000010 -0.000016 0.000402 0.000220 0.000004 15 H -0.010573 0.001083 -0.000291 -0.000565 0.000187 -0.000016 16 H -0.021014 -0.006391 -0.000560 0.000962 0.000462 0.000400 7 8 9 10 11 12 1 C 0.003387 0.000549 -0.018414 -0.055865 0.000187 0.000461 2 C -0.044503 -0.049709 -0.055798 -0.052663 0.001084 -0.006381 3 H -0.000062 -0.000042 0.000186 0.001083 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006402 -0.000011 -0.000005 5 C 0.387651 0.397072 0.093254 -0.055908 -0.010571 -0.021071 6 H -0.002385 0.002276 0.000220 0.000010 -0.000016 0.000398 7 H 0.471804 -0.024088 -0.010536 0.001086 -0.000291 -0.000568 8 H -0.024088 0.474461 -0.021105 -0.006403 -0.000570 0.000965 9 C -0.010536 -0.021105 5.373492 0.438424 0.387650 0.397044 10 C 0.001086 -0.006403 0.438424 5.303752 -0.044488 -0.049689 11 H -0.000291 -0.000570 0.387650 -0.044488 0.471753 -0.024072 12 H -0.000568 0.000965 0.397044 -0.049689 -0.024072 0.474385 13 C 0.000187 0.000462 -0.112862 0.438443 0.003388 0.000548 14 H -0.000017 0.000401 -0.042441 0.407682 -0.002382 0.002276 15 H 0.000000 -0.000011 0.003386 -0.044447 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000546 -0.049755 -0.000042 0.001858 13 14 15 16 1 C 0.093335 0.000215 -0.010573 -0.021014 2 C -0.055884 0.000010 0.001083 -0.006391 3 H -0.010513 -0.000016 -0.000291 -0.000560 4 H -0.021057 0.000402 -0.000565 0.000962 5 C -0.018446 0.000220 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000400 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000401 -0.000011 -0.000005 9 C -0.112862 -0.042441 0.003386 0.000546 10 C 0.438443 0.407682 -0.044447 -0.049755 11 H 0.003388 -0.002382 -0.000062 -0.000042 12 H 0.000548 0.002276 -0.000042 0.001858 13 C 5.373368 -0.042421 0.387638 0.397048 14 H -0.042421 0.468930 -0.002379 0.002278 15 H 0.387638 -0.002379 0.471686 -0.024072 16 H 0.397048 0.002278 -0.024072 0.474459 Mulliken atomic charges: 1 1 C -0.433507 2 C -0.224779 3 H 0.218407 4 H 0.223849 5 C -0.433614 6 H 0.207282 7 H 0.218388 8 H 0.223893 9 C -0.433509 10 C -0.224860 11 H 0.218443 12 H 0.223905 13 C -0.433449 14 H 0.207235 15 H 0.218478 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008749 2 C -0.017497 5 C 0.008667 9 C 0.008838 10 C -0.017625 13 C 0.008867 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084333 2 C -0.212561 3 H 0.018075 4 H -0.009801 5 C 0.084036 6 H 0.027436 7 H 0.018052 8 H -0.009750 9 C 0.084514 10 C -0.212919 11 H 0.018055 12 H -0.009702 13 C 0.084368 14 H 0.027484 15 H 0.018151 16 H -0.009772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092607 2 C -0.185125 3 H 0.000000 4 H 0.000000 5 C 0.092338 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092867 10 C -0.185435 11 H 0.000000 12 H 0.000000 13 C 0.092747 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0006 Z= 0.0002 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6426 ZZ= -36.8797 XY= 0.0303 XZ= 2.0266 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3238 ZZ= 2.0867 XY= 0.0303 XZ= 2.0266 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0218 YYY= 0.0061 ZZZ= -0.0007 XYY= 0.0025 XXY= 0.0073 XXZ= 0.0087 XZZ= -0.0028 YZZ= -0.0037 YYZ= -0.0032 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5843 YYYY= -308.2520 ZZZZ= -86.4850 XXXY= 0.2070 XXXZ= 13.2266 YYYX= 0.0646 YYYZ= -0.0420 ZZZX= 2.6584 ZZZY= -0.0106 XXYY= -111.4486 XXZZ= -73.4644 YYZZ= -68.8318 XXYZ= -0.0154 YYXZ= 4.0278 ZZXY= 0.0082 N-N= 2.317686439612D+02 E-N=-1.001877730672D+03 KE= 2.312269858701D+02 Exact polarizability: 64.182 0.030 70.923 5.826 -0.021 49.754 Approx polarizability: 63.915 0.025 69.169 7.417 -0.026 45.871 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098686 -0.000107834 -0.000076482 2 6 -0.000137546 0.000035638 0.000081286 3 1 -0.000089190 0.000020640 0.000041248 4 1 0.000001658 0.000002865 -0.000007950 5 6 0.000107900 0.000024942 -0.000116070 6 1 0.000045037 -0.000011966 -0.000022283 7 1 -0.000066400 -0.000024786 0.000012959 8 1 0.000047708 0.000002191 -0.000036852 9 6 -0.000036197 0.000030540 0.000082945 10 6 0.000196894 0.000036505 -0.000088857 11 1 0.000029421 -0.000018447 0.000001953 12 1 -0.000054326 0.000001405 0.000039278 13 6 -0.000084357 -0.000051658 0.000057720 14 1 -0.000083200 0.000007786 0.000036885 15 1 0.000014864 0.000015664 -0.000023361 16 1 0.000009048 0.000036517 0.000017582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196894 RMS 0.000062654 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003358 1.199630 -0.260340 2 6 0 1.412677 0.002592 0.277235 3 1 0 1.308693 2.122792 0.199477 4 1 0 0.815535 1.272840 -1.314928 5 6 0 0.949871 -1.212801 -0.252961 6 1 0 1.804646 -0.002269 1.279158 7 1 0 1.294505 -2.128445 0.197166 8 1 0 0.828571 -1.283825 -1.319579 9 6 0 -0.958040 -1.206760 0.253062 10 6 0 -1.412591 0.011601 -0.277472 11 1 0 -1.307862 -2.120274 -0.197366 12 1 0 -0.837526 -1.278526 1.319713 13 6 0 -0.995445 1.205747 0.260510 14 1 0 -1.803192 0.009212 -1.279939 15 1 0 -1.293648 2.131204 -0.199324 16 1 0 -0.807705 1.277173 1.315218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374565 0.000000 3 H 1.075588 2.124172 0.000000 4 H 1.073682 2.122521 1.805283 0.000000 5 C 2.413034 1.404448 3.385208 2.706332 0.000000 6 H 2.111085 1.075878 2.434659 3.055083 2.131529 7 H 3.371966 2.135812 4.251261 3.752943 1.076936 8 H 2.705566 2.132103 3.760730 2.556703 1.075841 9 C 3.146645 2.661469 4.028259 3.428204 1.973885 10 C 2.692306 2.879222 3.477067 2.762532 2.661012 11 H 4.045672 3.483265 5.000745 4.155837 2.433917 12 H 3.467950 2.791315 4.174943 4.022862 2.381682 13 C 2.065559 2.692009 2.480675 2.401282 3.145994 14 H 3.214561 3.573045 4.042243 2.907871 3.182351 15 H 2.479474 3.475960 2.632735 2.535747 4.027235 16 H 2.401738 2.762619 2.537536 3.090727 3.427568 6 7 8 9 10 6 H 0.000000 7 H 2.439584 0.000000 8 H 3.057539 1.797497 0.000000 9 C 3.183725 2.434458 2.381411 0.000000 10 C 3.574060 3.483310 2.790506 1.404453 0.000000 11 H 4.043980 2.632116 2.554085 1.076925 2.135949 12 H 2.934544 2.555001 3.121181 1.075834 2.132165 13 C 3.215192 4.045333 3.467230 2.412809 1.374562 14 H 4.423303 4.043160 2.932523 2.131423 1.075879 15 H 4.041911 5.000034 4.173872 3.385157 2.124375 16 H 2.909064 4.155425 4.022222 2.705679 2.122315 11 12 13 14 15 11 H 0.000000 12 H 1.797577 0.000000 13 C 3.371894 2.705266 0.000000 14 H 2.439677 3.057609 2.111193 0.000000 15 H 4.251501 3.760555 1.075566 2.435203 0.000000 16 H 3.752428 2.555877 1.073665 3.055088 1.805366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905787 4.0339313 2.4715473 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7674664970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620553275 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.12D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.24D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012654601 -0.001375383 -0.002275654 2 6 -0.000070521 0.003593868 0.000429916 3 1 -0.000029024 -0.000068540 0.000052811 4 1 -0.000491358 -0.000153908 0.000489887 5 6 -0.012585194 -0.002271405 0.001421738 6 1 0.000095816 0.000120999 -0.000037699 7 1 -0.000071945 0.000169020 -0.000153677 8 1 0.000448482 -0.000065324 0.000215884 9 6 0.012640597 -0.002350540 -0.001453036 10 6 0.000148556 0.003591970 -0.000437398 11 1 0.000034907 0.000174947 0.000168850 12 1 -0.000454731 -0.000064029 -0.000213439 13 6 -0.012646341 -0.001243769 0.002253547 14 1 -0.000132661 0.000141553 0.000051894 15 1 -0.000041131 -0.000074921 -0.000035277 16 1 0.000499946 -0.000124539 -0.000478346 ------------------------------------------------------------------- Cartesian Forces: Max 0.012654601 RMS 0.003804281 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026237 1.196766 -0.263787 2 6 0 1.412546 0.009105 0.277780 3 1 0 1.310114 2.123735 0.200950 4 1 0 0.804292 1.270209 -1.310829 5 6 0 0.927124 -1.216571 -0.249800 6 1 0 1.806502 0.000277 1.278841 7 1 0 1.294341 -2.127245 0.194571 8 1 0 0.837112 -1.285747 -1.320859 9 6 0 -0.935210 -1.210653 0.249839 10 6 0 -1.412356 0.018153 -0.277966 11 1 0 -1.308112 -2.118972 -0.194634 12 1 0 -0.845934 -1.280348 1.320923 13 6 0 -1.018374 1.203136 0.263926 14 1 0 -1.805732 0.011971 -1.279276 15 1 0 -1.295931 2.132073 -0.200654 16 1 0 -0.796260 1.274811 1.311067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361275 0.000000 3 H 1.075099 2.118503 0.000000 4 H 1.072823 2.117554 1.808270 0.000000 5 C 2.415412 1.419950 3.392271 2.706464 0.000000 6 H 2.102404 1.075826 2.432555 3.053448 2.142608 7 H 3.366158 2.141235 4.251014 3.748209 1.077794 8 H 2.704817 2.136214 3.763535 2.556186 1.077058 9 C 3.147499 2.645855 4.020200 3.408258 1.928201 10 C 2.708517 2.879063 3.474864 2.747358 2.645468 11 H 4.055624 3.486240 5.001216 4.146648 2.411151 12 H 3.486033 2.802065 4.182184 4.019292 2.369594 13 C 2.111624 2.708371 2.504661 2.409661 3.147040 14 H 3.233419 3.575156 4.044639 2.897651 3.168223 15 H 2.504246 3.474441 2.636821 2.527100 4.019677 16 H 2.409927 2.747456 2.527814 3.071828 3.407835 6 7 8 9 10 6 H 0.000000 7 H 2.442192 0.000000 8 H 3.058106 1.792681 0.000000 9 C 3.168939 2.411243 2.369357 0.000000 10 C 3.575613 3.486005 2.801408 1.419934 0.000000 11 H 4.045141 2.631409 2.562154 1.077802 2.141289 12 H 2.945706 2.562554 3.132361 1.077056 2.136208 13 C 3.233705 4.055231 3.485528 2.415262 1.361268 14 H 4.426322 4.044617 2.944559 2.142618 1.075827 15 H 4.044570 5.000750 4.181653 3.392180 2.118535 16 H 2.898248 4.146223 4.018879 2.706112 2.117495 11 12 13 14 15 11 H 0.000000 12 H 1.792712 0.000000 13 C 3.366100 2.704565 0.000000 14 H 2.442334 3.058159 2.102445 0.000000 15 H 4.251067 3.763285 1.075080 2.432725 0.000000 16 H 3.747919 2.555661 1.072836 3.053469 1.808278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882677 4.0314075 2.4697665 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7508233134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623977362 A.U. after 10 cycles Convg = 0.9099D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.19D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.36D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022732286 -0.001949593 -0.003957138 2 6 0.000014774 0.005618287 0.000716156 3 1 0.000339667 -0.000033013 -0.000005958 4 1 -0.000826359 -0.000254973 0.000673844 5 6 -0.022879943 -0.003734477 0.003286182 6 1 0.000159095 0.000210948 -0.000032707 7 1 -0.000085038 0.000242108 -0.000247530 8 1 0.000537138 -0.000133525 0.000227252 9 6 0.022884551 -0.003874673 -0.003309169 10 6 0.000017644 0.005633608 -0.000692344 11 1 0.000086832 0.000249539 0.000250488 12 1 -0.000530284 -0.000128975 -0.000228349 13 6 -0.022754512 -0.001781833 0.003958158 14 1 -0.000171270 0.000213117 0.000040800 15 1 -0.000351987 -0.000022073 0.000001870 16 1 0.000827406 -0.000254470 -0.000681557 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884551 RMS 0.006829466 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049197 1.194751 -0.267494 2 6 0 1.412490 0.014672 0.278481 3 1 0 1.315903 2.124530 0.200861 4 1 0 0.794072 1.267620 -1.306246 5 6 0 0.904067 -1.220168 -0.246186 6 1 0 1.808945 0.002400 1.278464 7 1 0 1.293195 -2.125729 0.192212 8 1 0 0.842440 -1.287409 -1.320593 9 6 0 -0.912148 -1.214387 0.246210 10 6 0 -1.412270 0.023733 -0.278646 11 1 0 -1.306964 -2.117438 -0.192277 12 1 0 -0.851198 -1.281967 1.320633 13 6 0 -1.041359 1.201292 0.267625 14 1 0 -1.808288 0.014126 -1.278831 15 1 0 -1.301793 2.132920 -0.200575 16 1 0 -0.786025 1.272213 1.306465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350058 0.000000 3 H 1.074699 2.113493 0.000000 4 H 1.072103 2.112742 1.810518 0.000000 5 C 2.419369 1.434782 3.399480 2.706458 0.000000 6 H 2.094971 1.075776 2.430587 3.051471 2.153609 7 H 3.361020 2.145459 4.250329 3.742903 1.078728 8 H 2.704234 2.139489 3.765676 2.555527 1.078272 9 C 3.148763 2.629747 4.014304 3.388460 1.881787 10 C 2.725844 2.879191 3.476522 2.733342 2.629403 11 H 4.065433 3.487540 5.002828 4.136895 2.386767 12 H 3.502539 2.809206 4.189802 4.013452 2.353655 13 C 2.157967 2.725722 2.532491 2.418734 3.148357 14 H 3.252983 3.577517 4.050168 2.888645 3.153840 15 H 2.532152 3.476176 2.648312 2.522678 4.013863 16 H 2.418965 2.733428 2.523274 3.053357 3.388082 6 7 8 9 10 6 H 0.000000 7 H 2.444356 0.000000 8 H 3.058241 1.787328 0.000000 9 C 3.154436 2.386839 2.353462 0.000000 10 C 3.577887 3.487325 2.808641 1.434760 0.000000 11 H 4.045452 2.628445 2.565538 1.078727 2.145499 12 H 2.954275 2.565870 3.137597 1.078270 2.139474 13 C 3.253210 4.065083 3.502109 2.419227 1.350049 14 H 4.429929 4.045014 2.953319 2.153615 1.075775 15 H 4.050107 5.002433 4.189370 3.399397 2.113521 16 H 2.889131 4.136511 4.013103 2.706146 2.112691 11 12 13 14 15 11 H 0.000000 12 H 1.787352 0.000000 13 C 3.360957 2.703991 0.000000 14 H 2.444482 3.058282 2.095011 0.000000 15 H 4.250369 3.765443 1.074694 2.430733 0.000000 16 H 3.742638 2.555051 1.072107 3.051485 1.810526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849081 4.0272649 2.4668596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7275694410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628971268 A.U. after 11 cycles Convg = 0.3456D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.12D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.45D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 0.029270790 -0.001689840 -0.005351429 2 6 -0.000088059 0.005997622 0.001183138 3 1 0.000877520 0.000028360 -0.000123137 4 1 -0.000916308 -0.000289629 0.000776579 5 6 -0.029342693 -0.004397174 0.004718572 6 1 0.000311264 0.000199020 -0.000056880 7 1 -0.000287896 0.000271261 -0.000265089 8 1 0.000360327 -0.000148746 0.000297664 9 6 0.029344345 -0.004574728 -0.004734868 10 6 0.000115009 0.006009629 -0.001160363 11 1 0.000288495 0.000271474 0.000265143 12 1 -0.000354177 -0.000146336 -0.000299143 13 6 -0.029293457 -0.001477384 0.005343811 14 1 -0.000320350 0.000202613 0.000062549 15 1 -0.000881325 0.000035016 0.000121665 16 1 0.000916516 -0.000291157 -0.000778211 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344345 RMS 0.008737918 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94272 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072342 1.193507 -0.271553 2 6 0 1.412345 0.019136 0.279432 3 1 0 1.326283 2.125302 0.199270 4 1 0 0.785645 1.265340 -1.301516 5 6 0 0.881020 -1.223416 -0.242244 6 1 0 1.812374 0.003753 1.277896 7 1 0 1.289934 -2.124179 0.190287 8 1 0 0.844511 -1.288714 -1.319081 9 6 0 -0.889101 -1.217775 0.242258 10 6 0 -1.412107 0.028205 -0.279581 11 1 0 -1.303701 -2.115895 -0.190353 12 1 0 -0.853218 -1.283258 1.319103 13 6 0 -1.064520 1.200214 0.271679 14 1 0 -1.811790 0.015514 -1.278219 15 1 0 -1.312192 2.133765 -0.198997 16 1 0 -0.777598 1.269914 1.301728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341020 0.000000 3 H 1.074431 2.109447 0.000000 4 H 1.071530 2.108358 1.812231 0.000000 5 C 2.424660 1.448581 3.406920 2.706484 0.000000 6 H 2.089008 1.075727 2.429133 3.049449 2.164298 7 H 3.356736 2.148657 4.249645 3.737461 1.079661 8 H 2.703819 2.141997 3.767359 2.554792 1.079433 9 C 3.150483 2.613042 4.010728 3.369550 1.835240 10 C 2.744172 2.879255 3.482225 2.721207 2.612734 11 H 4.074839 3.486540 5.005634 4.127081 2.360555 12 H 3.517433 2.812459 4.197920 4.006103 2.334303 13 C 2.204842 2.744061 2.564561 2.429463 3.150116 14 H 3.274029 3.580690 4.059764 2.882582 3.139972 15 H 2.564246 3.481904 2.668378 2.524011 4.010326 16 H 2.429677 2.721284 2.524562 3.036549 3.369208 6 7 8 9 10 6 H 0.000000 7 H 2.446207 0.000000 8 H 3.058025 1.781740 0.000000 9 C 3.140485 2.360607 2.334143 0.000000 10 C 3.581007 3.486339 2.811967 1.448556 0.000000 11 H 4.044575 2.621431 2.563800 1.079659 2.148692 12 H 2.960317 2.564074 3.137249 1.079431 2.141980 13 C 3.274220 4.074515 3.517055 2.424523 1.341011 14 H 4.434911 4.044193 2.959496 2.164303 1.075727 15 H 4.059689 5.005266 4.197537 3.406836 2.109469 16 H 2.882999 4.126725 4.005803 2.706198 2.108313 11 12 13 14 15 11 H 0.000000 12 H 1.781762 0.000000 13 C 3.356674 2.703587 0.000000 14 H 2.446326 3.058064 2.089045 0.000000 15 H 4.249677 3.767138 1.074427 2.429260 0.000000 16 H 3.737217 2.554351 1.071534 3.049460 1.812238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806873 4.0209873 2.4628215 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6936849708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634836458 A.U. after 11 cycles Convg = 0.3003D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.79D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.47D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 0.032456385 -0.000966627 -0.006284442 2 6 -0.000265462 0.005125455 0.001605313 3 1 0.001562040 0.000061396 -0.000308805 4 1 -0.000767930 -0.000256144 0.000795360 5 6 -0.031991014 -0.004238745 0.005639541 6 1 0.000459401 0.000107756 -0.000085780 7 1 -0.000571106 0.000262000 -0.000222646 8 1 0.000006117 -0.000122905 0.000397149 9 6 0.031991274 -0.004434248 -0.005653869 10 6 0.000283632 0.005134504 -0.001584449 11 1 0.000572537 0.000259960 0.000222499 12 1 -0.000000593 -0.000122960 -0.000398508 13 6 -0.032472361 -0.000736492 0.006277570 14 1 -0.000466913 0.000112111 0.000090225 15 1 -0.001563612 0.000072269 0.000307168 16 1 0.000767605 -0.000257331 -0.000796325 ------------------------------------------------------------------- Cartesian Forces: Max 0.032472361 RMS 0.009578355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25691 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095734 1.192921 -0.275948 2 6 0 1.412074 0.022475 0.280602 3 1 0 1.342158 2.125984 0.195987 4 1 0 0.779605 1.263634 -1.296885 5 6 0 0.858322 -1.226178 -0.238044 6 1 0 1.816787 0.004084 1.277089 7 1 0 1.284332 -2.122732 0.188888 8 1 0 0.843264 -1.289602 -1.316538 9 6 0 -0.866402 -1.220676 0.238049 10 6 0 -1.411825 0.031549 -0.280736 11 1 0 -1.298090 -2.114473 -0.188957 12 1 0 -0.851928 -1.284156 1.316545 13 6 0 -1.087923 1.199793 0.276068 14 1 0 -1.816264 0.015886 -1.277380 15 1 0 -1.328075 2.134556 -0.195728 16 1 0 -0.771559 1.268198 1.297093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334078 0.000000 3 H 1.074269 2.106371 0.000000 4 H 1.071097 2.104508 1.813499 0.000000 5 C 2.431017 1.461085 3.414597 2.706751 0.000000 6 H 2.084509 1.075694 2.428274 3.047548 2.174357 7 H 3.353386 2.150963 4.249115 3.732257 1.080539 8 H 2.703607 2.143816 3.768667 2.554105 1.080462 9 C 3.152717 2.595899 4.009943 3.352187 1.789237 10 C 2.763451 2.879164 3.492613 2.711633 2.595625 11 H 4.083726 3.483105 5.010047 4.117757 2.332722 12 H 3.530628 2.811790 4.206984 3.997892 2.311940 13 C 2.252360 2.763346 2.601833 2.442523 3.152383 14 H 3.296667 3.584622 4.074182 2.880241 3.126716 15 H 2.601531 3.492305 2.698825 2.532463 4.009571 16 H 2.442726 2.711703 2.532989 3.022392 3.351876 6 7 8 9 10 6 H 0.000000 7 H 2.447659 0.000000 8 H 3.057494 1.776219 0.000000 9 C 3.127163 2.332762 2.311807 0.000000 10 C 3.584900 3.482920 2.811361 1.461058 0.000000 11 H 4.042281 2.609931 2.556805 1.080538 2.150993 12 H 2.963639 2.557034 3.131586 1.080460 2.143799 13 C 3.296832 4.083425 3.530293 2.430882 1.334069 14 H 4.441229 4.041945 2.962924 2.174361 1.075693 15 H 4.074096 5.009700 4.206636 3.414511 2.106390 16 H 2.880611 4.117428 3.997632 2.706486 2.104468 11 12 13 14 15 11 H 0.000000 12 H 1.776239 0.000000 13 C 3.353324 2.703385 0.000000 14 H 2.447774 3.057532 2.084544 0.000000 15 H 4.249140 3.768458 1.074265 2.428387 0.000000 16 H 3.732030 2.553693 1.071101 3.047558 1.813505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760845 4.0118443 2.4575768 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6470191748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640985572 A.U. after 11 cycles Convg = 0.2394D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.38D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 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 0.033120634 -0.000269798 -0.006712471 2 6 -0.000472365 0.003708335 0.001863053 3 1 0.002273189 0.000063635 -0.000509597 4 1 -0.000465136 -0.000165113 0.000740487 5 6 -0.031383150 -0.003489213 0.005967215 6 1 0.000577543 -0.000030103 -0.000118564 7 1 -0.000840353 0.000225061 -0.000154286 8 1 -0.000368187 -0.000072623 0.000463508 9 6 0.031385720 -0.003681970 -0.005980138 10 6 0.000480688 0.003714539 -0.001844090 11 1 0.000841969 0.000220943 0.000154100 12 1 0.000373273 -0.000075179 -0.000464687 13 6 -0.033130580 -0.000037591 0.006706584 14 1 -0.000584355 -0.000025165 0.000122154 15 1 -0.002273930 0.000079090 0.000507916 16 1 0.000465043 -0.000164847 -0.000741183 ------------------------------------------------------------------- Cartesian Forces: Max 0.033130580 RMS 0.009576554 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= -0.0033034009 Current lowest Hessian eigenvalue = 0.0004471710 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57108 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119523 1.192797 -0.280630 2 6 0 1.411668 0.024774 0.281932 3 1 0 1.364275 2.126408 0.190928 4 1 0 0.776415 1.262771 -1.292548 5 6 0 0.836458 -1.228337 -0.233738 6 1 0 1.822161 0.003197 1.275976 7 1 0 1.276573 -2.121475 0.187987 8 1 0 0.839075 -1.289999 -1.313298 9 6 0 -0.844535 -1.222970 0.233734 10 6 0 -1.411416 0.033852 -0.282053 11 1 0 -1.290321 -2.113258 -0.188058 12 1 0 -0.847696 -1.284581 1.313294 13 6 0 -1.111718 1.199836 0.280746 14 1 0 -1.821696 0.015043 -1.276240 15 1 0 -1.350198 2.135130 -0.190682 16 1 0 -0.768367 1.267341 1.292753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328948 0.000000 3 H 1.074197 2.104137 0.000000 4 H 1.070793 2.101231 1.814428 0.000000 5 C 2.438077 1.472097 3.422462 2.707454 0.000000 6 H 2.081314 1.075683 2.427965 3.045887 2.183466 7 H 3.350921 2.152548 4.248790 3.727636 1.081318 8 H 2.703578 2.145053 3.769664 2.553624 1.081323 9 C 3.155634 2.578690 4.012357 3.337053 1.744792 10 C 2.783668 2.878883 3.508128 2.705170 2.578448 11 H 4.092178 3.477473 5.016501 4.109607 2.303989 12 H 3.542308 2.807641 4.217508 3.989631 2.287542 13 C 2.300789 2.783568 2.645212 2.458507 3.155330 14 H 3.321011 3.589239 4.094002 2.882234 3.114256 15 H 2.644920 3.507830 2.741180 2.549039 4.012011 16 H 2.458703 2.705233 2.549545 3.011669 3.336773 6 7 8 9 10 6 H 0.000000 7 H 2.448596 0.000000 8 H 3.056658 1.771049 0.000000 9 C 3.114647 2.304019 2.287432 0.000000 10 C 3.589487 3.477306 2.807268 1.472070 0.000000 11 H 4.038604 2.594306 2.545240 1.081317 2.152575 12 H 2.964440 2.545432 3.121572 1.081321 2.145036 13 C 3.321155 4.091900 3.542012 2.437947 1.328939 14 H 4.448780 4.038309 2.963817 2.183470 1.075682 15 H 4.093909 5.016174 4.217190 3.422376 2.104154 16 H 2.882565 4.109302 3.989406 2.707208 2.101195 11 12 13 14 15 11 H 0.000000 12 H 1.771067 0.000000 13 C 3.350860 2.703367 0.000000 14 H 2.448706 3.056695 2.081347 0.000000 15 H 4.248810 3.769466 1.074194 2.428067 0.000000 16 H 3.727424 2.553238 1.070797 3.045895 1.814432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717570 3.9986508 2.4509347 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5828125973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646989324 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.27D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 0.032133568 0.000140707 -0.006673928 2 6 -0.000612410 0.002284677 0.001917164 3 1 0.002896785 0.000022671 -0.000683262 4 1 -0.000100845 -0.000040553 0.000638923 5 6 -0.028246648 -0.002430721 0.005671251 6 1 0.000653645 -0.000178258 -0.000153116 7 1 -0.001004688 0.000175860 -0.000092347 8 1 -0.000640241 -0.000010012 0.000469479 9 6 0.028253375 -0.002604630 -0.005682957 10 6 0.000612308 0.002288659 -0.001900104 11 1 0.001006221 0.000170422 0.000092174 12 1 0.000644986 -0.000014368 -0.000470466 13 6 -0.032139734 0.000364756 0.006669002 14 1 -0.000660174 -0.000173023 0.000156071 15 1 -0.002897524 0.000042179 0.000681642 16 1 0.000101375 -0.000038367 -0.000639525 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139734 RMS 0.008978413 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88522 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143966 1.192906 -0.285540 2 6 0 1.411190 0.026173 0.283350 3 1 0 1.393223 2.126284 0.184108 4 1 0 0.776440 1.262992 -1.288640 5 6 0 0.816080 -1.229802 -0.229563 6 1 0 1.828476 0.000965 1.274486 7 1 0 1.267293 -2.120421 0.187419 8 1 0 0.832703 -1.289801 -1.309777 9 6 0 -0.824149 -1.224560 0.229550 10 6 0 -1.410939 0.035254 -0.283459 11 1 0 -1.281031 -2.112255 -0.187493 12 1 0 -0.841282 -1.284427 1.309762 13 6 0 -1.136165 1.200115 0.285652 14 1 0 -1.828071 0.012860 -1.274726 15 1 0 -1.379154 2.135200 -0.183878 16 1 0 -0.768384 1.267586 1.288841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325258 0.000000 3 H 1.074194 2.102531 0.000000 4 H 1.070606 2.098519 1.815126 0.000000 5 C 2.445437 1.481456 3.430384 2.708733 0.000000 6 H 2.079172 1.075692 2.428034 3.044520 2.191323 7 H 3.349184 2.153549 4.248573 3.723864 1.081975 8 H 2.703661 2.145808 3.770347 2.553500 1.082007 9 C 3.159579 2.562025 4.018328 3.324861 1.703280 10 C 2.804942 2.878500 3.529072 2.702287 2.561813 11 H 4.100526 3.470248 5.025429 4.103413 2.275602 12 H 3.552939 2.800861 4.230018 3.982217 2.262599 13 C 2.350598 2.804846 2.695534 2.477984 3.159305 14 H 3.347238 3.594522 4.119647 2.889030 3.102919 15 H 2.695253 3.528784 2.796707 2.574458 4.018007 16 H 2.478171 2.702343 2.574945 3.004980 3.324609 6 7 8 9 10 6 H 0.000000 7 H 2.448860 0.000000 8 H 3.055496 1.766464 0.000000 9 C 3.103260 2.275626 2.262509 0.000000 10 C 3.594743 3.470099 2.800541 1.481429 0.000000 11 H 4.033871 2.575769 2.530578 1.081974 2.153573 12 H 2.963289 2.530737 3.108737 1.082005 2.145791 13 C 3.347365 4.100270 3.552678 2.445312 1.325250 14 H 4.457461 4.033613 2.962747 2.191327 1.075691 15 H 4.119548 5.025122 4.229728 3.430298 2.102546 16 H 2.889328 4.103133 3.982025 2.708505 2.098487 11 12 13 14 15 11 H 0.000000 12 H 1.766480 0.000000 13 C 3.349126 2.703461 0.000000 14 H 2.448967 3.055533 2.079203 0.000000 15 H 4.248589 3.770161 1.074191 2.428127 0.000000 16 H 3.723667 2.553139 1.070609 3.044528 1.815130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684219 3.9796595 2.4425126 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4896100365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652559671 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030166919 0.000225790 -0.006262248 2 6 -0.000568902 0.001130087 0.001787072 3 1 0.003348583 -0.000065342 -0.000802569 4 1 0.000255505 0.000090725 0.000517229 5 6 -0.023337498 -0.001307805 0.004811394 6 1 0.000685994 -0.000306994 -0.000183956 7 1 -0.001014345 0.000131114 -0.000059080 8 1 -0.000751481 0.000057364 0.000413438 9 6 0.023348706 -0.001451533 -0.004821862 10 6 0.000563068 0.001133172 -0.001771973 11 1 0.001015703 0.000125403 0.000058907 12 1 0.000755920 0.000052261 -0.000414251 13 6 -0.030171699 0.000435576 0.006258193 14 1 -0.000692353 -0.000301761 0.000186430 15 1 -0.003349900 -0.000042904 0.000801089 16 1 -0.000254221 0.000094848 -0.000517813 ------------------------------------------------------------------- Cartesian Forces: Max 0.030171699 RMS 0.008007481 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19932 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169368 1.193027 -0.290613 2 6 0 1.410811 0.026826 0.284778 3 1 0 1.429333 2.125220 0.175669 4 1 0 0.780024 1.264477 -1.285256 5 6 0 0.798020 -1.230507 -0.225837 6 1 0 1.835708 -0.002659 1.272581 7 1 0 1.257531 -2.119502 0.186891 8 1 0 0.825198 -1.288860 -1.306441 9 6 0 -0.806078 -1.225376 0.225815 10 6 0 -1.410566 0.035909 -0.284874 11 1 0 -1.271258 -2.111391 -0.186966 12 1 0 -0.833732 -1.283536 1.306417 13 6 0 -1.161572 1.200412 0.290722 14 1 0 -1.835368 0.009291 -1.272799 15 1 0 -1.415281 2.134378 -0.175452 16 1 0 -0.771952 1.269118 1.285453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322647 0.000000 3 H 1.074237 2.101311 0.000000 4 H 1.070518 2.096350 1.815704 0.000000 5 C 2.452674 1.489001 3.438119 2.710652 0.000000 6 H 2.077799 1.075714 2.428215 3.043457 2.197649 7 H 3.347929 2.154019 4.248212 3.721094 1.082500 8 H 2.703724 2.146148 3.770619 2.553824 1.082520 9 C 3.165084 2.546779 4.028160 3.316387 1.666477 10 C 2.827546 2.878326 3.555608 2.703485 2.546595 11 H 4.109328 3.462371 5.037219 4.100060 2.249307 12 H 3.563184 2.792628 4.244959 3.976601 2.239024 13 C 2.402350 2.827454 2.753415 2.501521 3.164837 14 H 3.375553 3.600560 4.151323 2.901021 3.093211 15 H 2.753146 3.555332 2.866216 2.609168 4.027864 16 H 2.501699 2.703534 2.609633 3.002865 3.316162 6 7 8 9 10 6 H 0.000000 7 H 2.448272 0.000000 8 H 3.053981 1.762646 0.000000 9 C 3.093507 2.249324 2.238952 0.000000 10 C 3.600757 3.462240 2.792357 1.488976 0.000000 11 H 4.028681 2.556289 2.514938 1.082500 2.154041 12 H 2.961031 2.515067 3.095014 1.082519 2.146132 13 C 3.375665 4.109096 3.562956 2.452556 1.322639 14 H 4.467202 4.028458 2.960564 2.197654 1.075713 15 H 4.151223 5.036935 4.244696 3.438036 2.101325 16 H 2.901288 4.099803 3.976438 2.710442 2.096321 11 12 13 14 15 11 H 0.000000 12 H 1.762659 0.000000 13 C 3.347873 2.703537 0.000000 14 H 2.448376 3.054018 2.077827 0.000000 15 H 4.248227 3.770448 1.074235 2.428300 0.000000 16 H 3.720910 2.553488 1.070521 3.043464 1.815707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667672 3.9526370 2.4317249 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3466283604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657532152 A.U. after 11 cycles Convg = 0.1697D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 2.70D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 0.027677155 0.000077922 -0.005588203 2 6 -0.000245785 0.000330283 0.001522047 3 1 0.003576389 -0.000191651 -0.000855385 4 1 0.000562106 0.000204875 0.000393999 5 6 -0.017516876 -0.000305595 0.003561683 6 1 0.000679473 -0.000396806 -0.000203739 7 1 -0.000873614 0.000100341 -0.000062237 8 1 -0.000707351 0.000123873 0.000311799 9 6 0.017531745 -0.000413258 -0.003570820 10 6 0.000237103 0.000334399 -0.001508974 11 1 0.000874807 0.000095367 0.000062031 12 1 0.000711485 0.000119027 -0.000312468 13 6 -0.027682247 0.000270151 0.005584918 14 1 -0.000685588 -0.000391833 0.000205841 15 1 -0.003578665 -0.000167777 0.000854107 16 1 -0.000560138 0.000210681 -0.000394599 ------------------------------------------------------------------- Cartesian Forces: Max 0.027682247 RMS 0.006879814 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51331 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195910 1.192973 -0.295743 2 6 0 1.410856 0.026884 0.286126 3 1 0 1.472282 2.122802 0.165948 4 1 0 0.787482 1.267298 -1.282487 5 6 0 0.783182 -1.230424 -0.222907 6 1 0 1.843788 -0.007594 1.270300 7 1 0 1.248572 -2.118609 0.186009 8 1 0 0.817733 -1.287002 -1.303758 9 6 0 -0.791224 -1.225384 0.222878 10 6 0 -1.410620 0.035973 -0.286210 11 1 0 -1.262287 -2.110550 -0.186087 12 1 0 -0.826219 -1.281730 1.303725 13 6 0 -1.188119 1.200542 0.295849 14 1 0 -1.843519 0.004414 -1.270496 15 1 0 -1.458258 2.132247 -0.165746 16 1 0 -0.779384 1.272011 1.282679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320810 0.000000 3 H 1.074301 2.100260 0.000000 4 H 1.070514 2.094700 1.816260 0.000000 5 C 2.459371 1.494628 3.445315 2.713179 0.000000 6 H 2.076921 1.075740 2.428209 3.042672 2.202242 7 H 3.346855 2.153950 4.247355 3.719335 1.082900 8 H 2.703588 2.146118 3.770309 2.554567 1.082882 9 C 3.172715 2.534035 4.041912 3.312386 1.636308 10 C 2.851796 2.878954 3.587538 2.709314 2.533878 11 H 4.119226 3.455040 5.052036 4.100427 2.227088 12 H 3.573718 2.784328 4.262451 3.973672 2.218876 13 C 2.456345 2.851708 2.818718 2.529546 3.172496 14 H 3.406015 3.607566 4.188732 2.918422 3.085745 15 H 2.818464 3.587277 2.949267 2.653036 4.041643 16 H 2.529713 2.709356 2.653475 3.005856 3.312187 6 7 8 9 10 6 H 0.000000 7 H 2.446703 0.000000 8 H 3.052122 1.759715 0.000000 9 C 3.086000 2.227101 2.218819 0.000000 10 C 3.607741 3.454927 2.784102 1.494605 0.000000 11 H 4.023828 2.538293 2.500780 1.082899 2.153971 12 H 2.958628 2.500883 3.082463 1.082881 2.146103 13 C 3.406114 4.119016 3.573522 2.459262 1.320803 14 H 4.477948 4.023638 2.958230 2.202247 1.075740 15 H 4.188634 5.051776 4.262214 3.445236 2.100273 16 H 2.918660 4.100195 3.973536 2.712988 2.094675 11 12 13 14 15 11 H 0.000000 12 H 1.759727 0.000000 13 C 3.346804 2.703417 0.000000 14 H 2.446803 3.052160 2.076947 0.000000 15 H 4.247369 3.770154 1.074299 2.428285 0.000000 16 H 3.719166 2.554258 1.070517 3.042678 1.816263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673574 3.9154740 2.4179441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1270454198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661861347 A.U. after 11 cycles Convg = 0.1846D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 2.53D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024974019 -0.000166057 -0.004763732 2 6 0.000378009 -0.000136861 0.001182969 3 1 0.003563410 -0.000332762 -0.000842111 4 1 0.000797010 0.000283909 0.000280246 5 6 -0.011826766 0.000456364 0.002208073 6 1 0.000643814 -0.000439527 -0.000206356 7 1 -0.000640664 0.000083806 -0.000095214 8 1 -0.000563863 0.000183146 0.000193362 9 6 0.011843793 0.000384060 -0.002215802 10 6 -0.000387146 -0.000129638 -0.001171941 11 1 0.000641730 0.000080203 0.000094943 12 1 0.000567676 0.000179193 -0.000193914 13 6 -0.024980151 0.000007246 0.004761101 14 1 -0.000649519 -0.000434989 0.000208164 15 1 -0.003566781 -0.000309085 0.000841084 16 1 -0.000794571 0.000290992 -0.000280873 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980151 RMS 0.005805995 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82719 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223449 1.192627 -0.300763 2 6 0 1.411760 0.026505 0.287296 3 1 0 1.520557 2.118769 0.155559 4 1 0 0.798912 1.271317 -1.280412 5 6 0 0.772110 -1.229602 -0.221020 6 1 0 1.852550 -0.013579 1.267790 7 1 0 1.241500 -2.117651 0.184383 8 1 0 0.811266 -1.284108 -1.302061 9 6 0 -0.780132 -1.224630 0.220982 10 6 0 -1.411535 0.035605 -0.287368 11 1 0 -1.255202 -2.109631 -0.184466 12 1 0 -0.819701 -1.278883 1.302020 13 6 0 -1.215666 1.200386 0.300866 14 1 0 -1.852356 -0.001510 -1.267964 15 1 0 -1.506578 2.128535 -0.155370 16 1 0 -0.790779 1.276130 1.280598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319513 0.000000 3 H 1.074357 2.099228 0.000000 4 H 1.070577 2.093525 1.816854 0.000000 5 C 2.465209 1.498447 3.451604 2.716179 0.000000 6 H 2.076309 1.075765 2.427794 3.042112 2.205134 7 H 3.345688 2.153366 4.245698 3.718415 1.083194 8 H 2.703092 2.145776 3.769260 2.555547 1.083123 9 C 3.182716 2.524703 4.059035 3.313203 1.613953 10 C 2.877850 2.881201 3.623937 2.720147 2.524571 11 H 4.130634 3.449395 5.069499 4.105033 2.210381 12 H 3.584932 2.777251 4.281964 3.973963 2.203620 13 C 2.512230 2.877769 2.889889 2.562030 3.182525 14 H 3.438316 3.615809 4.230667 2.940998 3.080929 15 H 2.889655 3.623697 3.043077 2.704778 4.058794 16 H 2.562184 2.720182 2.705185 3.014285 3.313030 6 7 8 9 10 6 H 0.000000 7 H 2.444232 0.000000 8 H 3.050025 1.757672 0.000000 9 C 3.081147 2.210390 2.203575 0.000000 10 C 3.615963 3.449298 2.777065 1.498427 0.000000 11 H 4.020026 2.523814 2.490140 1.083193 2.153385 12 H 2.956872 2.490220 3.072673 1.083122 2.145764 13 C 3.438402 4.130449 3.584765 2.465112 1.319507 14 H 4.489601 4.019864 2.956535 2.205141 1.075764 15 H 4.230576 5.069266 4.281755 3.451532 2.099240 16 H 2.941207 4.104825 3.973851 2.716007 2.093503 11 12 13 14 15 11 H 0.000000 12 H 1.757682 0.000000 13 C 3.345643 2.702938 0.000000 14 H 2.444326 3.050061 2.076332 0.000000 15 H 4.245713 3.769122 1.074355 2.427863 0.000000 16 H 3.718262 2.555266 1.070580 3.042117 1.816856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704929 3.8674751 2.4008885 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8115108675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665602242 A.U. after 11 cycles Convg = 0.1816D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 2.28D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022282816 -0.000391914 -0.003901717 2 6 0.001197577 -0.000358235 0.000833622 3 1 0.003341700 -0.000452724 -0.000773360 4 1 0.000951493 0.000319544 0.000183227 5 6 -0.007255688 0.000944107 0.001054650 6 1 0.000592184 -0.000440131 -0.000190843 7 1 -0.000404518 0.000075444 -0.000141279 8 1 -0.000399999 0.000228328 0.000089506 9 6 0.007273291 0.000900201 -0.001060986 10 6 -0.001205707 -0.000346485 -0.000824542 11 1 0.000405476 0.000073271 0.000140934 12 1 0.000403476 0.000225397 -0.000089962 13 6 -0.022289921 -0.000237467 0.003899611 14 1 -0.000597325 -0.000436099 0.000192406 15 1 -0.003345993 -0.000430668 0.000772606 16 1 -0.000948860 0.000327430 -0.000183873 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289921 RMS 0.004928694 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14106 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251584 1.191955 -0.305481 2 6 0 1.413909 0.025831 0.288214 3 1 0 1.571685 2.113179 0.145258 4 1 0 0.814016 1.276174 -1.279048 5 6 0 0.764517 -1.228155 -0.220174 6 1 0 1.861765 -0.020248 1.265261 7 1 0 1.236615 -2.116606 0.181774 8 1 0 0.806122 -1.280192 -1.301408 9 6 0 -0.772516 -1.223228 0.220129 10 6 0 -1.413695 0.034950 -0.288275 11 1 0 -1.250303 -2.108611 -0.181863 12 1 0 -0.814504 -1.275006 1.301359 13 6 0 -1.243811 1.199909 0.305581 14 1 0 -1.861648 -0.008117 -1.265414 15 1 0 -1.557764 2.123283 -0.145080 16 1 0 -0.805842 1.281110 1.279226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318586 0.000000 3 H 1.074376 2.098178 0.000000 4 H 1.070697 2.092735 1.817495 0.000000 5 C 2.470109 1.500882 3.456815 2.719435 0.000000 6 H 2.075810 1.075788 2.426945 3.041710 2.206697 7 H 3.344281 2.152394 4.243193 3.718003 1.083413 8 H 2.702187 2.145227 3.767478 2.556476 1.083284 9 C 3.194738 2.518975 4.078295 3.318377 1.598862 10 C 2.905626 2.885786 3.663260 2.735866 2.518864 11 H 4.143484 3.445990 5.088628 4.113636 2.199130 12 H 3.596742 2.772087 4.302356 3.977323 2.193301 13 C 2.569135 2.905553 2.964251 2.598369 3.194573 14 H 3.471866 3.625491 4.275239 2.967957 3.078597 15 H 2.964040 3.663044 3.142905 2.762031 4.078083 16 H 2.598508 2.735895 2.762400 3.027991 3.318228 6 7 8 9 10 6 H 0.000000 7 H 2.441203 0.000000 8 H 3.047890 1.756343 0.000000 9 C 3.078782 2.199136 2.193266 0.000000 10 C 3.625625 3.445908 2.771935 1.500865 0.000000 11 H 4.017512 2.513376 2.483655 1.083413 2.152412 12 H 2.956034 2.483717 3.066081 1.083283 2.145216 13 C 3.471941 4.143322 3.596601 2.470023 1.318581 14 H 4.502030 4.017376 2.955751 2.206704 1.075787 15 H 4.275158 5.088423 4.302173 3.456751 2.098189 16 H 2.968140 4.113454 3.977231 2.719284 2.092716 11 12 13 14 15 11 H 0.000000 12 H 1.756351 0.000000 13 C 3.344242 2.702052 0.000000 14 H 2.441291 3.047924 2.075831 0.000000 15 H 4.243209 3.767359 1.074375 2.427007 0.000000 16 H 3.717868 2.556226 1.070699 3.041715 1.817496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761333 3.8101789 2.3809093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4028158712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668854349 A.U. after 10 cycles Convg = 0.9555D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 2.12D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019751738 -0.000551054 -0.003099592 2 6 0.002010535 -0.000446366 0.000526069 3 1 0.002990629 -0.000521132 -0.000667869 4 1 0.001029693 0.000316919 0.000108314 5 6 -0.004229233 0.001213840 0.000256395 6 1 0.000536330 -0.000414914 -0.000163366 7 1 -0.000233188 0.000068591 -0.000183699 8 1 -0.000275034 0.000256157 0.000017642 9 6 0.004246336 0.001188677 -0.000261468 10 6 -0.002017222 -0.000429978 -0.000518725 11 1 0.000234032 0.000067457 0.000183299 12 1 0.000278175 0.000254012 -0.000018016 13 6 -0.019759397 -0.000414407 0.003097892 14 1 -0.000540849 -0.000411366 0.000164709 15 1 -0.002995424 -0.000501571 0.000667374 16 1 -0.001027121 0.000325136 -0.000108958 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759397 RMS 0.004260637 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45506 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279950 1.190986 -0.309767 2 6 0 1.417467 0.024949 0.288856 3 1 0 1.623358 2.106354 0.135661 4 1 0 0.832217 1.281444 -1.278321 5 6 0 0.759455 -1.226193 -0.220181 6 1 0 1.871246 -0.027323 1.262884 7 1 0 1.233389 -2.115524 0.178122 8 1 0 0.801972 -1.275358 -1.301630 9 6 0 -0.767428 -1.221296 0.220129 10 6 0 -1.417263 0.034096 -0.288906 11 1 0 -1.247064 -2.107544 -0.178219 12 1 0 -0.810300 -1.270206 1.301575 13 6 0 -1.272190 1.199136 0.309865 14 1 0 -1.871205 -0.015129 -1.263016 15 1 0 -1.609508 2.116799 -0.135493 16 1 0 -0.823999 1.286524 1.278491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317916 0.000000 3 H 1.074353 2.097166 0.000000 4 H 1.070861 2.092210 1.818166 0.000000 5 C 2.474206 1.502483 3.461044 2.722719 0.000000 6 H 2.075364 1.075815 2.425831 3.041410 2.207454 7 H 3.342635 2.151225 4.240062 3.717736 1.083591 8 H 2.700945 2.144593 3.765164 2.557087 1.083400 9 C 3.208060 2.516271 4.098323 3.326850 1.589109 10 C 2.934925 2.893024 3.704037 2.755900 2.516178 11 H 4.157331 3.444621 5.108305 4.125394 2.191953 12 H 3.608744 2.768749 4.322407 3.983045 2.186735 13 C 2.626295 2.934861 3.039341 2.637734 3.207920 14 H 3.506162 3.636658 4.320760 2.998304 3.078076 15 H 3.039156 3.703848 3.244235 2.822392 4.098140 16 H 2.637858 2.755925 2.822718 3.046369 3.326724 6 7 8 9 10 6 H 0.000000 7 H 2.438063 0.000000 8 H 3.045927 1.755467 0.000000 9 C 3.078231 2.191957 2.186708 0.000000 10 C 3.636773 3.444552 2.768625 1.502469 0.000000 11 H 4.015963 2.505932 2.480552 1.083590 2.151241 12 H 2.955832 2.480600 3.062046 1.083400 2.144583 13 C 3.506227 4.157192 3.608626 2.474132 1.317912 14 H 4.515114 4.015849 2.955596 2.207461 1.075814 15 H 4.320690 5.108129 4.322250 3.460990 2.097176 16 H 2.998463 4.125238 3.982970 2.722589 2.092193 11 12 13 14 15 11 H 0.000000 12 H 1.755474 0.000000 13 C 3.342602 2.700829 0.000000 14 H 2.438142 3.045959 2.075383 0.000000 15 H 4.240078 3.765063 1.074353 2.425884 0.000000 16 H 3.717618 2.556871 1.070863 3.041414 1.818167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840614 3.7464353 2.3587808 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9231973121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671705409 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.94D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017444224 -0.000650881 -0.002409676 2 6 0.002638648 -0.000485990 0.000284689 3 1 0.002597681 -0.000535061 -0.000548009 4 1 0.001047033 0.000290608 0.000056523 5 6 -0.002505403 0.001356599 -0.000226519 6 1 0.000481351 -0.000381332 -0.000133084 7 1 -0.000139188 0.000060707 -0.000215152 8 1 -0.000203848 0.000269564 -0.000024761 9 6 0.002521580 0.001342042 0.000222510 10 6 -0.002644131 -0.000466040 -0.000278819 11 1 0.000139911 0.000060128 0.000214734 12 1 0.000206684 0.000267884 0.000024461 13 6 -0.017452054 -0.000530529 0.002408295 14 1 -0.000485285 -0.000378219 0.000134223 15 1 -0.002602520 -0.000518245 0.000547726 16 1 -0.001044683 0.000298764 -0.000057139 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452054 RMS 0.003737018 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76919 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308347 1.189755 -0.313568 2 6 0 1.422370 0.023884 0.289236 3 1 0 1.674152 2.098658 0.127125 4 1 0 0.852920 1.286810 -1.278105 5 6 0 0.755932 -1.223775 -0.220842 6 1 0 1.880849 -0.034701 1.260739 7 1 0 1.231042 -2.114461 0.173437 8 1 0 0.798239 -1.269690 -1.302535 9 6 0 -0.763878 -1.218898 0.220784 10 6 0 -1.422176 0.033067 -0.289277 11 1 0 -1.244704 -2.106490 -0.173542 12 1 0 -0.806511 -1.264569 1.302474 13 6 0 -1.300601 1.198100 0.313664 14 1 0 -1.880884 -0.022445 -1.260851 15 1 0 -1.660381 2.109437 -0.126964 16 1 0 -0.844657 1.292049 1.278266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317433 0.000000 3 H 1.074303 2.096273 0.000000 4 H 1.071058 2.091845 1.818844 0.000000 5 C 2.477678 1.503653 3.464501 2.725848 0.000000 6 H 2.074968 1.075849 2.424670 3.041177 2.207808 7 H 3.340807 2.150008 4.236610 3.717336 1.083746 8 H 2.699470 2.143970 3.762568 2.557201 1.083493 9 C 3.221997 2.515726 4.118124 3.337556 1.582682 10 C 2.965514 2.902792 3.745304 2.779516 2.515649 11 H 4.171679 3.444697 5.127708 4.139392 2.187228 12 H 3.620487 2.766708 4.341248 3.990317 2.182518 13 C 2.683301 2.965460 3.113673 2.679412 3.221879 14 H 3.540900 3.649165 4.366216 3.031193 3.078573 15 H 3.113516 3.745144 3.344217 2.884185 4.117970 16 H 2.679520 2.779538 2.884466 3.068685 3.337451 6 7 8 9 10 6 H 0.000000 7 H 2.435134 0.000000 8 H 3.044275 1.754835 0.000000 9 C 3.078703 2.187231 2.182497 0.000000 10 C 3.649262 3.444640 2.766607 1.503641 0.000000 11 H 4.014791 2.499954 2.479611 1.083745 2.150022 12 H 2.955710 2.479649 3.059627 1.083492 2.143962 13 C 3.540957 4.171563 3.620390 2.477616 1.317429 14 H 4.528708 4.014697 2.955514 2.207814 1.075849 15 H 4.366159 5.127560 4.341115 3.464456 2.096282 16 H 3.031329 4.139261 3.990257 2.725739 2.091831 11 12 13 14 15 11 H 0.000000 12 H 1.754840 0.000000 13 C 3.340780 2.699373 0.000000 14 H 2.435202 3.044304 2.074983 0.000000 15 H 4.236625 3.762486 1.074303 2.424715 0.000000 16 H 3.717237 2.557018 1.071060 3.041180 1.818845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941073 3.6789751 2.3353106 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3998776314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674216172 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.78D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 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 0.015368117 -0.000712590 -0.001840227 2 6 0.003008391 -0.000513396 0.000108628 3 1 0.002221296 -0.000513028 -0.000431924 4 1 0.001022927 0.000254999 0.000023822 5 6 -0.001598919 0.001434755 -0.000513206 6 1 0.000426851 -0.000349083 -0.000105902 7 1 -0.000098242 0.000052936 -0.000237257 8 1 -0.000172389 0.000274665 -0.000048764 9 6 0.001614116 0.001425714 0.000510056 10 6 -0.003013099 -0.000491478 -0.000103982 11 1 0.000098851 0.000052575 0.000236859 12 1 0.000174974 0.000273222 0.000048528 13 6 -0.015375863 -0.000606949 0.001839111 14 1 -0.000430282 -0.000346368 0.000106851 15 1 -0.002225864 -0.000498793 0.000431793 16 1 -0.001020866 0.000262819 -0.000024387 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375863 RMS 0.003299799 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08340 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336684 1.188286 -0.316874 2 6 0 1.428408 0.022630 0.289386 3 1 0 1.723431 2.090356 0.119808 4 1 0 0.875646 1.292097 -1.278280 5 6 0 0.753254 -1.220917 -0.222047 6 1 0 1.890415 -0.042392 1.258851 7 1 0 1.228992 -2.113443 0.167684 8 1 0 0.794424 -1.263195 -1.304012 9 6 0 -0.761171 -1.216055 0.221983 10 6 0 -1.428224 0.031856 -0.289418 11 1 0 -1.242642 -2.105479 -0.167798 12 1 0 -0.802637 -1.258105 1.303945 13 6 0 -1.328953 1.196826 0.316968 14 1 0 -1.890526 -0.030076 -1.258945 15 1 0 -1.709742 2.101456 -0.119652 16 1 0 -0.867338 1.297509 1.278431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317088 0.000000 3 H 1.074242 2.095540 0.000000 4 H 1.071276 2.091571 1.819508 0.000000 5 C 2.480653 1.504594 3.467367 2.728708 0.000000 6 H 2.074632 1.075891 2.423616 3.040995 2.207965 7 H 3.338834 2.148810 4.233047 3.716634 1.083891 8 H 2.697822 2.143407 3.759870 2.556712 1.083573 9 C 3.236081 2.516573 4.137154 3.349744 1.578186 10 C 2.997131 2.914694 3.786530 2.806041 2.516511 11 H 4.186172 3.445630 5.146390 4.154977 2.183803 12 H 3.631609 2.765353 4.358370 3.998506 2.179640 13 C 2.739972 2.997088 3.186583 2.722893 3.235985 14 H 3.575861 3.662708 4.411108 3.065978 3.079421 15 H 3.186453 3.786399 3.441531 2.946474 4.137028 16 H 2.722984 2.806061 2.946709 3.094316 3.349660 6 7 8 9 10 6 H 0.000000 7 H 2.432566 0.000000 8 H 3.042995 1.754326 0.000000 9 C 3.079527 2.183805 2.179624 0.000000 10 C 3.662788 3.445583 2.765270 1.504584 0.000000 11 H 4.013440 2.494310 2.479932 1.083890 2.148822 12 H 2.955084 2.479961 3.058115 1.083572 2.143401 13 C 3.575910 4.186077 3.631529 2.480603 1.317085 14 H 4.542572 4.013363 2.954923 2.207971 1.075890 15 H 4.411064 5.146270 4.358260 3.467331 2.095547 16 H 3.066092 4.154871 3.998458 2.728618 2.091559 11 12 13 14 15 11 H 0.000000 12 H 1.754330 0.000000 13 C 3.338812 2.697743 0.000000 14 H 2.432623 3.043019 2.074645 0.000000 15 H 4.233061 3.759804 1.074241 2.423654 0.000000 16 H 3.716552 2.556561 1.071277 3.040998 1.819508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061889 3.6098344 2.3111513 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8555706729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676429994 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.79D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 0.013511464 -0.000749014 -0.001378990 2 6 0.003134798 -0.000534248 -0.000014627 3 1 0.001886802 -0.000474585 -0.000329086 4 1 0.000974480 0.000219035 0.000004307 5 6 -0.001124402 0.001471673 -0.000700547 6 1 0.000371146 -0.000320362 -0.000083224 7 1 -0.000082773 0.000046837 -0.000254346 8 1 -0.000162591 0.000276362 -0.000063263 9 6 0.001138639 0.001465468 0.000698086 10 6 -0.003139074 -0.000511895 0.000018260 11 1 0.000083287 0.000046527 0.000253996 12 1 0.000164985 0.000275034 0.000063083 13 6 -0.013518959 -0.000656559 0.001378100 14 1 -0.000374152 -0.000318029 0.000083999 15 1 -0.001890939 -0.000462600 0.000329053 16 1 -0.000972713 0.000226357 -0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518959 RMS 0.002918471 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39765 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364913 1.186593 -0.319698 2 6 0 1.435315 0.021176 0.289334 3 1 0 1.771007 2.081605 0.113774 4 1 0 0.900067 1.297241 -1.278759 5 6 0 0.751014 -1.217629 -0.223773 6 1 0 1.899730 -0.050430 1.257235 7 1 0 1.226953 -2.112468 0.160758 8 1 0 0.790181 -1.255809 -1.306037 9 6 0 -0.758900 -1.212780 0.223705 10 6 0 -1.435141 0.030451 -0.289360 11 1 0 -1.240592 -2.104512 -0.160880 12 1 0 -0.798332 -1.250753 1.305966 13 6 0 -1.357198 1.195324 0.319789 14 1 0 -1.899916 -0.038054 -1.257312 15 1 0 -1.757403 2.093014 -0.113622 16 1 0 -0.891716 1.302835 1.278900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316842 0.000000 3 H 1.074177 2.094965 0.000000 4 H 1.071506 2.091351 1.820141 0.000000 5 C 2.483215 1.505385 3.469765 2.731260 0.000000 6 H 2.074361 1.075937 2.422735 3.040857 2.208006 7 H 3.336716 2.147646 4.229474 3.715532 1.084029 8 H 2.696017 2.142918 3.757154 2.555559 1.083645 9 C 3.250055 2.518240 4.155176 3.363001 1.574834 10 C 3.029503 2.928223 3.827419 2.834936 2.518190 11 H 4.200625 3.446987 5.164178 4.171810 2.181057 12 H 3.641850 2.764150 4.373492 4.007198 2.177538 13 C 2.796232 3.029469 3.257853 2.767850 3.249979 14 H 3.610816 3.676872 4.455167 3.102157 3.080102 15 H 3.257749 3.827314 3.535748 3.008811 4.155075 16 H 2.767924 2.834954 3.009003 3.122842 3.362935 6 7 8 9 10 6 H 0.000000 7 H 2.430410 0.000000 8 H 3.042105 1.753888 0.000000 9 C 3.080188 2.181058 2.177525 0.000000 10 C 3.676937 3.446949 2.764083 1.505377 0.000000 11 H 4.011474 2.488432 2.481073 1.084029 2.147655 12 H 2.953421 2.481096 3.057117 1.083645 2.142913 13 C 3.610858 4.200550 3.641786 2.483175 1.316840 14 H 4.556360 4.011412 2.953291 2.208011 1.075937 15 H 4.455135 5.164082 4.373403 3.469736 2.094970 16 H 3.102252 4.171726 4.007161 2.731189 2.091342 11 12 13 14 15 11 H 0.000000 12 H 1.753891 0.000000 13 C 3.336699 2.695955 0.000000 14 H 2.430457 3.042125 2.074371 0.000000 15 H 4.229486 3.757103 1.074177 2.422764 0.000000 16 H 3.715467 2.555439 1.071506 3.040859 1.820142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202369 3.5404009 2.2867773 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3062426060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678381675 A.U. after 10 cycles Convg = 0.7205D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.80D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011858369 -0.000765625 -0.001009213 2 6 0.003072678 -0.000544796 -0.000099668 3 1 0.001599058 -0.000431496 -0.000242004 4 1 0.000914189 0.000186548 -0.000007055 5 6 -0.000863091 0.001472483 -0.000839982 6 1 0.000313655 -0.000294183 -0.000064319 7 1 -0.000076123 0.000042887 -0.000269210 8 1 -0.000162582 0.000276778 -0.000072680 9 6 0.000876345 0.001467787 0.000838077 10 6 -0.003076704 -0.000523204 0.000102462 11 1 0.000076564 0.000042573 0.000268924 12 1 0.000164833 0.000275510 0.000072547 13 6 -0.011865490 -0.000684924 0.001008520 14 1 -0.000316294 -0.000292230 0.000064935 15 1 -0.001602714 -0.000421405 0.000242027 16 1 -0.000912692 0.000193296 0.000006638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011865490 RMS 0.002579352 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71191 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393011 1.184686 -0.322057 2 6 0 1.442821 0.019520 0.289106 3 1 0 1.816886 2.072490 0.109051 4 1 0 0.925987 1.302233 -1.279499 5 6 0 0.748984 -1.213933 -0.226048 6 1 0 1.908528 -0.058828 1.255919 7 1 0 1.224838 -2.111525 0.152503 8 1 0 0.785278 -1.247441 -1.308634 9 6 0 -0.756838 -1.209095 0.225976 10 6 0 -1.442659 0.028847 -0.289125 11 1 0 -1.238466 -2.103577 -0.152633 12 1 0 -0.793362 -1.242424 1.308559 13 6 0 -1.385314 1.193608 0.322148 14 1 0 -1.908789 -0.046396 -1.255980 15 1 0 -1.803367 2.084196 -0.108901 16 1 0 -0.917596 1.308016 1.279632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316668 0.000000 3 H 1.074113 2.094524 0.000000 4 H 1.071739 2.091170 1.820733 0.000000 5 C 2.485431 1.506054 3.471784 2.733529 0.000000 6 H 2.074149 1.075987 2.422028 3.040759 2.207948 7 H 3.334442 2.146515 4.225919 3.713985 1.084163 8 H 2.694053 2.142504 3.754463 2.553720 1.083712 9 C 3.263799 2.520314 4.172113 3.377148 1.572212 10 C 3.062365 2.942862 3.867771 2.865805 2.520274 11 H 4.214980 3.448474 5.181042 4.189777 2.178719 12 H 3.651028 2.762662 4.386441 4.016153 2.175928 13 C 2.852047 3.062339 3.327450 2.814105 3.263740 14 H 3.645499 3.691195 4.498182 3.139317 3.080204 15 H 3.327370 3.867691 3.626826 3.071017 4.172035 16 H 2.814165 2.865822 3.071167 3.154043 3.377098 6 7 8 9 10 6 H 0.000000 7 H 2.428688 0.000000 8 H 3.041615 1.753504 0.000000 9 C 3.080272 2.178720 2.175918 0.000000 10 C 3.691246 3.448445 2.762610 1.506048 0.000000 11 H 4.008565 2.482144 2.482911 1.084163 2.146523 12 H 2.950234 2.482928 3.056440 1.083712 2.142501 13 C 3.645534 4.214923 3.650978 2.485400 1.316667 14 H 4.569649 4.008516 2.950131 2.207952 1.075987 15 H 4.498160 5.180969 4.386371 3.471762 2.094529 16 H 3.139394 4.189714 4.016125 2.733475 2.091163 11 12 13 14 15 11 H 0.000000 12 H 1.753507 0.000000 13 C 3.334429 2.694005 0.000000 14 H 2.428724 3.041631 2.074157 0.000000 15 H 4.225929 3.754425 1.074113 2.422051 0.000000 16 H 3.713935 2.553628 1.071739 3.040761 1.820733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361423 3.4716133 2.2625238 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7623425278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680101189 A.U. after 10 cycles Convg = 0.6670D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.79D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 0.010392161 -0.000766125 -0.000715364 2 6 0.002882347 -0.000542062 -0.000159007 3 1 0.001354347 -0.000389005 -0.000169790 4 1 0.000850039 0.000158351 -0.000013603 5 6 -0.000709348 0.001440518 -0.000951277 6 1 0.000255246 -0.000269237 -0.000048331 7 1 -0.000071448 0.000040945 -0.000282377 8 1 -0.000166179 0.000276056 -0.000078438 9 6 0.000721559 0.001436657 0.000949831 10 6 -0.002886182 -0.000522043 0.000161108 11 1 0.000071835 0.000040616 0.000282157 12 1 0.000168315 0.000274822 0.000078343 13 6 -0.010398823 -0.000695846 0.000714835 14 1 -0.000257558 -0.000267660 0.000048805 15 1 -0.001357531 -0.000380494 0.000169840 16 1 -0.000848780 0.000164509 0.000013268 ------------------------------------------------------------------- Cartesian Forces: Max 0.010398823 RMS 0.002276015 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02618 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420962 1.182578 -0.323977 2 6 0 1.450678 0.017668 0.288712 3 1 0 1.861127 2.063064 0.105658 4 1 0 0.953308 1.307083 -1.280491 5 6 0 0.747030 -1.209860 -0.228915 6 1 0 1.916514 -0.067570 1.254938 7 1 0 1.222651 -2.110599 0.142763 8 1 0 0.779548 -1.238009 -1.311837 9 6 0 -0.754850 -1.205033 0.228839 10 6 0 -1.450528 0.027049 -0.288726 11 1 0 -1.236270 -2.102662 -0.142899 12 1 0 -0.787561 -1.233033 1.311759 13 6 0 -1.413283 1.191688 0.324067 14 1 0 -1.916849 -0.055089 -1.254987 15 1 0 -1.847692 2.075056 -0.105510 16 1 0 -0.944877 1.313063 1.280616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 H 1.074051 2.094188 0.000000 4 H 1.071971 2.091021 1.821278 0.000000 5 C 2.487365 1.506613 3.473498 2.735575 0.000000 6 H 2.073986 1.076040 2.421470 3.040698 2.207791 7 H 3.331996 2.145418 4.222381 3.711975 1.084293 8 H 2.691937 2.142171 3.751825 2.551209 1.083776 9 C 3.277264 2.522486 4.187955 3.392140 1.570097 10 C 3.095473 2.958128 3.907423 2.898364 2.522456 11 H 4.229240 3.449894 5.197010 4.208887 2.176687 12 H 3.659014 2.760541 4.397099 4.025243 2.174668 13 C 2.907402 3.095455 3.395402 2.861586 3.277220 14 H 3.679617 3.705204 4.539937 3.177100 3.079378 15 H 3.395342 3.907365 3.714845 3.133044 4.187898 16 H 2.861632 2.898379 3.133159 3.187854 3.392104 6 7 8 9 10 6 H 0.000000 7 H 2.427416 0.000000 8 H 3.041538 1.753173 0.000000 9 C 3.079430 2.176688 2.174661 0.000000 10 C 3.705243 3.449872 2.760501 1.506609 0.000000 11 H 4.004447 2.475471 2.485470 1.084293 2.145423 12 H 2.945089 2.485483 3.055996 1.083775 2.142169 13 C 3.679646 4.229199 3.658977 2.487343 1.316543 14 H 4.581981 4.004409 2.945011 2.207794 1.076040 15 H 4.539924 5.196957 4.397046 3.473482 2.094192 16 H 3.177162 4.208842 4.025223 2.735535 2.091016 11 12 13 14 15 11 H 0.000000 12 H 1.753176 0.000000 13 C 3.331986 2.691902 0.000000 14 H 2.427444 3.041551 2.073992 0.000000 15 H 4.222388 3.751797 1.074051 2.421486 0.000000 16 H 3.711937 2.551141 1.071971 3.040699 1.821278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537589 3.4041255 2.2386326 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2307473733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681615149 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 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 0.009095720 -0.000754684 -0.000484508 2 6 0.002615439 -0.000525725 -0.000201596 3 1 0.001146852 -0.000349091 -0.000110704 4 1 0.000786477 0.000133945 -0.000017137 5 6 -0.000613711 0.001381844 -0.001038731 6 1 0.000197759 -0.000244733 -0.000034959 7 1 -0.000066997 0.000040818 -0.000293010 8 1 -0.000170195 0.000273573 -0.000080604 9 6 0.000624831 0.001378446 0.001037665 10 6 -0.002619069 -0.000507748 0.000203130 11 1 0.000067350 0.000040477 0.000292850 12 1 0.000172227 0.000272362 0.000080541 13 6 -0.009101882 -0.000693596 0.000484112 14 1 -0.000199775 -0.000243520 0.000035307 15 1 -0.001149600 -0.000341897 0.000110763 16 1 -0.000785426 0.000139532 0.000016881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101882 RMS 0.002004804 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34045 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448751 1.180278 -0.325484 2 6 0 1.458664 0.015635 0.288159 3 1 0 1.903795 2.053363 0.103607 4 1 0 0.981982 1.311800 -1.281747 5 6 0 0.745061 -1.205447 -0.232413 6 1 0 1.923403 -0.076613 1.254332 7 1 0 1.220423 -2.109674 0.131414 8 1 0 0.772879 -1.227454 -1.315668 9 6 0 -0.752847 -1.200631 0.232334 10 6 0 -1.458528 0.025071 -0.288169 11 1 0 -1.234033 -2.101747 -0.131556 12 1 0 -0.780815 -1.222525 1.315588 13 6 0 -1.441089 1.189573 0.325572 14 1 0 -1.923811 -0.064089 -1.254369 15 1 0 -1.890443 2.065629 -0.103459 16 1 0 -0.973513 1.317981 1.281865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.073993 2.093929 0.000000 4 H 1.072199 2.090903 1.821774 0.000000 5 C 2.489082 1.507072 3.474970 2.737475 0.000000 6 H 2.073859 1.076095 2.421023 3.040668 2.207524 7 H 3.329366 2.144356 4.218844 3.709496 1.084419 8 H 2.689692 2.141923 3.749276 2.548075 1.083836 9 C 3.290430 2.524520 4.202713 3.407989 1.568357 10 C 3.128605 2.973593 3.946223 2.932399 2.524498 11 H 4.243422 3.451098 5.212120 4.229180 2.174934 12 H 3.665726 2.757519 4.405391 4.034403 2.173682 13 C 2.962286 3.128594 3.461741 2.910274 3.290399 14 H 3.712877 3.718453 4.580204 3.215191 3.077332 15 H 3.461698 3.946183 3.799903 3.194909 4.202672 16 H 2.910309 2.932412 3.194993 3.224300 3.407965 6 7 8 9 10 6 H 0.000000 7 H 2.426615 0.000000 8 H 3.041881 1.752899 0.000000 9 C 3.077371 2.174935 2.173677 0.000000 10 C 3.718482 3.451082 2.757490 1.507068 0.000000 11 H 3.998906 2.468516 2.488816 1.084419 2.144360 12 H 2.937628 2.488826 3.055732 1.083836 2.141921 13 C 3.712900 4.243393 3.665699 2.489066 1.316453 14 H 4.592907 3.998878 2.937569 2.207526 1.076095 15 H 4.580198 5.212083 4.405352 3.474959 2.093931 16 H 3.215240 4.229150 4.034390 2.737447 2.090900 11 12 13 14 15 11 H 0.000000 12 H 1.752901 0.000000 13 C 3.329359 2.689668 0.000000 14 H 2.426635 3.041890 2.073863 0.000000 15 H 4.218849 3.749257 1.073993 2.421035 0.000000 16 H 3.709470 2.548026 1.072199 3.040669 1.821774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729309 3.3384018 2.2152840 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7162101910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682947453 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 0.007952026 -0.000735577 -0.000306355 2 6 0.002312125 -0.000497040 -0.000232766 3 1 0.000971061 -0.000312492 -0.000063278 4 1 0.000725514 0.000112450 -0.000018394 5 6 -0.000550948 0.001303929 -0.001100662 6 1 0.000143428 -0.000220345 -0.000024373 7 1 -0.000062858 0.000042380 -0.000299839 8 1 -0.000172751 0.000268646 -0.000078877 9 6 0.000560963 0.001300787 0.001099909 10 6 -0.002315507 -0.000481307 0.000233846 11 1 0.000063193 0.000042033 0.000299731 12 1 0.000174679 0.000267456 0.000078839 13 6 -0.007957688 -0.000682555 0.000306064 14 1 -0.000145172 -0.000219472 0.000024615 15 1 -0.000973423 -0.000306398 0.000063332 16 1 -0.000724643 0.000117505 0.000018209 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957688 RMS 0.001763028 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65471 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476361 1.177791 -0.326612 2 6 0 1.466595 0.013443 0.287448 3 1 0 1.944954 2.043411 0.102881 4 1 0 1.011978 1.316373 -1.283288 5 6 0 0.743018 -1.200731 -0.236556 6 1 0 1.928954 -0.085889 1.254125 7 1 0 1.218182 -2.108724 0.118403 8 1 0 0.765212 -1.215763 -1.320119 9 6 0 -0.750768 -1.195927 0.236475 10 6 0 -1.466474 0.022933 -0.287454 11 1 0 -1.231782 -2.100809 -0.118548 12 1 0 -0.773065 -1.210886 1.320036 13 6 0 -1.468718 1.187270 0.326699 14 1 0 -1.929435 -0.073331 -1.254154 15 1 0 -1.931682 2.055943 -0.102734 16 1 0 -1.003474 1.322761 1.283399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316386 0.000000 3 H 1.073937 2.093720 0.000000 4 H 1.072420 2.090816 1.822221 0.000000 5 C 2.490636 1.507436 3.476251 2.739306 0.000000 6 H 2.073755 1.076154 2.420648 3.040666 2.207135 7 H 3.326541 2.143334 4.215290 3.706555 1.084541 8 H 2.687357 2.141764 3.746856 2.544398 1.083894 9 C 3.303287 2.526237 4.216405 3.424705 1.566901 10 C 3.161567 2.988895 3.984035 2.967726 2.526222 11 H 4.257529 3.451975 5.226399 4.250672 2.173454 12 H 3.671123 2.753416 4.411298 4.043602 2.172922 13 C 3.016686 3.161561 3.526504 2.960165 3.303267 14 H 3.745008 3.730561 4.618769 3.253312 3.073847 15 H 3.526475 3.984009 3.882105 3.256655 4.216378 16 H 2.960191 2.967738 3.256714 3.263429 3.424690 6 7 8 9 10 6 H 0.000000 7 H 2.426298 0.000000 8 H 3.042637 1.752685 0.000000 9 C 3.073874 2.173454 2.172918 0.000000 10 C 3.730581 3.451964 2.753395 1.507433 0.000000 11 H 3.991790 2.461408 2.493003 1.084541 2.143336 12 H 2.927605 2.493010 3.055608 1.083894 2.141763 13 C 3.745027 4.257510 3.671106 2.490626 1.316385 14 H 4.602041 3.991770 2.927563 2.207136 1.076154 15 H 4.618768 5.226374 4.411272 3.476244 2.093721 16 H 3.253349 4.250654 4.043594 2.739287 2.090814 11 12 13 14 15 11 H 0.000000 12 H 1.752686 0.000000 13 C 3.326537 2.687341 0.000000 14 H 2.426312 3.042643 2.073757 0.000000 15 H 4.215293 3.746843 1.073937 2.420657 0.000000 16 H 3.706536 2.544365 1.072420 3.040666 1.822222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935187 3.2747601 2.1926105 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2220817503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684119530 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-07 8.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006944710 -0.000712360 -0.000172829 2 6 0.002002236 -0.000457757 -0.000255069 3 1 0.000822258 -0.000279511 -0.000026497 4 1 0.000667667 0.000093033 -0.000017569 5 6 -0.000506301 0.001213768 -0.001133805 6 1 0.000094400 -0.000196017 -0.000016894 7 1 -0.000059475 0.000045463 -0.000301654 8 1 -0.000172587 0.000260746 -0.000073089 9 6 0.000515241 0.001210776 0.001133304 10 6 -0.002005317 -0.000444268 0.000255796 11 1 0.000059810 0.000045111 0.000301584 12 1 0.000174406 0.000259584 0.000073069 13 6 -0.006949908 -0.000666382 0.000172617 14 1 -0.000095895 -0.000195450 0.000017050 15 1 -0.000824289 -0.000274337 0.000026540 16 1 -0.000666956 0.000097601 0.000017445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949908 RMS 0.001548214 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96898 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503776 1.175117 -0.327405 2 6 0 1.474326 0.011124 0.286579 3 1 0 1.984681 2.033227 0.103419 4 1 0 1.043249 1.320772 -1.285130 5 6 0 0.740859 -1.195746 -0.241327 6 1 0 1.933007 -0.095307 1.254322 7 1 0 1.215937 -2.107717 0.103767 8 1 0 0.756555 -1.202972 -1.325138 9 6 0 -0.748573 -1.190955 0.241244 10 6 0 -1.474221 0.020665 -0.286583 11 1 0 -1.229529 -2.099816 -0.103915 12 1 0 -0.764320 -1.198153 1.325055 13 6 0 -1.496152 1.184776 0.327492 14 1 0 -1.933559 -0.082723 -1.254344 15 1 0 -1.971486 2.046015 -0.103272 16 1 0 -1.034711 1.327371 1.285237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073886 2.093541 0.000000 4 H 1.072631 2.090759 1.822623 0.000000 5 C 2.492075 1.507711 3.477385 2.741135 0.000000 6 H 2.073662 1.076217 2.420311 3.040685 2.206615 7 H 3.323516 2.142352 4.211697 3.703160 1.084657 8 H 2.684980 2.141695 3.744603 2.540291 1.083949 9 C 3.315831 2.527515 4.229069 3.442268 1.565665 10 C 3.194197 3.003754 4.020760 3.004168 2.527505 11 H 4.271544 3.452446 5.239864 4.273313 2.172246 12 H 3.675227 2.748149 4.414886 4.052820 2.172354 13 C 3.070595 3.194194 3.589746 3.011246 3.315819 14 H 3.775798 3.741248 4.655467 3.291220 3.068800 15 H 3.589728 4.020744 3.961583 3.318341 4.229052 16 H 3.011264 3.004179 3.318381 3.305260 3.442261 6 7 8 9 10 6 H 0.000000 7 H 2.426471 0.000000 8 H 3.043777 1.752531 0.000000 9 C 3.068818 2.172246 2.172351 0.000000 10 C 3.741262 3.452439 2.748135 1.507709 0.000000 11 H 3.983026 2.454281 2.498048 1.084657 2.142354 12 H 2.914936 2.498053 3.055586 1.083949 2.141694 13 C 3.775813 4.271533 3.675216 2.492069 1.316329 14 H 4.609111 3.983013 2.914907 2.206615 1.076217 15 H 4.655469 5.239849 4.414870 3.477381 2.093542 16 H 3.291249 4.273302 4.052817 2.741123 2.090757 11 12 13 14 15 11 H 0.000000 12 H 1.752532 0.000000 13 C 3.323513 2.684970 0.000000 14 H 2.426480 3.043781 2.073664 0.000000 15 H 4.211699 3.744595 1.073886 2.420316 0.000000 16 H 3.703148 2.540269 1.072631 3.040685 1.822623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154164 3.2133832 2.1706972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7504914408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685150345 A.U. after 10 cycles Convg = 0.4772D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 4.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-15 1.65D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 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 0.006058276 -0.000687463 -0.000077454 2 6 0.001706862 -0.000409663 -0.000269399 3 1 0.000696424 -0.000250221 0.000000409 4 1 0.000612668 0.000075072 -0.000014759 5 6 -0.000470182 0.001116990 -0.001135366 6 1 0.000052400 -0.000171832 -0.000012692 7 1 -0.000057121 0.000049733 -0.000297500 8 1 -0.000168864 0.000249530 -0.000063463 9 6 0.000478112 0.001114112 0.001135059 10 6 -0.001709595 -0.000398278 0.000269863 11 1 0.000057467 0.000049377 0.000297460 12 1 0.000170565 0.000248409 0.000063456 13 6 -0.006063068 -0.000647616 0.000077300 14 1 -0.000053667 -0.000171526 0.000012783 15 1 -0.000698177 -0.000245821 -0.000000380 16 1 -0.000612101 0.000079196 0.000014683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063068 RMS 0.001357788 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28325 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530990 1.172247 -0.327921 2 6 0 1.481764 0.008714 0.285558 3 1 0 2.023079 2.022821 0.105097 4 1 0 1.075717 1.324939 -1.287284 5 6 0 0.738566 -1.190524 -0.246665 6 1 0 1.935507 -0.104756 1.254901 7 1 0 1.213680 -2.106613 0.087654 8 1 0 0.746989 -1.189178 -1.330632 9 6 0 -0.746245 -1.185747 0.246581 10 6 0 -1.481674 0.018305 -0.285560 11 1 0 -1.227264 -2.098725 -0.087803 12 1 0 -0.754661 -1.184422 1.330548 13 6 0 -1.523386 1.182085 0.328007 14 1 0 -1.936126 -0.092157 -1.254919 15 1 0 -2.009960 2.035856 -0.104951 16 1 0 -1.067148 1.331754 1.287388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.073840 2.093375 0.000000 4 H 1.072831 2.090730 1.822981 0.000000 5 C 2.493437 1.507904 3.478405 2.743011 0.000000 6 H 2.073571 1.076283 2.419981 3.040719 2.205960 7 H 3.320288 2.141411 4.208047 3.699329 1.084768 8 H 2.682614 2.141707 3.742548 2.535887 1.084000 9 C 3.328061 2.528295 4.240765 3.460612 1.564602 10 C 3.226380 3.017985 4.056353 3.041545 2.528290 11 H 4.285427 3.452467 5.252532 4.296970 2.171303 12 H 3.678126 2.741746 4.416331 4.062046 2.171950 13 C 3.124029 3.226380 3.651568 3.063480 3.328055 14 H 3.805121 3.750362 4.690212 3.328725 3.062183 15 H 3.651556 4.056345 4.038526 3.380047 4.240756 16 H 3.063493 3.041554 3.380073 3.349755 3.460609 6 7 8 9 10 6 H 0.000000 7 H 2.427124 0.000000 8 H 3.045247 1.752433 0.000000 9 C 3.062196 2.171303 2.171948 0.000000 10 C 3.750372 3.452463 2.741738 1.507903 0.000000 11 H 3.972643 2.447255 2.503912 1.084768 2.141412 12 H 2.899724 2.503915 3.055626 1.084000 2.141707 13 C 3.805133 4.285421 3.678121 2.493433 1.316278 14 H 4.613990 3.972633 2.899706 2.205960 1.076283 15 H 4.690216 5.252523 4.416322 3.478402 2.093375 16 H 3.328747 4.296966 4.062046 2.743004 2.090730 11 12 13 14 15 11 H 0.000000 12 H 1.752434 0.000000 13 C 3.320286 2.682607 0.000000 14 H 2.427130 3.045249 2.073572 0.000000 15 H 4.208048 3.742543 1.073840 2.419984 0.000000 16 H 3.699321 2.535874 1.072831 3.040719 1.822981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385620 3.1543162 2.1495753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3022551740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686056314 A.U. after 9 cycles Convg = 0.8034D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005278037 -0.000662221 -0.000014758 2 6 0.001439533 -0.000354489 -0.000275949 3 1 0.000590065 -0.000224473 0.000018239 4 1 0.000559920 0.000058186 -0.000010252 5 6 -0.000436139 0.001017722 -0.001104133 6 1 0.000018532 -0.000147933 -0.000011577 7 1 -0.000055739 0.000054640 -0.000286803 8 1 -0.000161140 0.000234859 -0.000050736 9 6 0.000443145 0.001014970 0.001103967 10 6 -0.001441880 -0.000344979 0.000276228 11 1 0.000056107 0.000054279 0.000286782 12 1 0.000162711 0.000233800 0.000050737 13 6 -0.005282488 -0.000627700 0.000014643 14 1 -0.000019590 -0.000147836 0.000011623 15 1 -0.000591590 -0.000220728 -0.000018222 16 1 -0.000559483 0.000061904 0.000010210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282488 RMS 0.001188967 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59753 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558013 1.169169 -0.328236 2 6 0 1.488864 0.006261 0.284397 3 1 0 2.060297 2.012196 0.107722 4 1 0 1.109279 1.328796 -1.289757 5 6 0 0.736143 -1.185094 -0.252468 6 1 0 1.936505 -0.114109 1.255819 7 1 0 1.211388 -2.105364 0.070319 8 1 0 0.736670 -1.174531 -1.336464 9 6 0 -0.743784 -1.180333 0.252384 10 6 0 -1.488790 0.015898 -0.284399 11 1 0 -1.224963 -2.097491 -0.070470 12 1 0 -0.744244 -1.169844 1.336380 13 6 0 -1.550430 1.179183 0.328322 14 1 0 -1.937190 -0.101505 -1.255834 15 1 0 -2.047250 2.025471 -0.107576 16 1 0 -1.100682 1.335833 1.289859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093210 0.000000 4 H 1.073017 2.090728 1.823298 0.000000 5 C 2.494748 1.508025 3.479337 2.744966 0.000000 6 H 2.073473 1.076352 2.419634 3.040763 2.205177 7 H 3.316860 2.140509 4.204325 3.695089 1.084872 8 H 2.680310 2.141788 3.740708 2.531337 1.084047 9 C 3.339993 2.528586 4.251592 3.479622 1.563676 10 C 3.258062 3.031508 4.090841 3.079677 2.528582 11 H 4.299124 3.452037 5.264429 4.321434 2.170606 12 H 3.679989 2.734348 4.415929 4.071283 2.171685 13 C 3.177041 3.258064 3.712132 3.116828 3.339990 14 H 3.832949 3.757894 4.723020 3.365693 3.054115 15 H 3.712125 4.090838 4.113207 3.441887 4.251588 16 H 3.116836 3.079685 3.441904 3.396822 3.479622 6 7 8 9 10 6 H 0.000000 7 H 2.428229 0.000000 8 H 3.046971 1.752383 0.000000 9 C 3.054123 2.170606 2.171684 0.000000 10 C 3.757901 3.452034 2.734343 1.508024 0.000000 11 H 3.960773 2.440429 2.510497 1.084872 2.140510 12 H 2.882270 2.510499 3.055686 1.084047 2.141788 13 C 3.832958 4.299122 3.679987 2.494746 1.316228 14 H 4.616717 3.960768 2.882258 2.205178 1.076352 15 H 4.723025 5.264425 4.415925 3.479335 2.093210 16 H 3.365709 4.321433 4.071285 2.744963 2.090728 11 12 13 14 15 11 H 0.000000 12 H 1.752383 0.000000 13 C 3.316859 2.680306 0.000000 14 H 2.428233 3.046973 2.073474 0.000000 15 H 4.204325 3.740705 1.073798 2.419636 0.000000 16 H 3.695085 2.531329 1.073017 3.040763 1.823299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7629421 3.0974676 2.1292173 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8767535105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686851280 A.U. after 9 cycles Convg = 0.6172D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 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 0.004590074 -0.000637197 0.000020198 2 6 0.001207180 -0.000293862 -0.000274809 3 1 0.000500009 -0.000201874 0.000028027 4 1 0.000508890 0.000042163 -0.000004643 5 6 -0.000399961 0.000918803 -0.001041225 6 1 -0.000006903 -0.000124470 -0.000012925 7 1 -0.000054974 0.000059424 -0.000269474 8 1 -0.000149405 0.000216840 -0.000036115 9 6 0.000406134 0.000916219 0.001041153 10 6 -0.001209113 -0.000285956 0.000274964 11 1 0.000055366 0.000059060 0.000269465 12 1 0.000150835 0.000215863 0.000036121 13 6 -0.004594245 -0.000607308 -0.000020285 14 1 0.000006035 -0.000124531 0.000012944 15 1 -0.000501349 -0.000198684 -0.000028021 16 1 -0.000508574 0.000045509 0.000004623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594245 RMS 0.001038854 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91181 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584879 1.165862 -0.328446 2 6 0 1.495629 0.003818 0.283118 3 1 0 2.096519 2.001349 0.111039 4 1 0 1.143822 1.332238 -1.292561 5 6 0 0.733613 -1.179479 -0.258595 6 1 0 1.936145 -0.123221 1.257024 7 1 0 1.209026 -2.103920 0.052121 8 1 0 0.725824 -1.159234 -1.342467 9 6 0 -0.741216 -1.174734 0.258510 10 6 0 -1.495572 0.013500 -0.283119 11 1 0 -1.222591 -2.096063 -0.052272 12 1 0 -0.733299 -1.154618 1.342383 13 6 0 -1.577317 1.176049 0.328531 14 1 0 -1.936892 -0.110619 -1.257036 15 1 0 -2.083546 2.014858 -0.110894 16 1 0 -1.135200 1.339501 1.292662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093038 0.000000 4 H 1.073188 2.090750 1.823578 0.000000 5 C 2.496028 1.508083 3.480203 2.747013 0.000000 6 H 2.073363 1.076422 2.419256 3.040809 2.204283 7 H 3.313241 2.139641 4.200518 3.690475 1.084968 8 H 2.678112 2.141919 3.739087 2.526786 1.084088 9 C 3.351660 2.528452 4.261689 3.499158 1.562863 10 C 3.289251 3.044339 4.124321 3.118404 2.528450 11 H 4.312576 3.451190 5.275600 4.346433 2.170122 12 H 3.681065 2.726195 4.414092 4.080560 2.171538 13 C 3.229738 3.289253 3.771670 3.171267 3.351660 14 H 3.859347 3.763957 4.753993 3.402043 3.044822 15 H 3.771666 4.124321 4.185974 3.504028 4.261688 16 H 3.171273 3.118411 3.504038 3.446356 3.499159 6 7 8 9 10 6 H 0.000000 7 H 2.429745 0.000000 8 H 3.048860 1.752367 0.000000 9 C 3.044827 2.170122 2.171538 0.000000 10 C 3.763962 3.451189 2.726192 1.508083 0.000000 11 H 3.947654 2.433870 2.517652 1.084968 2.139641 12 H 2.863040 2.517653 3.055729 1.084088 2.141919 13 C 3.859354 4.312576 3.681066 2.496027 1.316176 14 H 4.617475 3.947651 2.863032 2.204283 1.076422 15 H 4.753998 5.275598 4.414091 3.480202 2.093039 16 H 3.402056 4.346434 4.080563 2.747011 2.090749 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 C 3.313240 2.678110 0.000000 14 H 2.429747 3.048861 2.073363 0.000000 15 H 4.200518 3.739085 1.073761 2.419256 0.000000 16 H 3.690472 2.526782 1.073188 3.040809 1.823578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7885898 3.0426250 2.1095402 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4719679013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687546685 A.U. after 9 cycles Convg = 0.5270D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003981318 -0.000612503 0.000032126 2 6 0.001011005 -0.000229376 -0.000266218 3 1 0.000423511 -0.000181848 0.000031058 4 1 0.000459171 0.000026924 0.000001289 5 6 -0.000359504 0.000822033 -0.000950223 6 1 -0.000024321 -0.000101585 -0.000015827 7 1 -0.000054233 0.000063270 -0.000246011 8 1 -0.000134077 0.000195905 -0.000021110 9 6 0.000364929 0.000819671 0.000950210 10 6 -0.001012506 -0.000222803 0.000266297 11 1 0.000054645 0.000062906 0.000246010 12 1 0.000135356 0.000195030 0.000021120 13 6 -0.003985259 -0.000586660 -0.000032195 14 1 0.000023627 -0.000101753 0.000015831 15 1 -0.000424699 -0.000179133 -0.000031059 16 1 -0.000458966 0.000029921 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985259 RMS 0.000904647 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22611 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611645 1.162295 -0.328666 2 6 0 1.502100 0.001448 0.281752 3 1 0 2.131962 1.990275 0.114740 4 1 0 1.179241 1.335132 -1.295733 5 6 0 0.731017 -1.173699 -0.264877 6 1 0 1.934624 -0.131924 1.258467 7 1 0 1.206561 -2.102235 0.033493 8 1 0 0.714736 -1.143527 -1.348458 9 6 0 -0.738583 -1.168971 0.264792 10 6 0 -1.502058 0.011172 -0.281753 11 1 0 -1.220115 -2.094395 -0.033645 12 1 0 -0.722108 -1.138983 1.348375 13 6 0 -1.604105 1.172656 0.328751 14 1 0 -1.935430 -0.119332 -1.258479 15 1 0 -2.119062 2.004013 -0.114596 16 1 0 -1.170598 1.342625 1.295833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092857 0.000000 4 H 1.073343 2.090792 1.823822 0.000000 5 C 2.497287 1.508093 3.481018 2.749146 0.000000 6 H 2.073236 1.076493 2.418839 3.040854 2.203303 7 H 3.309442 2.138798 4.196618 3.685523 1.085056 8 H 2.676049 2.142078 3.737673 2.522359 1.084123 9 C 3.363119 2.528010 4.271228 3.519065 1.562145 10 C 3.320005 3.056567 4.156941 3.157592 2.528009 11 H 4.325729 3.449999 5.286111 4.371662 2.169808 12 H 3.681678 2.717604 4.411329 4.089949 2.171488 13 C 3.282279 3.320008 3.830470 3.226819 3.363120 14 H 3.884438 3.768755 4.783289 3.437735 3.034613 15 H 3.830469 4.156943 4.257228 3.566691 4.271228 16 H 3.226824 3.157599 3.566698 3.498287 3.519068 6 7 8 9 10 6 H 0.000000 7 H 2.431617 0.000000 8 H 3.050824 1.752371 0.000000 9 C 3.034616 2.169808 2.171488 0.000000 10 C 3.768758 3.449998 2.717602 1.508093 0.000000 11 H 3.933602 2.427618 2.525179 1.085056 2.138798 12 H 2.842618 2.525180 3.055724 1.084123 2.142078 13 C 3.884444 4.325729 3.681679 2.497286 1.316121 14 H 4.616546 3.933600 2.842613 2.203302 1.076493 15 H 4.783293 5.286111 4.411330 3.481018 2.092857 16 H 3.437745 4.371664 4.089952 2.749145 2.090792 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 C 3.309441 2.676047 0.000000 14 H 2.431619 3.050825 2.073236 0.000000 15 H 4.196618 3.737672 1.073727 2.418839 0.000000 16 H 3.685521 2.522356 1.073343 3.040854 1.823822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8155786 2.9894898 2.0904193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0847637353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688151961 A.U. after 9 cycles Convg = 0.5074D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003439892 -0.000588148 0.000025700 2 6 0.000847922 -0.000162504 -0.000250796 3 1 0.000358080 -0.000163717 0.000028858 4 1 0.000410750 0.000012417 0.000006736 5 6 -0.000314285 0.000728512 -0.000837137 6 1 -0.000034890 -0.000079391 -0.000019268 7 1 -0.000052874 0.000065412 -0.000217508 8 1 -0.000115989 0.000172767 -0.000007264 9 6 0.000319038 0.000726423 0.000837154 10 6 -0.000848982 -0.000157022 0.000250833 11 1 0.000053298 0.000065056 0.000217510 12 1 0.000117110 0.000172011 0.000007274 13 6 -0.003443640 -0.000565866 -0.000025756 14 1 0.000034356 -0.000079623 0.000019265 15 1 -0.000359138 -0.000161413 -0.000028864 16 1 -0.000410647 0.000015086 -0.000006738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443640 RMS 0.000783914 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54041 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638385 1.158432 -0.329036 2 6 0 1.508330 -0.000777 0.280345 3 1 0 2.166841 1.978975 0.118479 4 1 0 1.215467 1.337303 -1.299350 5 6 0 0.728416 -1.167774 -0.271126 6 1 0 1.932138 -0.140017 1.260134 7 1 0 1.203973 -2.100266 0.014925 8 1 0 0.703724 -1.127675 -1.354254 9 6 0 -0.735943 -1.163064 0.271041 10 6 0 -1.508303 0.008987 -0.280345 11 1 0 -1.217514 -2.092444 -0.015076 12 1 0 -0.710993 -1.123203 1.354173 13 6 0 -1.630869 1.168966 0.329121 14 1 0 -1.932997 -0.127440 -1.260146 15 1 0 -2.154013 1.992938 -0.118335 16 1 0 -1.206809 1.345030 1.299450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092666 0.000000 4 H 1.073482 2.090852 1.824032 0.000000 5 C 2.498526 1.508068 3.481794 2.751341 0.000000 6 H 2.073094 1.076562 2.418385 3.040896 2.202269 7 H 3.305471 2.137975 4.192618 3.680262 1.085136 8 H 2.674126 2.142243 3.736432 2.518136 1.084152 9 C 3.374444 2.527402 4.280402 3.539204 1.561510 10 C 3.350408 3.068313 4.188865 3.197142 2.527402 11 H 4.338540 3.448561 5.296050 4.396808 2.169613 12 H 3.682203 2.708937 4.408216 4.099575 2.171515 13 C 3.334862 3.350411 3.888841 3.283578 3.374445 14 H 3.908350 3.772517 4.811056 3.472728 3.023834 15 H 3.888840 4.188867 4.327362 3.630159 4.280403 16 H 3.283582 3.197147 3.630164 3.552639 3.539207 6 7 8 9 10 6 H 0.000000 7 H 2.433793 0.000000 8 H 3.052784 1.752380 0.000000 9 C 3.023836 2.169613 2.171515 0.000000 10 C 3.772520 3.448561 2.708937 1.508068 0.000000 11 H 3.918985 2.421686 2.532851 1.085136 2.137975 12 H 2.821637 2.532851 3.055653 1.084152 2.142243 13 C 3.908355 4.338541 3.682205 2.498526 1.316064 14 H 4.614242 3.918983 2.821634 2.202268 1.076562 15 H 4.811060 5.296051 4.408218 3.481794 2.092666 16 H 3.472736 4.396810 4.099579 2.751341 2.090852 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 C 3.305470 2.674125 0.000000 14 H 2.433794 3.052785 2.073094 0.000000 15 H 4.192617 3.736431 1.073697 2.418385 0.000000 16 H 3.680261 2.518134 1.073482 3.040896 1.824032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8440064 2.9377301 2.0717119 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7114136202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688675088 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 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 0.002955550 -0.000564282 0.000005607 2 6 0.000711969 -0.000094554 -0.000229600 3 1 0.000301604 -0.000146800 0.000023086 4 1 0.000363992 -0.000001421 0.000011139 5 6 -0.000265321 0.000638856 -0.000709735 6 1 -0.000040323 -0.000057955 -0.000022427 7 1 -0.000050330 0.000065291 -0.000185549 8 1 -0.000096283 0.000148364 0.000004106 9 6 0.000269461 0.000637079 0.000709765 10 6 -0.000712584 -0.000089970 0.000229617 11 1 0.000050752 0.000064951 0.000185552 12 1 0.000097242 0.000147738 -0.000004096 13 6 -0.002959132 -0.000545160 -0.000005656 14 1 0.000039936 -0.000058220 0.000022423 15 1 -0.000302548 -0.000144855 -0.000023094 16 1 -0.000363984 0.000000938 -0.000011138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959132 RMS 0.000674790 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85471 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665176 1.154227 -0.329718 2 6 0 1.514362 -0.002771 0.278953 3 1 0 2.201332 1.967466 0.121883 4 1 0 1.252491 1.338523 -1.303556 5 6 0 0.725878 -1.161728 -0.277145 6 1 0 1.928812 -0.147246 1.262055 7 1 0 1.201265 -2.097981 -0.003067 8 1 0 0.693131 -1.111960 -1.359681 9 6 0 -0.733367 -1.157035 0.277061 10 6 0 -1.514347 0.007032 -0.278954 11 1 0 -1.214792 -2.090178 0.002915 12 1 0 -0.700299 -1.107557 1.359601 13 6 0 -1.657688 1.164934 0.329803 14 1 0 -1.929719 -0.134692 -1.262067 15 1 0 -2.188578 1.981653 -0.121740 16 1 0 -1.243823 1.346489 1.303655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092470 0.000000 4 H 1.073608 2.090928 1.824211 0.000000 5 C 2.499738 1.508023 3.482534 2.753560 0.000000 6 H 2.072940 1.076630 2.417905 3.040934 2.201218 7 H 3.301329 2.137164 4.188509 3.674705 1.085211 8 H 2.672320 2.142392 3.735313 2.514140 1.084174 9 C 3.385723 2.526779 4.289410 3.559464 1.560949 10 C 3.380533 3.079680 4.220218 3.236984 2.526779 11 H 4.350979 3.446990 5.305518 4.421576 2.169482 12 H 3.683061 2.700570 4.405358 4.109635 2.171602 13 C 3.387699 3.380535 3.947064 3.341726 3.385724 14 H 3.931139 3.775426 4.837351 3.506928 3.012818 15 H 3.947064 4.220220 4.396688 3.694761 4.289411 16 H 3.341729 3.236989 3.694765 3.609597 3.559467 6 7 8 9 10 6 H 0.000000 7 H 2.436232 0.000000 8 H 3.054682 1.752381 0.000000 9 C 3.012819 2.169482 2.171602 0.000000 10 C 3.775428 3.446990 2.700569 1.508023 0.000000 11 H 3.904185 2.416077 2.540423 1.085211 2.137164 12 H 2.800703 2.540423 3.055514 1.084174 2.142392 13 C 3.931144 4.350980 3.683063 2.499738 1.316005 14 H 4.610815 3.904184 2.800701 2.201218 1.076630 15 H 4.837355 5.305519 4.405359 3.482534 2.092470 16 H 3.506935 4.421578 4.109638 2.753560 2.090928 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 C 3.301328 2.672320 0.000000 14 H 2.436232 3.054682 2.072940 0.000000 15 H 4.188508 3.735313 1.073669 2.417906 0.000000 16 H 3.674704 2.514139 1.073608 3.040934 1.824211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8739740 2.8870422 2.0532875 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3482788431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689123205 A.U. after 9 cycles Convg = 0.6677D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520102 -0.000541375 -0.000023425 2 6 0.000596115 -0.000026583 -0.000204185 3 1 0.000252421 -0.000130475 0.000015413 4 1 0.000319595 -0.000014694 0.000014385 5 6 -0.000214682 0.000553407 -0.000576649 6 1 -0.000042600 -0.000037273 -0.000024956 7 1 -0.000046232 0.000062630 -0.000152008 8 1 -0.000076253 0.000123716 0.000012097 9 6 0.000218256 0.000551963 0.000576682 10 6 -0.000596288 -0.000022755 0.000204196 11 1 0.000046636 0.000062319 0.000152011 12 1 0.000077051 0.000123221 -0.000012088 13 6 -0.002523537 -0.000525080 0.000023381 14 1 0.000042352 -0.000037553 0.000024952 15 1 -0.000253259 -0.000128844 -0.000015421 16 1 -0.000319676 -0.000012624 -0.000014384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523537 RMS 0.000576084 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16900 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692085 1.149623 -0.330905 2 6 0 1.520197 -0.004428 0.277649 3 1 0 2.235534 1.955795 0.124571 4 1 0 1.290376 1.338493 -1.308573 5 6 0 0.723482 -1.155593 -0.282738 6 1 0 1.924641 -0.153284 1.264331 7 1 0 1.198476 -2.095355 -0.019944 8 1 0 0.683311 -1.096686 -1.364583 9 6 0 -0.730931 -1.150916 0.282654 10 6 0 -1.520193 0.005412 -0.277649 11 1 0 -1.211985 -2.087571 0.019792 12 1 0 -0.690381 -1.092347 1.364503 13 6 0 -1.684626 1.160505 0.330989 14 1 0 -1.925587 -0.140756 -1.264343 15 1 0 -2.222855 1.970203 -0.124429 16 1 0 -1.281707 1.346704 1.308672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092275 0.000000 4 H 1.073721 2.091018 1.824359 0.000000 5 C 2.500907 1.507968 3.483236 2.755752 0.000000 6 H 2.072782 1.076695 2.417420 3.040974 2.200188 7 H 3.297004 2.136362 4.184279 3.668832 1.085280 8 H 2.670584 2.142505 3.734248 2.510331 1.084192 9 C 3.397049 2.526269 4.298436 3.579782 1.560451 10 C 3.410394 3.090700 4.251031 3.277073 2.526269 11 H 4.363031 3.445402 5.314619 4.445704 2.169364 12 H 3.684696 2.692857 4.403360 4.120403 2.171730 13 C 3.440988 3.410396 4.005340 3.401540 3.397050 14 H 3.952713 3.777533 4.862051 3.540135 3.001834 15 H 4.005339 4.251032 4.465360 3.760857 4.298437 16 H 3.401543 3.277077 3.760860 3.669557 3.579785 6 7 8 9 10 6 H 0.000000 7 H 2.438917 0.000000 8 H 3.056483 1.752367 0.000000 9 C 3.001836 2.169364 2.171730 0.000000 10 C 3.777534 3.445402 2.692856 1.507968 0.000000 11 H 3.889571 2.410801 2.547646 1.085280 2.136362 12 H 2.780326 2.547646 3.055317 1.084192 2.142505 13 C 3.952717 4.363032 3.684698 2.500907 1.315948 14 H 4.606365 3.889570 2.780324 2.200188 1.076695 15 H 4.862054 5.314620 4.403361 3.483236 2.092275 16 H 3.540141 4.445706 4.120405 2.755752 2.091018 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 C 3.297003 2.670584 0.000000 14 H 2.438918 3.056484 2.072782 0.000000 15 H 4.184278 3.734248 1.073642 2.417420 0.000000 16 H 3.668831 2.510330 1.073721 3.040974 1.824359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9055542 2.8372111 2.0350578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9925241117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689503152 A.U. after 9 cycles Convg = 0.7941D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127672 -0.000520301 -0.000056766 2 6 0.000494029 0.000040767 -0.000176658 3 1 0.000209375 -0.000114287 0.000007369 4 1 0.000278483 -0.000027593 0.000017068 5 6 -0.000165069 0.000472465 -0.000446205 6 1 -0.000043623 -0.000017278 -0.000027149 7 1 -0.000040465 0.000057425 -0.000118763 8 1 -0.000057169 0.000099785 0.000016291 9 6 0.000168116 0.000471351 0.000446235 10 6 -0.000493766 0.000043934 0.000176668 11 1 0.000040835 0.000057153 0.000118766 12 1 0.000057812 0.000099414 -0.000016283 13 6 -0.002130979 -0.000506547 0.000056725 14 1 0.000043506 -0.000017564 0.000027146 15 1 -0.000210108 -0.000112933 -0.000007377 16 1 -0.000278650 -0.000025790 -0.000017069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130979 RMS 0.000487273 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48326 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719145 1.144558 -0.332811 2 6 0 1.525774 -0.005618 0.276515 3 1 0 2.269429 1.944048 0.126157 4 1 0 1.329269 1.336829 -1.314713 5 6 0 0.721310 -1.149422 -0.287708 6 1 0 1.919430 -0.157699 1.267130 7 1 0 1.195686 -2.092376 -0.035151 8 1 0 0.674618 -1.082186 -1.368820 9 6 0 -0.728719 -1.144760 0.287625 10 6 0 -1.525778 0.004258 -0.276516 11 1 0 -1.209176 -2.084612 0.035000 12 1 0 -0.681594 -1.077904 1.368742 13 6 0 -1.711717 1.155614 0.332895 14 1 0 -1.920406 -0.145205 -1.267142 15 1 0 -2.256826 1.958675 -0.126015 16 1 0 -1.320609 1.345291 1.314812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092087 0.000000 4 H 1.073826 2.091121 1.824479 0.000000 5 C 2.502010 1.507912 3.483894 2.757861 0.000000 6 H 2.072631 1.076759 2.416953 3.041022 2.199211 7 H 3.292470 2.135569 4.179912 3.662591 1.085348 8 H 2.668846 2.142567 3.733158 2.506617 1.084207 9 C 3.408512 2.525966 4.307632 3.600150 1.560004 10 C 3.439909 3.101275 4.281183 3.317362 2.525966 11 H 4.374687 3.443907 5.323448 4.468969 2.169215 12 H 3.687570 2.686118 4.402812 4.132243 2.171884 13 C 3.494868 3.439911 4.063730 3.463387 3.408513 14 H 3.972757 3.778693 4.884770 3.571985 2.991054 15 H 4.063729 4.281184 4.533298 3.828808 4.307633 16 H 3.463389 3.317365 3.828810 3.733139 3.600152 6 7 8 9 10 6 H 0.000000 7 H 2.441868 0.000000 8 H 3.058180 1.752332 0.000000 9 C 2.991055 2.169215 2.171884 0.000000 10 C 3.778694 3.443907 2.686118 1.507912 0.000000 11 H 3.875476 2.405897 2.554261 1.085348 2.135569 12 H 2.760875 2.554261 3.055090 1.084207 2.142567 13 C 3.972760 4.374688 3.687571 2.502010 1.315894 14 H 4.600764 3.875475 2.760873 2.199211 1.076759 15 H 4.884773 5.323449 4.402813 3.483894 2.092087 16 H 3.571990 4.468970 4.132246 2.757861 2.091121 11 12 13 14 15 11 H 0.000000 12 H 1.752333 0.000000 13 C 3.292469 2.668846 0.000000 14 H 2.441868 3.058180 2.072631 0.000000 15 H 4.179912 3.733158 1.073615 2.416953 0.000000 16 H 3.662590 2.506616 1.073826 3.041022 1.824479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9387547 2.7881646 2.0170043 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6427602184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689821891 A.U. after 9 cycles Convg = 0.9650D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.59D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001774698 -0.000502435 -0.000090063 2 6 0.000401682 0.000107253 -0.000149433 3 1 0.000171869 -0.000097914 0.000000216 4 1 0.000241644 -0.000040417 0.000020608 5 6 -0.000119163 0.000396443 -0.000325436 6 1 -0.000044931 0.000002213 -0.000030157 7 1 -0.000033193 0.000049923 -0.000087460 8 1 -0.000040088 0.000077367 0.000016784 9 6 0.000121719 0.000395636 0.000325462 10 6 -0.000400989 0.000109824 0.000149445 11 1 0.000033514 0.000049700 0.000087463 12 1 0.000040586 0.000077107 -0.000016778 13 6 -0.001777897 -0.000490965 0.000090026 14 1 0.000044941 0.000001919 0.000030156 15 1 -0.000172497 -0.000096803 -0.000000223 16 1 -0.000241896 -0.000038852 -0.000020609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777897 RMS 0.000408461 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79750 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746330 1.138965 -0.335676 2 6 0 1.530946 -0.006177 0.275643 3 1 0 2.302849 1.932368 0.126262 4 1 0 1.369373 1.333057 -1.322363 5 6 0 0.719446 -1.143297 -0.291860 6 1 0 1.912784 -0.159944 1.270683 7 1 0 1.193023 -2.089044 -0.048108 8 1 0 0.667405 -1.068846 -1.372270 9 6 0 -0.726815 -1.138647 0.291777 10 6 0 -1.530953 0.003732 -0.275643 11 1 0 -1.206491 -2.081297 0.047957 12 1 0 -0.674295 -1.064612 1.372192 13 6 0 -1.738938 1.150196 0.335759 14 1 0 -1.913775 -0.147493 -1.270695 15 1 0 -2.290320 1.947211 -0.126121 16 1 0 -1.360737 1.341778 1.322461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091914 0.000000 4 H 1.073928 2.091238 1.824573 0.000000 5 C 2.503024 1.507858 3.484495 2.759833 0.000000 6 H 2.072501 1.076824 2.416531 3.041092 2.198313 7 H 3.287687 2.134793 4.175389 3.655900 1.085416 8 H 2.667027 2.142565 3.731965 2.502876 1.084222 9 C 3.420184 2.525913 4.317105 3.620605 1.559591 10 C 3.468853 3.111148 4.310360 3.357770 2.525913 11 H 4.385934 3.442605 5.332083 4.491177 2.168998 12 H 3.692152 2.680633 4.404272 4.145603 2.172043 13 C 3.549372 3.468855 4.122101 3.527663 3.420185 14 H 3.990690 3.778523 4.904817 3.601911 2.980536 15 H 4.122101 4.310361 4.600121 3.898914 4.317105 16 H 3.527664 3.357773 3.898916 3.801141 3.620606 6 7 8 9 10 6 H 0.000000 7 H 2.445136 0.000000 8 H 3.059783 1.752279 0.000000 9 C 2.980537 2.168998 2.172043 0.000000 10 C 3.778524 3.442605 2.680633 1.507858 0.000000 11 H 3.862193 2.401449 2.559998 1.085416 2.134793 12 H 2.742573 2.559998 3.054873 1.084222 2.142565 13 C 3.990692 4.385935 3.692153 2.503024 1.315846 14 H 4.593616 3.862193 2.742571 2.198313 1.076824 15 H 4.904819 5.332084 4.404273 3.484495 2.091914 16 H 3.601915 4.491179 4.145605 2.759833 2.091238 11 12 13 14 15 11 H 0.000000 12 H 1.752279 0.000000 13 C 3.287686 2.667027 0.000000 14 H 2.445137 3.059783 2.072501 0.000000 15 H 4.175389 3.731965 1.073587 2.416531 0.000000 16 H 3.655899 2.502876 1.073928 3.041092 1.824573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9734728 2.7400167 1.9991968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2995093985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690086785 A.U. after 10 cycles Convg = 0.1961D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 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 0.001459680 -0.000489487 -0.000119603 2 6 0.000318217 0.000172891 -0.000124904 3 1 0.000139773 -0.000081251 -0.000005239 4 1 0.000210024 -0.000053592 0.000027407 5 6 -0.000079192 0.000326024 -0.000219356 6 1 -0.000047544 0.000021460 -0.000036093 7 1 -0.000024866 0.000040610 -0.000059360 8 1 -0.000025715 0.000057071 0.000014178 9 6 0.000081294 0.000325485 0.000219377 10 6 -0.000317099 0.000174924 0.000124919 11 1 0.000025128 0.000040444 0.000059363 12 1 0.000026083 0.000056904 -0.000014173 13 6 -0.001462805 -0.000480054 0.000119566 14 1 0.000047679 0.000021148 0.000036093 15 1 -0.000140295 -0.000080347 0.000005234 16 1 -0.000210362 -0.000052230 -0.000027409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462805 RMS 0.000340332 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11167 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773525 1.132785 -0.339733 2 6 0 1.535488 -0.005915 0.275121 3 1 0 2.335449 1.920960 0.124538 4 1 0 1.410879 1.326645 -1.331926 5 6 0 0.717974 -1.137336 -0.295000 6 1 0 1.904144 -0.159370 1.275241 7 1 0 1.190658 -2.085375 -0.058202 8 1 0 0.662021 -1.057120 -1.374820 9 6 0 -0.725305 -1.132696 0.294917 10 6 0 -1.535494 0.004023 -0.275121 11 1 0 -1.204103 -2.077645 0.058051 12 1 0 -0.668835 -1.052921 1.374744 13 6 0 -1.766172 1.144192 0.339816 14 1 0 -1.905131 -0.146974 -1.275253 15 1 0 -2.322993 1.936014 -0.124397 16 1 0 -1.402282 1.335633 1.332024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073558 2.091760 0.000000 4 H 1.074030 2.091374 1.824645 0.000000 5 C 2.503925 1.507806 3.485027 2.761618 0.000000 6 H 2.072406 1.076892 2.416178 3.041196 2.197515 7 H 3.282613 2.134049 4.170691 3.648664 1.085487 8 H 2.665057 2.142494 3.730603 2.498992 1.084241 9 C 3.432104 2.526106 4.326899 3.641189 1.559191 10 C 3.496839 3.119902 4.338037 3.398128 2.526106 11 H 4.396744 3.441590 5.340570 4.512134 2.168687 12 H 3.698901 2.676646 4.408254 4.160962 2.172190 13 C 3.604355 3.496840 4.180073 3.594672 3.432105 14 H 4.005683 3.776429 4.921208 3.629144 2.970251 15 H 4.180073 4.338038 4.665112 3.971304 4.326900 16 H 3.594673 3.398130 3.971305 3.874350 3.641190 6 7 8 9 10 6 H 0.000000 7 H 2.448801 0.000000 8 H 3.061315 1.752213 0.000000 9 C 2.970252 2.168687 2.172190 0.000000 10 C 3.776430 3.441590 2.676646 1.507806 0.000000 11 H 3.850003 2.397593 2.564568 1.085487 2.134049 12 H 2.725537 2.564568 3.054717 1.084241 2.142494 13 C 4.005685 4.396745 3.698902 2.503925 1.315806 14 H 4.584293 3.850003 2.725536 2.197515 1.076892 15 H 4.921210 5.340570 4.408255 3.485027 2.091760 16 H 3.629147 4.512135 4.160963 2.761618 2.091374 11 12 13 14 15 11 H 0.000000 12 H 1.752213 0.000000 13 C 3.282613 2.665057 0.000000 14 H 2.448801 3.061315 2.072406 0.000000 15 H 4.170691 3.730602 1.073558 2.416178 0.000000 16 H 3.648664 2.498992 1.074030 3.041195 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0094477 2.6930961 1.9818023 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9654168967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690305728 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 0.001182735 -0.000482895 -0.000142710 2 6 0.000245731 0.000237287 -0.000104914 3 1 0.000113133 -0.000064482 -0.000008800 4 1 0.000184451 -0.000067579 0.000040670 5 6 -0.000046553 0.000262123 -0.000130872 6 1 -0.000052027 0.000040695 -0.000047925 7 1 -0.000016281 0.000030354 -0.000035346 8 1 -0.000014331 0.000039361 0.000009666 9 6 0.000048244 0.000261804 0.000130890 10 6 -0.000244197 0.000238853 0.000104933 11 1 0.000016477 0.000030245 0.000035347 12 1 0.000014585 0.000039268 -0.000009662 13 6 -0.001185825 -0.000475252 0.000142675 14 1 0.000052287 0.000040352 0.000047925 15 1 -0.000113546 -0.000063751 0.000008795 16 1 -0.000184881 -0.000066382 -0.000040672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185825 RMS 0.000284043 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42577 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800497 1.125990 -0.345164 2 6 0 1.539128 -0.004642 0.275015 3 1 0 2.366729 1.910085 0.120711 4 1 0 1.453840 1.317084 -1.343705 5 6 0 0.716969 -1.131691 -0.296955 6 1 0 1.892921 -0.155317 1.280989 7 1 0 1.188782 -2.081410 -0.064843 8 1 0 0.658774 -1.047501 -1.376380 9 6 0 -0.724264 -1.127058 0.296873 10 6 0 -1.539125 0.005320 -0.275015 11 1 0 -1.202202 -2.073693 0.064692 12 1 0 -0.665526 -1.043324 1.376304 13 6 0 -1.793187 1.137571 0.345246 14 1 0 -1.893883 -0.142993 -1.281000 15 1 0 -2.354342 1.925341 -0.120571 16 1 0 -1.445304 1.326349 1.343802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073528 2.091629 0.000000 4 H 1.074139 2.091528 1.824700 0.000000 5 C 2.504692 1.507758 3.485477 2.763180 0.000000 6 H 2.072356 1.076966 2.415910 3.041344 2.196833 7 H 3.277223 2.133357 4.165816 3.640812 1.085564 8 H 2.662894 2.142355 3.729035 2.494887 1.084267 9 C 3.444249 2.526507 4.336992 3.661893 1.558783 10 C 3.523336 3.127023 4.363533 3.438119 2.526507 11 H 4.407057 3.440944 5.348914 4.531612 2.168265 12 H 3.708186 2.674359 4.415168 4.178719 2.172302 13 C 3.659421 3.523337 4.236991 3.664419 3.444250 14 H 4.016784 3.771722 4.932822 3.652808 2.960138 15 H 4.236991 4.363534 4.727257 4.045773 4.336993 16 H 3.664419 3.438121 4.045775 3.953203 3.661894 6 7 8 9 10 6 H 0.000000 7 H 2.452939 0.000000 8 H 3.062797 1.752144 0.000000 9 C 2.960139 2.168265 2.172302 0.000000 10 C 3.771723 3.440944 2.674359 1.507758 0.000000 11 H 3.839183 2.394503 2.567682 1.085564 2.133357 12 H 2.709851 2.567682 3.054678 1.084267 2.142355 13 C 4.016785 4.407058 3.708187 2.504692 1.315775 14 H 4.572070 3.839183 2.709850 2.196833 1.076966 15 H 4.932824 5.348915 4.415168 3.485477 2.091629 16 H 3.652810 4.531613 4.178720 2.763180 2.091528 11 12 13 14 15 11 H 0.000000 12 H 1.752144 0.000000 13 C 3.277223 2.662894 0.000000 14 H 2.452940 3.062797 2.072356 0.000000 15 H 4.165815 3.729035 1.073528 2.415910 0.000000 16 H 3.640811 2.494886 1.074139 3.041344 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0462373 2.6479375 1.9650712 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6450484675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487054 A.U. after 10 cycles Convg = 0.1986D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.63D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 0.000944985 -0.000482769 -0.000158169 2 6 0.000187703 0.000298757 -0.000090237 3 1 0.000091803 -0.000048291 -0.000011031 4 1 0.000165414 -0.000082513 0.000063621 5 6 -0.000021681 0.000205628 -0.000061102 6 1 -0.000058507 0.000059800 -0.000068762 7 1 -0.000008594 0.000020603 -0.000016046 8 1 -0.000005767 0.000024617 0.000005172 9 6 0.000023008 0.000205477 0.000061116 10 6 -0.000185772 0.000299949 0.000090259 11 1 0.000008727 0.000020545 0.000016047 12 1 0.000005926 0.000024579 -0.000005170 13 6 -0.000948080 -0.000476662 0.000158134 14 1 0.000058890 0.000059414 0.000068763 15 1 -0.000092112 -0.000047698 0.000011027 16 1 -0.000165942 -0.000081436 -0.000063624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948080 RMS 0.000240870 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73978 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826911 1.118605 -0.352013 2 6 0 1.541625 -0.002218 0.275341 3 1 0 2.396132 1.900007 0.114677 4 1 0 1.498057 1.304058 -1.357738 5 6 0 0.716477 -1.126517 -0.297619 6 1 0 1.878712 -0.147305 1.287938 7 1 0 1.187560 -2.077212 -0.067618 8 1 0 0.657842 -1.040413 -1.376907 9 6 0 -0.723738 -1.121887 0.297537 10 6 0 -1.541607 0.007760 -0.275341 11 1 0 -1.200952 -2.069503 0.067467 12 1 0 -0.664549 -1.036242 1.376832 13 6 0 -1.819648 1.130357 0.352095 14 1 0 -1.879623 -0.135073 -1.287949 15 1 0 -2.383810 1.915452 -0.114538 16 1 0 -1.489605 1.313608 1.357834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091520 0.000000 4 H 1.074254 2.091699 1.824747 0.000000 5 C 2.505314 1.507713 3.485839 2.764492 0.000000 6 H 2.072354 1.077047 2.415730 3.041538 2.196278 7 H 3.271529 2.132740 4.160787 3.632328 1.085652 8 H 2.660543 2.142159 3.727270 2.490556 1.084304 9 C 3.456521 2.527058 4.347284 3.682597 1.558349 10 C 3.547784 3.132039 4.386172 3.477288 2.527058 11 H 4.416781 3.440728 5.357075 4.549371 2.167728 12 H 3.720167 2.673890 4.425196 4.199017 2.172364 13 C 3.713934 3.547785 4.292032 3.736425 3.456521 14 H 4.023193 3.763836 4.938724 3.672151 2.950161 15 H 4.292032 4.386172 4.785460 4.121680 4.347284 16 H 3.736426 3.477289 4.121681 4.037394 3.682598 6 7 8 9 10 6 H 0.000000 7 H 2.457593 0.000000 8 H 3.064239 1.752083 0.000000 9 C 2.950161 2.167728 2.172364 0.000000 10 C 3.763837 3.440728 2.673890 1.507713 0.000000 11 H 3.829977 2.392342 2.569117 1.085652 2.132740 12 H 2.695605 2.569117 3.054802 1.084304 2.142159 13 C 4.023194 4.416782 3.720168 2.505314 1.315753 14 H 4.556361 3.829977 2.695605 2.196278 1.077047 15 H 4.938725 5.357075 4.425196 3.485839 2.091520 16 H 3.672153 4.549371 4.199017 2.764492 2.091699 11 12 13 14 15 11 H 0.000000 12 H 1.752083 0.000000 13 C 3.271528 2.660543 0.000000 14 H 2.457593 3.064240 2.072354 0.000000 15 H 4.160787 3.727270 1.073499 2.415730 0.000000 16 H 3.632327 2.490556 1.074254 3.041538 1.824747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0832838 2.6051753 1.9492806 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3438944161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639115 A.U. after 10 cycles Convg = 0.2173D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.60D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 0.000747665 -0.000486651 -0.000166317 2 6 0.000146451 0.000353374 -0.000080428 3 1 0.000075055 -0.000033905 -0.000013049 4 1 0.000152579 -0.000097638 0.000097324 5 6 -0.000003974 0.000157121 -0.000009752 6 1 -0.000066516 0.000077872 -0.000099834 7 1 -0.000003178 0.000013341 -0.000001857 8 1 0.000000518 0.000013112 0.000003078 9 6 0.000004988 0.000157089 0.000009763 10 6 -0.000144167 0.000354301 0.000080454 11 1 0.000003264 0.000013320 0.000001857 12 1 -0.000000433 0.000013115 -0.000003077 13 6 -0.000750791 -0.000481819 0.000166282 14 1 0.000067016 0.000077432 0.000099836 15 1 -0.000075272 -0.000033421 0.000013047 16 1 -0.000153204 -0.000096642 -0.000097328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750791 RMS 0.000211260 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05375 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852440 1.110709 -0.360136 2 6 0 1.542863 0.001381 0.276037 3 1 0 2.423248 1.890902 0.106578 4 1 0 1.543100 1.287587 -1.373692 5 6 0 0.716488 -1.121919 -0.297013 6 1 0 1.861482 -0.135248 1.295853 7 1 0 1.187065 -2.072851 -0.066486 8 1 0 0.659174 -1.036037 -1.376441 9 6 0 -0.723719 -1.117290 0.296932 10 6 0 -1.542822 0.011367 -0.276037 11 1 0 -1.200429 -2.065145 0.066336 12 1 0 -0.665853 -1.031857 1.376365 13 6 0 -1.845228 1.122625 0.360217 14 1 0 -1.862316 -0.123127 -1.295863 15 1 0 -2.410984 1.906523 -0.106440 16 1 0 -1.534752 1.297427 1.373787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091432 0.000000 4 H 1.074372 2.091874 1.824788 0.000000 5 C 2.505794 1.507676 3.486117 2.765547 0.000000 6 H 2.072388 1.077131 2.415624 3.041760 2.195850 7 H 3.265579 2.132217 4.155651 3.623271 1.085752 8 H 2.658059 2.141921 3.725356 2.486073 1.084354 9 C 3.468763 2.527698 4.357621 3.703092 1.557879 10 C 3.569794 3.134699 4.405537 3.515181 2.527698 11 H 4.425826 3.440953 5.364976 4.565243 2.167087 12 H 3.734679 2.675206 4.438178 4.221624 2.172366 13 C 3.767201 3.569795 4.344476 3.809779 3.468763 14 H 4.024593 3.752548 4.938544 3.686872 2.940326 15 H 4.344476 4.405538 4.838949 4.198070 4.357621 16 H 3.809780 3.515182 4.198070 4.125761 3.703092 6 7 8 9 10 6 H 0.000000 7 H 2.462745 0.000000 8 H 3.065635 1.752037 0.000000 9 C 2.940326 2.167087 2.172366 0.000000 10 C 3.752548 3.440953 2.675206 1.507676 0.000000 11 H 3.822501 2.391199 2.568811 1.085752 2.132217 12 H 2.682874 2.568811 3.055103 1.084354 2.141921 13 C 4.024594 4.425826 3.734679 2.505794 1.315737 14 H 4.536938 3.822501 2.682873 2.195850 1.077131 15 H 4.938544 5.364976 4.438179 3.486117 2.091432 16 H 3.686873 4.565244 4.221625 2.765547 2.091874 11 12 13 14 15 11 H 0.000000 12 H 1.752037 0.000000 13 C 3.265579 2.658059 0.000000 14 H 2.462745 3.065635 2.072388 0.000000 15 H 4.155651 3.725356 1.073474 2.415624 0.000000 16 H 3.623271 2.486073 1.074372 3.041760 1.824788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1201147 2.5653145 1.9346315 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0664929454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769529 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590658 -0.000490163 -0.000168501 2 6 0.000121144 0.000396162 -0.000074317 3 1 0.000061768 -0.000022657 -0.000015853 4 1 0.000144338 -0.000111151 0.000138682 5 6 0.000007972 0.000116850 0.000024910 6 1 -0.000074708 0.000093195 -0.000138467 7 1 -0.000000930 0.000010157 0.000007297 8 1 0.000005187 0.000004854 0.000005023 9 6 -0.000007218 0.000116899 -0.000024902 10 6 -0.000118583 0.000396926 0.000074346 11 1 0.000000996 0.000010151 -0.000007296 12 1 -0.000005155 0.000004888 -0.000005022 13 6 -0.000593811 -0.000486347 0.000168466 14 1 0.000075307 0.000092699 0.000138472 15 1 -0.000061913 -0.000022258 0.000015851 16 1 -0.000145051 -0.000110205 -0.000138687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593811 RMS 0.000193615 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36775 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876901 1.102404 -0.369231 2 6 0 1.542898 0.006051 0.276972 3 1 0 2.447993 1.882783 0.096778 4 1 0 1.588480 1.268039 -1.390941 5 6 0 0.716931 -1.117907 -0.295302 6 1 0 1.841578 -0.119499 1.304302 7 1 0 1.187251 -2.068378 -0.061855 8 1 0 0.662464 -1.034215 -1.375109 9 6 0 -0.724137 -1.113275 0.295221 10 6 0 -1.542826 0.016037 -0.276972 11 1 0 -1.200587 -2.060670 0.061705 12 1 0 -0.669131 -1.030014 1.375034 13 6 0 -1.869741 1.114477 0.369311 14 1 0 -1.842310 -0.107507 -1.304310 15 1 0 -2.435781 1.898563 -0.096641 16 1 0 -1.580257 1.278172 1.391034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315722 0.000000 3 H 1.073453 2.091361 0.000000 4 H 1.074483 2.092039 1.824823 0.000000 5 C 2.506148 1.507648 3.486322 2.766363 0.000000 6 H 2.072440 1.077209 2.415572 3.041982 2.195537 7 H 3.259441 2.131794 4.150459 3.613742 1.085860 8 H 2.655520 2.141655 3.723364 2.481558 1.084414 9 C 3.480822 2.528373 4.367854 3.723170 1.557374 10 C 3.589323 3.135067 4.421659 3.551551 2.528373 11 H 4.434149 3.441567 5.372540 4.579234 2.166363 12 H 3.751259 2.678104 4.453626 4.245995 2.172306 13 C 3.818759 3.589323 4.394018 3.883473 3.480823 14 H 4.021292 3.738045 4.932647 3.697290 2.930652 15 H 4.394018 4.421659 4.887627 4.274044 4.367854 16 H 3.883474 3.551552 4.274044 4.216679 3.723170 6 7 8 9 10 6 H 0.000000 7 H 2.468331 0.000000 8 H 3.066962 1.752007 0.000000 9 C 2.930653 2.166363 2.172306 0.000000 10 C 3.738046 3.441567 2.678104 1.507648 0.000000 11 H 3.816668 2.391045 2.566906 1.085860 2.131794 12 H 2.671647 2.566906 3.055560 1.084414 2.141655 13 C 4.021293 4.434149 3.751259 2.506148 1.315722 14 H 4.513982 3.816668 2.671647 2.195537 1.077209 15 H 4.932647 5.372540 4.453626 3.486322 2.091361 16 H 3.697291 4.579234 4.245995 2.766363 2.092039 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 C 3.259441 2.655520 0.000000 14 H 2.468331 3.066962 2.072440 0.000000 15 H 4.150458 3.723364 1.073453 2.415572 0.000000 16 H 3.613742 2.481558 1.074483 3.041982 1.824823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1565748 2.5285012 1.9211568 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8145615640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884443 A.U. after 10 cycles Convg = 0.2636D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.47D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470907 -0.000489800 -0.000166092 2 6 0.000108135 0.000424252 -0.000070932 3 1 0.000051024 -0.000015141 -0.000019580 4 1 0.000138225 -0.000121077 0.000181310 5 6 0.000015761 0.000084855 0.000045995 6 1 -0.000081206 0.000104126 -0.000178727 7 1 -0.000001575 0.000011029 0.000012189 8 1 0.000008699 -0.000000529 0.000010621 9 6 -0.000015213 0.000084957 -0.000045989 10 6 -0.000105392 0.000424933 0.000070963 11 1 0.000001647 0.000011020 -0.000012189 12 1 -0.000008702 -0.000000472 -0.000010621 13 6 -0.000474061 -0.000486758 0.000166057 14 1 0.000081876 0.000103585 0.000178733 15 1 -0.000051121 -0.000014813 0.000019579 16 1 -0.000139003 -0.000120167 -0.000181316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489800 RMS 0.000184302 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.68183 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900313 1.093779 -0.378941 2 6 0 1.541917 0.011609 0.277987 3 1 0 2.470617 1.875504 0.085734 4 1 0 1.633850 1.245958 -1.408777 5 6 0 0.717702 -1.114400 -0.292733 6 1 0 1.819557 -0.100688 1.312793 7 1 0 1.187985 -2.063811 -0.054423 8 1 0 0.667261 -1.034527 -1.373089 9 6 0 -0.724885 -1.109762 0.292652 10 6 0 -1.541809 0.021589 -0.277986 11 1 0 -1.201291 -2.056098 0.054273 12 1 0 -0.673930 -1.030295 1.373014 13 6 0 -1.893209 1.106002 0.379021 14 1 0 -1.820168 -0.088837 -1.312800 15 1 0 -2.458452 1.891429 -0.085597 16 1 0 -1.625769 1.256383 1.408868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091304 0.000000 4 H 1.074581 2.092186 1.824849 0.000000 5 C 2.506402 1.507629 3.486470 2.766978 0.000000 6 H 2.072495 1.077274 2.415552 3.042185 2.195315 7 H 3.253167 2.131462 4.145237 3.603837 1.085974 8 H 2.653005 2.141372 3.721363 2.477131 1.084479 9 C 3.492606 2.529047 4.377884 3.742714 1.556841 10 C 3.606659 3.133460 4.434959 3.586444 2.529047 11 H 4.441773 3.442477 5.379721 4.591526 2.165582 12 H 3.769319 2.682280 4.470899 4.271480 2.172194 13 C 3.868522 3.606660 4.440848 3.956760 3.492606 14 H 4.014057 3.720794 4.921928 3.704205 2.921147 15 H 4.440848 4.434960 4.932072 4.349066 4.377884 16 H 3.956761 3.586445 4.349066 4.308636 3.742714 6 7 8 9 10 6 H 0.000000 7 H 2.474270 0.000000 8 H 3.068192 1.751988 0.000000 9 C 2.921147 2.165582 2.172194 0.000000 10 C 3.720794 3.442477 2.682280 1.507629 0.000000 11 H 3.812220 2.391760 2.563681 1.085974 2.131462 12 H 2.661817 2.563681 3.056124 1.084479 2.141372 13 C 4.014058 4.441773 3.769319 2.506402 1.315710 14 H 4.487926 3.812220 2.661817 2.195315 1.077274 15 H 4.921929 5.379721 4.470899 3.486470 2.091304 16 H 3.704205 4.591526 4.271480 2.766978 2.092186 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 C 3.253166 2.653005 0.000000 14 H 2.474270 3.068192 2.072495 0.000000 15 H 4.145237 3.721363 1.073436 2.415552 0.000000 16 H 3.603837 2.477131 1.074581 3.042184 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1928912 2.4944907 1.9087193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5866027158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988235 A.U. after 10 cycles Convg = 0.2621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.38D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382122 -0.000484993 -0.000160031 2 6 0.000103149 0.000438823 -0.000069852 3 1 0.000042398 -0.000010875 -0.000023580 4 1 0.000132104 -0.000126501 0.000219442 5 6 0.000020651 0.000060748 0.000057284 6 1 -0.000084626 0.000110131 -0.000215057 7 1 -0.000003896 0.000014423 0.000014076 8 1 0.000011234 -0.000003698 0.000017877 9 6 -0.000020259 0.000060884 -0.000057279 10 6 -0.000100313 0.000439472 0.000069884 11 1 0.000003989 0.000014399 -0.000014075 12 1 -0.000011258 -0.000003624 -0.000017877 13 6 -0.000385246 -0.000482524 0.000159996 14 1 0.000085335 0.000109566 0.000215063 15 1 -0.000042467 -0.000010603 0.000023579 16 1 -0.000132918 -0.000125628 -0.000219449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484993 RMS 0.000179447 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99600 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922840 1.084886 -0.388955 2 6 0 1.540155 0.017860 0.278934 3 1 0 2.491557 1.868844 0.073866 4 1 0 1.679044 1.221879 -1.426595 5 6 0 0.718694 -1.111271 -0.289561 6 1 0 1.795989 -0.079479 1.320903 7 1 0 1.189109 -2.059139 -0.044934 8 1 0 0.673107 -1.036467 -1.370561 9 6 0 -0.725857 -1.106627 0.289480 10 6 0 -1.540008 0.027828 -0.278932 11 1 0 -1.202384 -2.051419 0.044785 12 1 0 -0.679788 -1.032197 1.370486 13 6 0 -1.915793 1.097255 0.389034 14 1 0 -1.796465 -0.067781 -1.320908 15 1 0 -2.479434 1.884904 -0.073730 16 1 0 -1.671117 1.232595 1.426685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074663 2.092315 1.824863 0.000000 5 C 2.506582 1.507621 3.486575 2.767437 0.000000 6 H 2.072547 1.077323 2.415550 3.042360 2.195165 7 H 3.246784 2.131209 4.139993 3.593620 1.086087 8 H 2.650570 2.141077 3.719404 2.472888 1.084544 9 C 3.504083 2.529702 4.387672 3.761702 1.556290 10 C 3.622263 3.130290 4.446045 3.620108 2.529702 11 H 4.448771 3.443583 5.386512 4.602398 2.164765 12 H 3.788317 2.687425 4.489398 4.297512 2.172040 13 C 3.916698 3.622263 4.485467 4.029255 3.504083 14 H 4.003799 3.701332 4.907447 3.708578 2.911799 15 H 4.485467 4.446045 4.973207 4.422984 4.387673 16 H 4.029255 3.620108 4.422984 4.400557 3.761702 6 7 8 9 10 6 H 0.000000 7 H 2.480497 0.000000 8 H 3.069310 1.751971 0.000000 9 C 2.911799 2.164765 2.172040 0.000000 10 C 3.701332 3.443583 2.687425 1.507621 0.000000 11 H 3.808840 2.393187 2.559452 1.086087 2.131209 12 H 2.653225 2.559452 3.056743 1.084544 2.141077 13 C 4.003799 4.448771 3.788317 2.506582 1.315700 14 H 4.459263 3.808840 2.653225 2.195165 1.077323 15 H 4.907448 5.386512 4.489398 3.486575 2.091258 16 H 3.708579 4.602398 4.297512 2.767437 2.092315 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 C 3.246784 2.650570 0.000000 14 H 2.480497 3.069310 2.072547 0.000000 15 H 4.139992 3.719404 1.073421 2.415549 0.000000 16 H 3.593620 2.472888 1.074663 3.042360 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2295365 2.4628144 1.8970897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3791002424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691083720 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.38D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 0.000316336 -0.000477186 -0.000150991 2 6 0.000102973 0.000443587 -0.000070851 3 1 0.000035668 -0.000008820 -0.000027118 4 1 0.000124881 -0.000127763 0.000250535 5 6 0.000023492 0.000043443 0.000062191 6 1 -0.000084642 0.000111817 -0.000244879 7 1 -0.000006655 0.000018578 0.000014164 8 1 0.000012873 -0.000005346 0.000024834 9 6 -0.000023211 0.000043598 -0.000062188 10 6 -0.000100106 0.000444236 0.000070883 11 1 0.000006774 0.000018535 -0.000014163 12 1 -0.000012908 -0.000005261 -0.000024834 13 6 -0.000319412 -0.000475143 0.000150956 14 1 0.000085362 0.000111250 0.000244886 15 1 -0.000035724 -0.000008592 0.000027118 16 1 -0.000125704 -0.000126935 -0.000250543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477186 RMS 0.000176432 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31023 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944689 1.075751 -0.399043 2 6 0 1.537830 0.024643 0.279700 3 1 0 2.511262 1.862582 0.061494 4 1 0 1.724022 1.196230 -1.443954 5 6 0 0.719821 -1.108395 -0.285997 6 1 0 1.771349 -0.056431 1.328316 7 1 0 1.190482 -2.054340 -0.034022 8 1 0 0.679626 -1.039580 -1.367671 9 6 0 -0.726965 -1.103744 0.285917 10 6 0 -1.537639 0.034596 -0.279698 11 1 0 -1.203727 -2.046611 0.033873 12 1 0 -0.686327 -1.035268 1.367596 13 6 0 -1.937700 1.088261 0.399122 14 1 0 -1.771676 -0.044892 -1.328320 15 1 0 -2.499179 1.878768 -0.061358 16 1 0 -1.716260 1.207236 1.444041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074731 2.092431 1.824868 0.000000 5 C 2.506707 1.507623 3.486649 2.767776 0.000000 6 H 2.072596 1.077358 2.415558 3.042512 2.195074 7 H 3.240300 2.131019 4.134715 3.583124 1.086198 8 H 2.648254 2.140774 3.717519 2.468892 1.084606 9 C 3.515267 2.530334 4.397223 3.780168 1.555730 10 C 3.636600 3.125945 4.455507 3.652851 2.530334 11 H 4.455231 3.444801 5.392930 4.612125 2.163931 12 H 3.807842 2.693288 4.508659 4.323676 2.171858 13 C 3.963606 3.636600 4.528447 4.100829 3.515267 14 H 3.991336 3.680135 4.890153 3.711288 2.902591 15 H 4.528447 4.455507 5.011973 4.495871 4.397223 16 H 4.100829 3.652851 4.495871 4.491790 3.780168 6 7 8 9 10 6 H 0.000000 7 H 2.486969 0.000000 8 H 3.070308 1.751951 0.000000 9 C 2.902591 2.163931 2.171858 0.000000 10 C 3.680135 3.444801 2.693288 1.507623 0.000000 11 H 3.806241 2.395184 2.554497 1.086198 2.131019 12 H 2.645720 2.554497 3.057373 1.084606 2.140774 13 C 3.991336 4.455231 3.807842 2.506707 1.315696 14 H 4.428417 3.806241 2.645720 2.195074 1.077358 15 H 4.890153 5.392930 4.508659 3.486649 2.091221 16 H 3.711288 4.612125 4.323676 2.767776 2.092431 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 C 3.240300 2.648254 0.000000 14 H 2.486969 3.070308 2.072596 0.000000 15 H 4.134714 3.717519 1.073407 2.415558 0.000000 16 H 3.583124 2.468892 1.074731 3.042512 1.824868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2670459 2.4329743 1.8860320 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1880718159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172559 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-15 1.45D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 0.000265890 -0.000467876 -0.000139516 2 6 0.000105714 0.000442199 -0.000073577 3 1 0.000030527 -0.000008024 -0.000029818 4 1 0.000116299 -0.000125779 0.000274797 5 6 0.000024867 0.000031368 0.000063167 6 1 -0.000081688 0.000110228 -0.000268248 7 1 -0.000009143 0.000022405 0.000013282 8 1 0.000013738 -0.000006021 0.000030501 9 6 -0.000024664 0.000031532 -0.000063165 10 6 -0.000102856 0.000442866 0.000073609 11 1 0.000009288 0.000022346 -0.000013281 12 1 -0.000013776 -0.000005930 -0.000030502 13 6 -0.000268907 -0.000466158 0.000139482 14 1 0.000082398 0.000109678 0.000268255 15 1 -0.000030578 -0.000007829 0.000029817 16 1 -0.000117108 -0.000125004 -0.000274805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467876 RMS 0.000173953 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62449 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966046 1.066383 -0.409050 2 6 0 1.535114 0.031836 0.280205 3 1 0 2.530111 1.856536 0.048838 4 1 0 1.768795 1.169317 -1.460555 5 6 0 0.721019 -1.105670 -0.282197 6 1 0 1.745992 -0.031957 1.334819 7 1 0 1.192003 -2.049391 -0.022157 8 1 0 0.686544 -1.043514 -1.364530 9 6 0 -0.728146 -1.101010 0.282117 10 6 0 -1.534876 0.041771 -0.280202 11 1 0 -1.205215 -2.041651 0.022009 12 1 0 -0.693270 -1.039157 1.364454 13 6 0 -1.959117 1.079030 0.409128 14 1 0 -1.746161 -0.020582 -1.334821 15 1 0 -2.518067 1.872844 -0.048703 16 1 0 -1.761206 1.180611 1.460641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092538 1.824867 0.000000 5 C 2.506790 1.507636 3.486698 2.768019 0.000000 6 H 2.072644 1.077381 2.415574 3.042646 2.195032 7 H 3.233710 2.130881 4.129388 3.572361 1.086304 8 H 2.646079 2.140467 3.715729 2.465179 1.084664 9 C 3.526184 2.530946 4.406556 3.798158 1.555169 10 C 3.650053 3.120736 4.463828 3.684947 2.530946 11 H 4.461231 3.446073 5.399004 4.620936 2.163095 12 H 3.827607 2.699688 4.528363 4.349690 2.171658 13 C 4.009549 3.650053 4.570284 4.171474 3.526184 14 H 3.977314 3.657570 4.870789 3.713029 2.893512 15 H 4.570284 4.463828 5.049146 4.567873 4.406556 16 H 4.171474 3.684947 4.567873 4.581967 3.798158 6 7 8 9 10 6 H 0.000000 7 H 2.493657 0.000000 8 H 3.071182 1.751925 0.000000 9 C 2.893512 2.163095 2.171658 0.000000 10 C 3.657571 3.446073 2.699688 1.507636 0.000000 11 H 3.804203 2.397638 2.549023 1.086304 2.130881 12 H 2.639191 2.549023 3.057983 1.084664 2.140467 13 C 3.977314 4.461231 3.827607 2.506790 1.315699 14 H 4.395706 3.804203 2.639191 2.195032 1.077381 15 H 4.870789 5.399004 4.528363 3.486698 2.091191 16 H 3.713030 4.620936 4.349690 2.768019 2.092538 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 C 3.233710 2.646079 0.000000 14 H 2.493658 3.071182 2.072644 0.000000 15 H 4.129388 3.715729 1.073393 2.415574 0.000000 16 H 3.572361 2.465179 1.074787 3.042646 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3059023 2.4045521 1.8753495 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0100279702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255604 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.48D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 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 0.000224527 -0.000457698 -0.000125986 2 6 0.000110411 0.000437005 -0.000077534 3 1 0.000026562 -0.000007857 -0.000031624 4 1 0.000106440 -0.000121415 0.000293585 5 6 0.000025187 0.000022922 0.000061677 6 1 -0.000076414 0.000106275 -0.000286364 7 1 -0.000011132 0.000025500 0.000011874 8 1 0.000013982 -0.000006081 0.000034707 9 6 -0.000025039 0.000023088 -0.000061675 10 6 -0.000107586 0.000437703 0.000077566 11 1 0.000011297 0.000025429 -0.000011873 12 1 -0.000014021 -0.000005988 -0.000034708 13 6 -0.000227479 -0.000456247 0.000125953 14 1 0.000077098 0.000105758 0.000286371 15 1 -0.000026612 -0.000007688 0.000031623 16 1 -0.000107222 -0.000120703 -0.000293594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457698 RMS 0.000171444 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.93877 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987055 1.056783 -0.418874 2 6 0 1.532135 0.039356 0.280396 3 1 0 2.548389 1.850573 0.036041 4 1 0 1.813381 1.141352 -1.476206 5 6 0 0.722247 -1.103017 -0.278268 6 1 0 1.720177 -0.006353 1.340267 7 1 0 1.193599 -2.044272 -0.009673 8 1 0 0.693671 -1.048015 -1.361214 9 6 0 -0.729356 -1.098349 0.278188 10 6 0 -1.531849 0.049272 -0.280393 11 1 0 -1.206778 -2.036520 0.009525 12 1 0 -0.700426 -1.043612 1.361138 13 6 0 -1.980188 1.069565 0.418951 14 1 0 -1.720181 0.004856 -1.340267 15 1 0 -2.536383 1.866997 -0.035906 16 1 0 -1.805972 1.152934 1.476289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092641 1.824862 0.000000 5 C 2.506840 1.507660 3.486729 2.768180 0.000000 6 H 2.072694 1.077393 2.415598 3.042767 2.195038 7 H 3.227005 2.130786 4.123998 3.561327 1.086406 8 H 2.644055 2.140159 3.714043 2.461769 1.084717 9 C 3.536861 2.531545 4.415698 3.815714 1.554612 10 C 3.662915 3.114896 4.471371 3.716608 2.531545 11 H 4.466836 3.447358 5.404764 4.628999 2.162265 12 H 3.847422 2.706502 4.548295 4.375365 2.171446 13 C 4.054767 3.662915 4.611356 4.241220 3.536861 14 H 3.962212 3.633910 4.849906 3.714320 2.884559 15 H 4.611356 4.471371 5.085308 4.639124 4.415698 16 H 4.241220 3.716608 4.639124 4.670876 3.815714 6 7 8 9 10 6 H 0.000000 7 H 2.500547 0.000000 8 H 3.071933 1.751889 0.000000 9 C 2.884559 2.162265 2.171446 0.000000 10 C 3.633910 3.447358 2.706502 1.507660 0.000000 11 H 3.802567 2.400466 2.543181 1.086406 2.130786 12 H 2.633564 2.543181 3.058549 1.084717 2.140159 13 C 3.962212 4.466836 3.847422 2.506840 1.315709 14 H 4.361359 3.802567 2.633564 2.195038 1.077393 15 H 4.849906 5.404764 4.548295 3.486729 2.091169 16 H 3.714320 4.628999 4.375365 2.768180 2.092641 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 C 3.227005 2.644055 0.000000 14 H 2.500547 3.071933 2.072694 0.000000 15 H 4.123998 3.714043 1.073380 2.415598 0.000000 16 H 3.561327 2.461769 1.074833 3.042767 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3465012 2.3772336 1.8648944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8422455447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333120 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187544 -0.000446509 -0.000110560 2 6 0.000116644 0.000429078 -0.000082195 3 1 0.000023359 -0.000007963 -0.000032614 4 1 0.000095417 -0.000115252 0.000308313 5 6 0.000024717 0.000016783 0.000058462 6 1 -0.000069359 0.000100551 -0.000300498 7 1 -0.000012637 0.000027820 0.000010131 8 1 0.000013739 -0.000005729 0.000037637 9 6 -0.000024608 0.000016946 -0.000058461 10 6 -0.000113870 0.000429816 0.000082226 11 1 0.000012816 0.000027739 -0.000010129 12 1 -0.000013776 -0.000005638 -0.000037637 13 6 -0.000190424 -0.000445296 0.000110528 14 1 0.000070006 0.000100079 0.000300505 15 1 -0.000023410 -0.000007814 0.000032613 16 1 -0.000096160 -0.000114611 -0.000308321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446509 RMS 0.000168641 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25305 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007824 1.046952 -0.428448 2 6 0 1.528990 0.047140 0.280237 3 1 0 2.566308 1.844592 0.023198 4 1 0 1.857791 1.112487 -1.490778 5 6 0 0.723476 -1.100379 -0.274287 6 1 0 1.694100 0.020169 1.344565 7 1 0 1.195220 -2.038967 0.003195 8 1 0 0.700875 -1.052900 -1.357778 9 6 0 -0.730568 -1.095703 0.274207 10 6 0 -1.528654 0.057036 -0.280233 11 1 0 -1.208365 -2.031204 -0.003343 12 1 0 -0.707661 -1.048450 1.357702 13 6 0 -2.001020 1.059867 0.428524 14 1 0 -1.693934 0.031209 -1.344563 15 1 0 -2.554340 1.861131 -0.023063 16 1 0 -1.850567 1.124355 1.490859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074872 2.092741 1.824855 0.000000 5 C 2.506859 1.507697 3.486743 2.768265 0.000000 6 H 2.072747 1.077397 2.415632 3.042881 2.195090 7 H 3.220176 2.130727 4.118532 3.550016 1.086502 8 H 2.642187 2.139850 3.712465 2.458667 1.084766 9 C 3.547321 2.532140 4.424673 3.832868 1.554063 10 C 3.675401 3.108603 4.478408 3.747987 2.532140 11 H 4.472094 3.448630 5.410236 4.636439 2.161447 12 H 3.867156 2.713643 4.568311 4.400571 2.171230 13 C 4.099438 3.675402 4.651942 4.310094 3.547321 14 H 3.946392 3.609359 4.827918 3.715547 2.875735 15 H 4.651942 4.478408 5.120884 4.709730 4.424673 16 H 4.310094 3.747987 4.709730 4.758384 3.832868 6 7 8 9 10 6 H 0.000000 7 H 2.507627 0.000000 8 H 3.072562 1.751843 0.000000 9 C 2.875735 2.161447 2.171230 0.000000 10 C 3.609359 3.448630 2.713643 1.507697 0.000000 11 H 3.801222 2.403607 2.537079 1.086502 2.130727 12 H 2.628797 2.537079 3.059056 1.084766 2.139850 13 C 3.946392 4.472094 3.867156 2.506859 1.315727 14 H 4.325541 3.801222 2.628797 2.195090 1.077397 15 H 4.827918 5.410236 4.568311 3.486743 2.091155 16 H 3.715547 4.636439 4.400571 2.768265 2.092741 11 12 13 14 15 11 H 0.000000 12 H 1.751843 0.000000 13 C 3.220176 2.642187 0.000000 14 H 2.507627 3.072562 2.072747 0.000000 15 H 4.118532 3.712465 1.073368 2.415632 0.000000 16 H 3.550016 2.458667 1.074872 3.042881 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3891629 2.3507893 1.8545585 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6826496619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691404905 A.U. after 10 cycles Convg = 0.2493D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 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 0.000151511 -0.000433725 -0.000093198 2 6 0.000124285 0.000418659 -0.000087073 3 1 0.000020572 -0.000008141 -0.000032865 4 1 0.000083265 -0.000107594 0.000320001 5 6 0.000023607 0.000011982 0.000053813 6 1 -0.000060867 0.000093371 -0.000311558 7 1 -0.000013735 0.000029421 0.000008110 8 1 0.000013101 -0.000005071 0.000039521 9 6 -0.000023529 0.000012137 -0.000053812 10 6 -0.000121578 0.000419446 0.000087103 11 1 0.000013925 0.000029332 -0.000008108 12 1 -0.000013133 -0.000004984 -0.000039522 13 6 -0.000154310 -0.000432744 0.000093166 14 1 0.000061468 0.000092953 0.000311565 15 1 -0.000020625 -0.000008010 0.000032865 16 1 -0.000083958 -0.000107031 -0.000320009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433725 RMS 0.000165392 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56732 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028433 1.036888 -0.437724 2 6 0 1.525759 0.055142 0.279702 3 1 0 2.584034 1.838516 0.010375 4 1 0 1.902023 1.082839 -1.504182 5 6 0 0.724686 -1.097710 -0.270311 6 1 0 1.667925 0.047440 1.347646 7 1 0 1.196832 -2.033464 0.016266 8 1 0 0.708055 -1.058026 -1.354268 9 6 0 -0.731761 -1.093026 0.270231 10 6 0 -1.525371 0.065016 -0.279698 11 1 0 -1.209941 -2.025690 -0.016414 12 1 0 -0.714874 -1.053529 1.354191 13 6 0 -2.021694 1.049936 0.437800 14 1 0 -1.667583 0.058310 -1.347642 15 1 0 -2.572105 1.855168 -0.010241 16 1 0 -1.894989 1.094992 1.504261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092839 1.824848 0.000000 5 C 2.506849 1.507747 3.486744 2.768276 0.000000 6 H 2.072805 1.077392 2.415678 3.042987 2.195188 7 H 3.213212 2.130697 4.112979 3.538418 1.086593 8 H 2.640477 2.139543 3.710998 2.455878 1.084811 9 C 3.557584 2.532741 4.433504 3.849642 1.553526 10 C 3.687687 3.102003 4.485160 3.779200 2.532741 11 H 4.477048 3.449870 5.415446 4.643353 2.160646 12 H 3.886713 2.721051 4.588307 4.425213 2.171012 13 C 4.143699 3.687687 4.692257 4.378119 3.557584 14 H 3.930153 3.584089 4.805163 3.717021 2.867050 15 H 4.692257 4.485160 5.156208 4.779767 4.433504 16 H 4.378119 3.779200 4.779767 4.844396 3.849642 6 7 8 9 10 6 H 0.000000 7 H 2.514888 0.000000 8 H 3.073067 1.751784 0.000000 9 C 2.867050 2.160646 2.171012 0.000000 10 C 3.584089 3.449870 2.721051 1.507747 0.000000 11 H 3.800084 2.407008 2.530798 1.086593 2.130697 12 H 2.624863 2.530798 3.059493 1.084811 2.139543 13 C 3.930153 4.477048 3.886713 2.506849 1.315753 14 H 4.288392 3.800084 2.624863 2.195188 1.077392 15 H 4.805163 5.415446 4.588307 3.486744 2.091149 16 H 3.717022 4.643353 4.425213 2.768276 2.092839 11 12 13 14 15 11 H 0.000000 12 H 1.751784 0.000000 13 C 3.213212 2.640477 0.000000 14 H 2.514888 3.073067 2.072805 0.000000 15 H 4.112979 3.710998 1.073356 2.415678 0.000000 16 H 3.538418 2.455878 1.074906 3.042987 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4341623 2.3250431 1.8442584 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5295644298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470372 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113917 -0.000418601 -0.000073733 2 6 0.000133341 0.000405557 -0.000091748 3 1 0.000017940 -0.000008264 -0.000032400 4 1 0.000069949 -0.000098561 0.000329186 5 6 0.000021925 0.000007844 0.000047781 6 1 -0.000051122 0.000084870 -0.000319985 7 1 -0.000014491 0.000030339 0.000005816 8 1 0.000012111 -0.000004160 0.000040509 9 6 -0.000021874 0.000007988 -0.000047780 10 6 -0.000130719 0.000406403 0.000091778 11 1 0.000014687 0.000030245 -0.000005813 12 1 -0.000012138 -0.000004079 -0.000040510 13 6 -0.000116618 -0.000417862 0.000073703 14 1 0.000051669 0.000084515 0.000319991 15 1 -0.000017993 -0.000008150 0.000032399 16 1 -0.000070584 -0.000098083 -0.000329193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418601 RMS 0.000161597 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88160 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048955 1.026591 -0.446665 2 6 0 1.522517 0.063318 0.278773 3 1 0 2.601717 1.832273 -0.002369 4 1 0 1.946069 1.052514 -1.516350 5 6 0 0.725859 -1.094970 -0.266390 6 1 0 1.641807 0.075307 1.349462 7 1 0 1.198405 -2.027756 0.029380 8 1 0 0.715124 -1.063265 -1.350724 9 6 0 -0.732917 -1.090278 0.266310 10 6 0 -1.522076 0.073171 -0.278768 11 1 0 -1.211478 -2.019971 -0.029527 12 1 0 -0.721977 -1.058722 1.350647 13 6 0 -2.042282 1.039772 0.446741 14 1 0 -1.641286 0.086008 -1.349456 15 1 0 -2.589828 1.849040 0.002503 16 1 0 -1.939231 1.064952 1.516427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315786 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074934 2.092934 1.824839 0.000000 5 C 2.506811 1.507811 3.486732 2.768213 0.000000 6 H 2.072868 1.077380 2.415741 3.043089 2.195332 7 H 3.206103 2.130689 4.107325 3.526521 1.086678 8 H 2.638926 2.139237 3.709641 2.453402 1.084851 9 C 3.567672 2.533361 4.442215 3.866058 1.553003 10 C 3.699927 3.095237 4.491826 3.810349 2.533361 11 H 4.481737 3.451068 5.420422 4.649830 2.159863 12 H 3.906012 2.728670 4.608193 4.449209 2.170795 13 C 4.187669 3.699927 4.732492 4.445316 3.567672 14 H 3.913772 3.558271 4.781962 3.719020 2.858517 15 H 4.732492 4.491826 5.191574 4.849302 4.442215 16 H 4.445316 3.810349 4.849302 4.928839 3.866058 6 7 8 9 10 6 H 0.000000 7 H 2.522320 0.000000 8 H 3.073449 1.751711 0.000000 9 C 2.858517 2.159863 2.170795 0.000000 10 C 3.558271 3.451068 2.728670 1.507811 0.000000 11 H 3.799083 2.410615 2.524409 1.086678 2.130689 12 H 2.621736 2.524409 3.059850 1.084851 2.139237 13 C 3.913772 4.481737 3.906012 2.506811 1.315786 14 H 4.250056 3.799083 2.621736 2.195332 1.077380 15 H 4.781962 5.420422 4.608193 3.486732 2.091152 16 H 3.719020 4.649830 4.449209 2.768213 2.092934 11 12 13 14 15 11 H 0.000000 12 H 1.751711 0.000000 13 C 3.206103 2.638926 0.000000 14 H 2.522320 3.073449 2.072868 0.000000 15 H 4.107325 3.709641 1.073344 2.415741 0.000000 16 H 3.526521 2.453402 1.074934 3.043089 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4817612 2.2998417 1.8339217 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3814594814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528611 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.58D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 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 0.000072868 -0.000400371 -0.000051964 2 6 0.000143832 0.000389417 -0.000095859 3 1 0.000015269 -0.000008225 -0.000031173 4 1 0.000055406 -0.000088185 0.000335947 5 6 0.000019698 0.000003899 0.000040336 6 1 -0.000040222 0.000075109 -0.000325778 7 1 -0.000014924 0.000030542 0.000003253 8 1 0.000010791 -0.000003031 0.000040638 9 6 -0.000019672 0.000004029 -0.000040336 10 6 -0.000141314 0.000390331 0.000095888 11 1 0.000015121 0.000030445 -0.000003250 12 1 -0.000010810 -0.000002958 -0.000040638 13 6 -0.000075453 -0.000399896 0.000051935 14 1 0.000040706 0.000074824 0.000325784 15 1 -0.000015322 -0.000008129 0.000031173 16 1 -0.000055975 -0.000087801 -0.000335953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400371 RMS 0.000157212 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19588 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.069465 1.016061 -0.455235 2 6 0 1.519344 0.071623 0.277434 3 1 0 2.619514 1.825788 -0.014970 4 1 0 1.989916 1.021626 -1.527231 5 6 0 0.726980 -1.092113 -0.262578 6 1 0 1.615923 0.103609 1.349980 7 1 0 1.199913 -2.021837 0.042366 8 1 0 0.721987 -1.068482 -1.347196 9 6 0 -0.734019 -1.087413 0.262498 10 6 0 -1.518850 0.081455 -0.277429 11 1 0 -1.212947 -2.014041 -0.042512 12 1 0 -0.728874 -1.063894 1.347118 13 6 0 -2.062859 1.029373 0.455309 14 1 0 -1.615220 0.114142 -1.349972 15 1 0 -2.607667 1.842669 0.015104 16 1 0 -1.983276 1.034347 1.527305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093026 1.824830 0.000000 5 C 2.506747 1.507891 3.486709 2.768076 0.000000 6 H 2.072937 1.077360 2.415820 3.043184 2.195521 7 H 3.198836 2.130697 4.101558 3.514314 1.086758 8 H 2.637539 2.138934 3.708401 2.451246 1.084887 9 C 3.577607 2.534015 4.450834 3.882139 1.552497 10 C 3.712291 3.088461 4.498626 3.841531 2.534015 11 H 4.486211 3.452213 5.425201 4.655963 2.159097 12 H 3.924970 2.736441 4.627878 4.472482 2.170582 13 C 4.231474 3.712291 4.772846 4.511708 3.577607 14 H 3.897552 3.532102 4.758669 3.721821 2.850154 15 H 4.772846 4.498626 5.227295 4.918401 4.450834 16 H 4.511708 3.841531 4.918401 5.011647 3.882139 6 7 8 9 10 6 H 0.000000 7 H 2.529909 0.000000 8 H 3.073707 1.751622 0.000000 9 C 2.850154 2.159097 2.170582 0.000000 10 C 3.532102 3.452213 2.736441 1.507891 0.000000 11 H 3.798155 2.414365 2.517985 1.086758 2.130697 12 H 2.619378 2.517985 3.060122 1.084887 2.138934 13 C 3.897552 4.486211 3.924970 2.506747 1.315827 14 H 4.210716 3.798155 2.619378 2.195521 1.077360 15 H 4.758669 5.425201 4.627878 3.486709 2.091165 16 H 3.721821 4.655963 4.472482 2.768076 2.093026 11 12 13 14 15 11 H 0.000000 12 H 1.751622 0.000000 13 C 3.198836 2.637539 0.000000 14 H 2.529909 3.073707 2.072937 0.000000 15 H 4.101558 3.708401 1.073334 2.415820 0.000000 16 H 3.514314 2.451246 1.074958 3.043184 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5322412 2.2750300 1.8234750 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2367213528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578446 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026877 -0.000378324 -0.000027728 2 6 0.000155659 0.000369889 -0.000099100 3 1 0.000012410 -0.000007909 -0.000029086 4 1 0.000039601 -0.000076490 0.000339929 5 6 0.000016951 -0.000000209 0.000031490 6 1 -0.000028253 0.000064156 -0.000328522 7 1 -0.000015000 0.000029922 0.000000466 8 1 0.000009150 -0.000001735 0.000039831 9 6 -0.000016952 -0.000000098 -0.000031490 10 6 -0.000153266 0.000370880 0.000099127 11 1 0.000015193 0.000029825 -0.000000464 12 1 -0.000009161 -0.000001673 -0.000039832 13 6 -0.000029320 -0.000378144 0.000027701 14 1 0.000028667 0.000063948 0.000328526 15 1 -0.000012460 -0.000007831 0.000029085 16 1 -0.000040094 -0.000076207 -0.000339935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378324 RMS 0.000152266 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 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 0.957834 1.206740 -0.253885 2 6 0 1.412645 -0.011292 0.277246 3 1 0 1.308799 2.120530 0.195108 4 1 0 0.836595 1.277505 -1.320559 5 6 0 0.995445 -1.205986 -0.259380 6 1 0 1.804618 -0.008017 1.279175 7 1 0 1.294367 -2.130698 0.201545 8 1 0 0.807434 -1.278999 -1.313920 9 6 0 -1.003567 -1.199643 0.259473 10 6 0 -1.412633 -0.002276 -0.277483 11 1 0 -1.307690 -2.122503 -0.201747 12 1 0 -0.816388 -1.273815 1.314076 13 6 0 -0.949883 1.212588 0.254061 14 1 0 -1.803211 0.003448 -1.279946 15 1 0 -1.293953 2.128968 -0.194923 16 1 0 -0.828675 1.282016 1.320807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404477 0.000000 3 H 1.076932 2.135930 0.000000 4 H 1.075872 2.132091 1.797474 0.000000 5 C 2.413025 1.374524 3.372011 2.705376 0.000000 6 H 2.131420 1.075878 2.439621 3.057491 2.111171 7 H 3.385138 2.124053 4.251257 3.760612 1.075592 8 H 2.706509 2.122539 3.753042 2.556679 1.073654 9 C 3.146635 2.692689 4.046569 3.466837 2.065261 10 C 2.661088 2.879236 3.483653 2.790139 2.692227 11 H 4.027304 3.476617 5.000683 4.172500 2.479467 12 H 3.429215 2.763614 4.158134 4.022796 2.400647 13 C 1.974191 2.660819 2.435052 2.382257 3.146018 14 H 3.181837 3.573065 4.042577 2.931459 3.215084 15 H 2.434035 3.482719 2.631827 2.555637 4.045667 16 H 2.382632 2.790194 2.557166 3.122492 3.466203 6 7 8 9 10 6 H 0.000000 7 H 2.434628 0.000000 8 H 3.055145 1.805305 0.000000 9 C 3.216468 2.480065 2.400330 0.000000 10 C 3.574062 3.476708 2.762774 1.374534 0.000000 11 H 4.043593 2.633138 2.534201 1.075586 2.124173 12 H 2.910865 2.535204 3.089204 1.073651 2.122588 13 C 3.182454 4.027031 3.428518 2.412834 1.404483 14 H 4.423309 4.042819 2.908830 2.111082 1.075879 15 H 4.042377 5.000134 4.157189 3.372009 2.136142 16 H 2.932602 4.172131 4.022118 2.704745 2.131888 11 12 13 14 15 11 H 0.000000 12 H 1.805372 0.000000 13 C 3.385058 2.706225 0.000000 14 H 2.434691 3.055187 2.131518 0.000000 15 H 4.251498 3.752876 1.076904 2.440175 0.000000 16 H 3.760103 2.555869 1.075852 3.057511 1.797568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905948 4.0339306 2.4715368 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7674978363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620542614 A.U. after 13 cycles Convg = 0.8038D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.10D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012578227 0.002270349 0.001472651 2 6 -0.000086626 -0.003521410 0.000436830 3 1 -0.000096299 -0.000173283 -0.000125157 4 1 0.000400625 0.000067767 0.000244091 5 6 0.012673324 0.001210040 -0.002305930 6 1 0.000094522 -0.000145344 -0.000036886 7 1 -0.000006145 0.000064173 0.000024839 8 1 -0.000446807 0.000163298 0.000463169 9 6 -0.012593795 0.001299043 0.002269414 10 6 0.000127342 -0.003519355 -0.000443944 11 1 -0.000029349 0.000071704 -0.000009805 12 1 0.000440667 0.000159786 -0.000459696 13 6 0.012605249 0.002252802 -0.001490873 14 1 -0.000133546 -0.000125589 0.000051528 15 1 0.000016949 -0.000178859 0.000144186 16 1 -0.000387886 0.000104878 -0.000234418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673324 RMS 0.003794894 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 0.935012 1.210568 -0.250577 2 6 0 1.412486 -0.017805 0.277791 3 1 0 1.308264 2.119223 0.192875 4 1 0 0.844619 1.279465 -1.321606 5 6 0 1.018411 -1.203370 -0.262915 6 1 0 1.806461 -0.010775 1.278859 7 1 0 1.296223 -2.131754 0.202651 8 1 0 0.796618 -1.276212 -1.310023 9 6 0 -1.026425 -1.196859 0.262948 10 6 0 -1.412447 -0.008757 -0.277987 11 1 0 -1.309950 -2.123452 -0.202716 12 1 0 -0.805465 -1.271058 1.310142 13 6 0 -0.927065 1.216370 0.250731 14 1 0 -1.805681 0.000879 -1.279328 15 1 0 -1.294299 2.127578 -0.192533 16 1 0 -0.836456 1.284347 1.321793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 H 1.077785 2.141252 0.000000 4 H 1.077042 2.136224 1.792711 0.000000 5 C 2.415410 1.361331 3.366212 2.704718 0.000000 6 H 2.142493 1.075826 2.442222 3.058149 2.102468 7 H 3.392198 2.118476 4.251005 3.763472 1.075094 8 H 2.706594 2.117554 3.748261 2.556154 1.072816 9 C 3.147483 2.708999 4.056116 3.484795 2.111380 10 C 2.645387 2.879101 3.486012 2.800537 2.708579 11 H 4.019682 3.475097 5.001183 4.180183 2.504285 12 H 3.409336 2.748763 4.148510 4.019209 2.409483 13 C 1.928387 2.645264 2.411470 2.369618 3.147039 14 H 3.167503 3.575132 4.043688 2.942900 3.234008 15 H 2.411245 3.485766 2.630959 2.563020 4.055712 16 H 2.369787 2.800586 2.563454 3.132666 3.484331 6 7 8 9 10 6 H 0.000000 7 H 2.432513 0.000000 8 H 3.053428 1.808242 0.000000 9 C 3.234828 2.504467 2.409153 0.000000 10 C 3.575632 3.474914 2.748001 1.361326 0.000000 11 H 4.046046 2.637524 2.526178 1.075084 2.118515 12 H 2.900250 2.526742 3.071149 1.072821 2.117542 13 C 3.167822 4.019360 3.408812 2.415305 1.419886 14 H 4.426288 4.045516 2.898942 2.102482 1.075829 15 H 4.043793 5.000889 4.148072 3.366170 2.141306 16 H 2.943500 4.179778 4.018687 2.704371 2.136161 11 12 13 14 15 11 H 0.000000 12 H 1.808264 0.000000 13 C 3.392143 2.706370 0.000000 14 H 2.432618 3.053459 2.142537 0.000000 15 H 4.251072 3.748029 1.077796 2.442434 0.000000 16 H 3.763166 2.555619 1.077035 3.058189 1.792720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882973 4.0314461 2.4697571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7513475955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623959224 A.U. after 10 cycles Convg = 0.7402D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.30D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 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 -0.022837082 0.003842621 0.003335728 2 6 -0.000022762 -0.005633359 0.000725027 3 1 -0.000094672 -0.000240013 -0.000237436 4 1 0.000534331 0.000132565 0.000222596 5 6 0.022736264 0.001792552 -0.003975408 6 1 0.000156966 -0.000215386 -0.000030848 7 1 0.000343705 0.000023688 -0.000010518 8 1 -0.000821178 0.000261351 0.000662249 9 6 -0.022690739 0.001954959 0.003956058 10 6 -0.000003743 -0.005617889 -0.000699784 11 1 -0.000352132 0.000023209 0.000009873 12 1 0.000830182 0.000255854 -0.000664887 13 6 0.022835294 0.003740197 -0.003356571 14 1 -0.000172650 -0.000211364 0.000040495 15 1 0.000084365 -0.000250114 0.000242560 16 1 -0.000526148 0.000141130 -0.000219131 ------------------------------------------------------------------- Cartesian Forces: Max 0.022837082 RMS 0.006819790 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # 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 0.911969 1.214292 -0.246921 2 6 0 1.412395 -0.023393 0.278502 3 1 0 1.307047 2.117695 0.190591 4 1 0 0.849944 1.281109 -1.321325 5 6 0 1.041402 -1.201511 -0.266641 6 1 0 1.808865 -0.012956 1.278501 7 1 0 1.302028 -2.132615 0.202508 8 1 0 0.786423 -1.273536 -1.305489 9 6 0 -1.049379 -1.194843 0.266656 10 6 0 -1.412388 -0.014334 -0.278677 11 1 0 -1.315819 -2.124261 -0.202564 12 1 0 -0.795181 -1.268453 1.305591 13 6 0 -0.904014 1.219974 0.247066 14 1 0 -1.808226 -0.001268 -1.278897 15 1 0 -1.293184 2.126034 -0.190242 16 1 0 -0.841711 1.286068 1.321498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434699 0.000000 3 H 1.078722 2.145481 0.000000 4 H 1.078265 2.139515 1.787375 0.000000 5 C 2.419349 1.350104 3.361066 2.704149 0.000000 6 H 2.153479 1.075776 2.444391 3.058305 2.095024 7 H 3.399400 2.113475 4.250331 3.765629 1.074701 8 H 2.706587 2.112753 3.742961 2.555483 1.072104 9 C 3.148742 2.726310 4.065888 3.501350 2.157733 10 C 2.629290 2.879224 3.487276 2.807746 2.725916 11 H 4.013844 3.476812 5.002819 4.187924 2.532205 12 H 3.389495 2.734680 4.138670 4.013401 2.418559 13 C 1.881980 2.629201 2.387024 2.353711 3.148353 14 H 3.153097 3.577483 4.044048 2.951637 3.253556 15 H 2.386877 3.487107 2.627985 2.566368 4.065549 16 H 2.353823 2.807762 2.566655 3.137871 3.500907 6 7 8 9 10 6 H 0.000000 7 H 2.430556 0.000000 8 H 3.051468 1.810503 0.000000 9 C 3.254266 2.532320 2.418264 0.000000 10 C 3.577888 3.476595 2.733990 1.350099 0.000000 11 H 4.051520 2.649014 2.521825 1.074698 2.113507 12 H 2.891032 2.522272 3.052742 1.072110 2.112738 13 C 3.153361 4.013535 3.389040 2.419268 1.434701 14 H 4.429873 4.051035 2.889909 2.095043 1.075778 15 H 4.044156 5.002547 4.138311 3.361016 2.145509 16 H 2.952096 4.187500 4.012911 2.703838 2.139458 11 12 13 14 15 11 H 0.000000 12 H 1.810525 0.000000 13 C 3.399361 2.706397 0.000000 14 H 2.430650 3.051491 2.153507 0.000000 15 H 4.250374 3.742735 1.078720 2.444556 0.000000 16 H 3.765354 2.554994 1.078264 3.058339 1.787380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849702 4.0273024 2.4668570 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7282839392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628948503 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.67D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 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 -0.029309348 0.004564430 0.004766351 2 6 -0.000122223 -0.006017130 0.001195601 3 1 -0.000292848 -0.000271014 -0.000258328 4 1 0.000359466 0.000147731 0.000300147 5 6 0.029284188 0.001488673 -0.005366532 6 1 0.000307325 -0.000205309 -0.000054684 7 1 0.000878136 -0.000036294 -0.000127900 8 1 -0.000915615 0.000298285 0.000773537 9 6 -0.029247540 0.001688100 0.005349029 10 6 0.000084664 -0.006005604 -0.001172227 11 1 -0.000882255 -0.000029371 0.000127977 12 1 0.000923654 0.000291951 -0.000776001 13 6 0.029322199 0.004406668 -0.004776301 14 1 -0.000319266 -0.000202135 0.000060990 15 1 0.000282901 -0.000273479 0.000258974 16 1 -0.000353437 0.000154498 -0.000300634 ------------------------------------------------------------------- Cartesian Forces: Max 0.029322199 RMS 0.008733361 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # 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 0.888937 1.217677 -0.242942 2 6 0 1.412226 -0.027874 0.279463 3 1 0 1.303760 2.116147 0.188716 4 1 0 0.852014 1.282411 -1.319792 5 6 0 1.064566 -1.200424 -0.270710 6 1 0 1.812261 -0.014371 1.277952 7 1 0 1.312406 -2.133474 0.200880 8 1 0 0.777987 -1.271177 -1.300781 9 6 0 -1.072517 -1.193599 0.270713 10 6 0 -1.412249 -0.018808 -0.279621 11 1 0 -1.326229 -2.125038 -0.200935 12 1 0 -0.786679 -1.266154 1.300870 13 6 0 -0.880971 1.223231 0.243081 14 1 0 -1.811714 -0.002653 -1.278301 15 1 0 -1.289968 2.124467 -0.188366 16 1 0 -0.843734 1.287419 1.319952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448494 0.000000 3 H 1.079655 2.148680 0.000000 4 H 1.079426 2.142032 1.781793 0.000000 5 C 2.424630 1.341056 3.356773 2.703741 0.000000 6 H 2.164160 1.075728 2.446245 3.058103 2.089049 7 H 3.406834 2.109429 4.249647 3.767316 1.074432 8 H 2.706608 2.108372 3.737513 2.554731 1.071531 9 C 3.150460 2.744621 4.075271 3.516270 2.204611 10 C 2.612604 2.879291 3.486270 2.811052 2.744250 11 H 4.010296 3.482530 5.005629 4.196104 2.564309 12 H 3.370528 2.722461 4.128775 4.006041 2.429258 13 C 1.835436 2.612535 2.360784 2.334376 3.150111 14 H 3.139218 3.580650 4.043220 2.957796 3.274581 15 H 2.360694 3.486157 2.621008 2.564619 4.074986 16 H 2.334449 2.811044 2.564803 3.137489 3.515846 6 7 8 9 10 6 H 0.000000 7 H 2.429102 0.000000 8 H 3.049451 1.812221 0.000000 9 C 3.275219 2.564391 2.428987 0.000000 10 C 3.580994 3.482303 2.721824 1.341052 0.000000 11 H 4.061053 2.669068 2.523185 1.074430 2.109454 12 H 2.884783 2.523565 3.035917 1.071537 2.108356 13 C 3.139445 4.010006 3.370122 2.424566 1.448494 14 H 4.434835 4.060603 2.883783 2.089068 1.075729 15 H 4.043333 5.005389 4.128474 3.356725 2.148699 16 H 2.958163 4.195684 4.005575 2.703460 2.141979 11 12 13 14 15 11 H 0.000000 12 H 1.812241 0.000000 13 C 3.406804 2.706445 0.000000 14 H 2.429183 3.049468 2.164180 0.000000 15 H 4.249678 3.737303 1.079654 2.446388 0.000000 16 H 3.767063 2.554281 1.079425 3.058135 1.781797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807753 4.0210293 2.4628196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6946429235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634812529 A.U. after 11 cycles Convg = 0.3007D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.69D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 -0.031973609 0.004433010 0.005690160 2 6 -0.000292407 -0.005147779 0.001618766 3 1 -0.000573431 -0.000260385 -0.000217416 4 1 0.000006710 0.000124136 0.000399523 5 6 0.032476195 0.000748289 -0.006295915 6 1 0.000455992 -0.000115365 -0.000083380 7 1 0.001561276 -0.000073693 -0.000312474 8 1 -0.000769962 0.000264231 0.000794056 9 6 -0.032448335 0.000967066 0.006280958 10 6 0.000256151 -0.005140049 -0.001597705 11 1 -0.001564190 -0.000062318 0.000312117 12 1 0.000776846 0.000258498 -0.000795928 13 6 0.031989216 0.004252375 -0.005698328 14 1 -0.000464756 -0.000111787 0.000088224 15 1 0.000566471 -0.000264164 0.000217420 16 1 -0.000002167 0.000127935 -0.000400079 ------------------------------------------------------------------- Cartesian Forces: Max 0.032476195 RMS 0.009578637 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25694 # 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 0.866251 1.220579 -0.238707 2 6 0 1.411938 -0.031228 0.280643 3 1 0 1.298148 2.114719 0.187358 4 1 0 0.850774 1.283317 -1.317228 5 6 0 1.087969 -1.199995 -0.275111 6 1 0 1.816650 -0.014770 1.277165 7 1 0 1.328267 -2.134277 0.197570 8 1 0 0.771923 -1.269407 -1.296163 9 6 0 -1.095902 -1.193013 0.275104 10 6 0 -1.411985 -0.022158 -0.280787 11 1 0 -1.342112 -2.125727 -0.197629 12 1 0 -0.780563 -1.264430 1.296242 13 6 0 -0.858274 1.226003 0.238841 14 1 0 -1.816165 -0.003021 -1.277478 15 1 0 -1.284404 2.123005 -0.187011 16 1 0 -0.842461 1.288346 1.317380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460999 0.000000 3 H 1.080533 2.150985 0.000000 4 H 1.080455 2.143857 1.776274 0.000000 5 C 2.430980 1.334105 3.353413 2.703536 0.000000 6 H 2.174215 1.075695 2.447702 3.057584 2.084537 7 H 3.414507 2.106352 4.249115 3.768629 1.074269 8 H 2.706869 2.104524 3.732298 2.554028 1.071097 9 C 3.152693 2.763881 4.084148 3.529487 2.252127 10 C 2.595482 2.879206 3.482847 2.810437 2.763531 11 H 4.009529 3.492916 5.010047 4.205215 2.601591 12 H 3.353108 2.712801 4.119382 3.997812 2.442276 13 C 1.789432 2.595426 2.332943 2.312030 3.152376 14 H 3.125955 3.584576 4.040979 2.961217 3.297193 15 H 2.332887 3.482769 2.609559 2.557626 4.083901 16 H 2.312076 2.810411 2.557743 3.131809 3.529083 6 7 8 9 10 6 H 0.000000 7 H 2.428241 0.000000 8 H 3.047554 1.813494 0.000000 9 C 3.297779 2.601651 2.442025 0.000000 10 C 3.584878 3.492686 2.712208 1.334101 0.000000 11 H 4.075406 2.699478 2.531640 1.074268 2.106372 12 H 2.882278 2.531971 3.021721 1.071103 2.104508 13 C 3.126156 4.009258 3.352737 2.430930 1.460998 14 H 4.441135 4.074982 2.881368 2.084556 1.075696 15 H 4.041093 5.009831 4.119121 3.353366 2.150999 16 H 2.961519 4.204805 3.997366 2.703279 2.143809 11 12 13 14 15 11 H 0.000000 12 H 1.813511 0.000000 13 C 3.414484 2.706730 0.000000 14 H 2.428309 3.047566 2.174231 0.000000 15 H 4.249138 3.732106 1.080533 2.447831 0.000000 16 H 3.768395 2.553614 1.080455 3.057616 1.776278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761945 4.0118966 2.4575745 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6482027278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640963115 A.U. after 11 cycles Convg = 0.2398D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-14 2.29D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 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 -0.031383481 0.003686402 0.006018910 2 6 -0.000489994 -0.003729346 0.001877359 3 1 -0.000841596 -0.000221784 -0.000149760 4 1 -0.000367303 0.000076333 0.000466268 5 6 0.033143840 0.000047677 -0.006722967 6 1 0.000575589 0.000021680 -0.000116264 7 1 0.002272073 -0.000080567 -0.000512594 8 1 -0.000468715 0.000171383 0.000740277 9 6 -0.033123694 0.000269712 0.006710394 10 6 0.000460685 -0.003724893 -0.001858571 11 1 -0.002274195 -0.000064658 0.000511929 12 1 0.000474107 0.000167489 -0.000741829 13 6 0.031397189 0.003504654 -0.006025836 14 1 -0.000581722 0.000025753 0.000120109 15 1 0.000836715 -0.000227052 0.000149348 16 1 0.000370500 0.000077218 -0.000466773 ------------------------------------------------------------------- Cartesian Forces: Max 0.033143840 RMS 0.009580545 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= -0.0033273864 Current lowest Hessian eigenvalue = 0.0004326126 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57111 # 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 0.844392 1.222876 -0.234366 2 6 0 1.411522 -0.033540 0.281982 3 1 0 1.290387 2.113496 0.186494 4 1 0 0.846592 1.283752 -1.313966 5 6 0 1.111763 -1.200030 -0.279797 6 1 0 1.822011 -0.013957 1.276070 7 1 0 1.350365 -2.134864 0.192489 8 1 0 0.768698 -1.268498 -1.291832 9 6 0 -1.119684 -1.192889 0.279781 10 6 0 -1.411589 -0.024468 -0.282114 11 1 0 -1.364225 -2.126161 -0.192555 12 1 0 -0.777298 -1.263550 1.291902 13 6 0 -0.836407 1.228172 0.234496 14 1 0 -1.821570 -0.002171 -1.276355 15 1 0 -1.276676 2.121736 -0.186153 16 1 0 -0.838257 1.288780 1.314111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472017 0.000000 3 H 1.081313 2.152569 0.000000 4 H 1.081317 2.145100 1.771104 0.000000 5 C 2.438038 1.328966 3.350939 2.703515 0.000000 6 H 2.183326 1.075684 2.448644 3.056759 2.081332 7 H 3.422372 2.104117 4.248787 3.769632 1.074197 8 H 2.707566 2.101247 3.727666 2.553535 1.070793 9 C 3.155608 2.784079 4.092594 3.541189 2.300550 10 C 2.578294 2.878930 3.477234 2.806339 2.783748 11 H 4.011955 3.508421 5.016506 4.215777 2.644966 12 H 3.337917 2.706251 4.111166 3.989526 2.458216 13 C 1.744978 2.578247 2.304204 2.287643 3.155318 14 H 3.113493 3.589190 4.037357 2.962111 3.321511 15 H 2.304171 3.477179 2.593983 2.546065 4.092376 16 H 2.287669 2.806301 2.546135 3.121783 3.540805 6 7 8 9 10 6 H 0.000000 7 H 2.427929 0.000000 8 H 3.045893 1.814425 0.000000 9 C 3.322053 2.645009 2.457981 0.000000 10 C 3.589459 3.508191 2.705696 1.328963 0.000000 11 H 4.095163 2.741775 2.548206 1.074196 2.104133 12 H 2.884119 2.548499 3.010949 1.070798 2.101231 13 C 3.113672 4.011702 3.337574 2.437998 1.472015 14 H 4.448673 4.094759 2.883281 2.081349 1.075685 15 H 4.037468 5.016309 4.110932 3.350893 2.152580 16 H 2.962364 4.215381 3.989100 2.703280 2.145055 11 12 13 14 15 11 H 0.000000 12 H 1.814440 0.000000 13 C 3.422355 2.707449 0.000000 14 H 2.427986 3.045902 2.183337 0.000000 15 H 4.248803 3.727490 1.081313 2.448761 0.000000 16 H 3.769417 2.553154 1.081317 3.056791 1.771107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718836 3.9987218 2.4509321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5842249988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646970142 A.U. after 11 cycles Convg = 0.1852D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-14 2.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 -0.028263435 0.002611994 0.005722342 2 6 -0.000621869 -0.002302613 0.001931844 3 1 -0.001005847 -0.000171362 -0.000088054 4 1 -0.000639745 0.000015584 0.000472634 5 6 0.032158551 -0.000356894 -0.006684711 6 1 0.000653438 0.000169598 -0.000151089 7 1 0.002896305 -0.000043739 -0.000685934 8 1 -0.000105242 0.000044354 0.000639396 9 6 -0.032143684 -0.000142247 0.006674264 10 6 0.000600592 -0.002300475 -0.001915291 11 1 -0.002897592 -0.000023875 0.000685077 12 1 0.000109034 0.000042841 -0.000640729 13 6 0.028272561 0.002446103 -0.005728249 14 1 -0.000657344 0.000174042 0.000154204 15 1 0.001002589 -0.000177602 0.000087359 16 1 0.000641689 0.000014292 -0.000473063 ------------------------------------------------------------------- Cartesian Forces: Max 0.032158551 RMS 0.008984863 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88525 # 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 0.824011 1.224472 -0.230155 2 6 0 1.411038 -0.034951 0.283411 3 1 0 1.281105 2.112485 0.185967 4 1 0 0.840227 1.283609 -1.310418 5 6 0 1.136207 -1.200303 -0.284712 6 1 0 1.828326 -0.011806 1.274598 7 1 0 1.379291 -2.134948 0.185651 8 1 0 0.768679 -1.268692 -1.287926 9 6 0 -1.144117 -1.193000 0.284688 10 6 0 -1.411119 -0.025878 -0.283530 11 1 0 -1.393159 -2.126049 -0.185725 12 1 0 -0.777251 -1.263751 1.287987 13 6 0 -0.816021 1.229648 0.230281 14 1 0 -1.827913 0.000022 -1.274857 15 1 0 -1.267417 2.120668 -0.185633 16 1 0 -0.831878 1.288620 1.310558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481383 0.000000 3 H 1.081970 2.153570 0.000000 4 H 1.082002 2.145860 1.766515 0.000000 5 C 2.445399 1.325270 3.349194 2.703608 0.000000 6 H 2.191189 1.075693 2.448915 3.055609 2.079182 7 H 3.430296 2.102511 4.248568 3.770324 1.074194 8 H 2.708839 2.098533 3.723882 2.553403 1.070604 9 C 3.159551 2.805333 4.100937 3.551841 2.350351 10 C 2.561646 2.878554 3.470028 2.799609 2.805022 11 H 4.017935 3.529348 5.025436 4.228322 2.695273 12 H 3.325665 2.703281 4.104905 3.982083 2.477646 13 C 1.703447 2.561606 2.275809 2.262702 3.159284 14 H 3.102158 3.594472 4.032679 2.961052 3.347713 15 H 2.275790 3.469988 2.575484 2.531397 4.100741 16 H 2.262715 2.799562 2.531434 3.108934 3.551477 6 7 8 9 10 6 H 0.000000 7 H 2.427997 0.000000 8 H 3.044526 1.815125 0.000000 9 C 3.348217 2.695305 2.477425 0.000000 10 C 3.594713 3.529121 2.702761 1.325267 0.000000 11 H 4.120743 2.797227 2.573606 1.074193 2.102523 12 H 2.890774 2.573869 3.004205 1.070610 2.098519 13 C 3.102318 4.017698 3.325346 2.445369 1.481381 14 H 4.457347 4.120357 2.889999 2.079197 1.075694 15 H 4.032784 5.025255 4.104692 3.349149 2.153578 16 H 2.961265 4.227944 3.981676 2.703394 2.145819 11 12 13 14 15 11 H 0.000000 12 H 1.815138 0.000000 13 C 3.430284 2.708742 0.000000 14 H 2.428044 3.044533 2.191197 0.000000 15 H 4.248578 3.723723 1.081970 2.449021 0.000000 16 H 3.770127 2.553055 1.082002 3.055641 1.766518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685592 3.9797602 2.4425115 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4912962895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652544805 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.24D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.67D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023367019 0.001459620 0.004860080 2 6 -0.000572875 -0.001145190 0.001801525 3 1 -0.001015969 -0.000126264 -0.000054775 4 1 -0.000751658 -0.000050951 0.000416852 5 6 0.030193098 -0.000429531 -0.006273730 6 1 0.000687425 0.000298620 -0.000182318 7 1 0.003349542 0.000041287 -0.000805184 8 1 0.000250778 -0.000089548 0.000518080 9 6 -0.030180991 -0.000228629 0.006265144 10 6 0.000558553 -0.001143794 -0.001787198 11 1 -0.003349815 0.000063982 0.000804249 12 1 -0.000248517 -0.000088647 -0.000519240 13 6 0.023370596 0.001321687 -0.004865029 14 1 -0.000689524 0.000303239 0.000184873 15 1 0.001013902 -0.000132550 0.000053892 16 1 0.000752473 -0.000053331 -0.000417221 ------------------------------------------------------------------- Cartesian Forces: Max 0.030193098 RMS 0.008015132 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19934 # 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 0.805939 1.225293 -0.226390 2 6 0 1.410657 -0.035616 0.284850 3 1 0 1.271335 2.111615 0.185484 4 1 0 0.832723 1.282733 -1.307050 5 6 0 1.161609 -1.200595 -0.289790 6 1 0 1.835571 -0.008270 1.272708 7 1 0 1.415385 -2.134143 0.177191 8 1 0 0.772210 -1.270173 -1.284541 9 6 0 -1.169509 -1.193122 0.289759 10 6 0 -1.410749 -0.026541 -0.284957 11 1 0 -1.429251 -2.125000 -0.177276 12 1 0 -0.780764 -1.265216 1.284593 13 6 0 -0.797948 1.230362 0.226513 14 1 0 -1.835174 0.003607 -1.272945 15 1 0 -1.257662 2.119738 -0.185160 16 1 0 -0.824372 1.287720 1.307185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488940 0.000000 3 H 1.082497 2.154039 0.000000 4 H 1.082517 2.146206 1.762692 0.000000 5 C 2.452642 1.322654 3.347934 2.703684 0.000000 6 H 2.197526 1.075716 2.448333 3.054104 2.077802 7 H 3.438039 2.101292 4.248209 3.770611 1.074237 8 H 2.710751 2.096363 3.721100 2.553723 1.070516 9 C 3.165049 2.827915 4.109730 3.562106 2.402092 10 C 2.546414 2.878384 3.462167 2.791423 2.827623 11 H 4.027772 3.555864 5.037228 4.243297 2.753133 12 H 3.317127 2.704391 4.101480 3.976431 2.501134 13 C 1.666614 2.546378 2.249493 2.239118 3.164804 14 H 3.092454 3.600512 4.027544 2.958886 3.376005 15 H 2.249485 3.462136 2.556026 2.515736 4.109554 16 H 2.239122 2.791369 2.515751 3.095193 3.561764 6 7 8 9 10 6 H 0.000000 7 H 2.428178 0.000000 8 H 3.043462 1.815704 0.000000 9 C 3.376474 2.753156 2.500926 0.000000 10 C 3.600729 3.555643 2.703904 1.322651 0.000000 11 H 4.152356 2.866651 2.608294 1.074236 2.101301 12 H 2.902631 2.608533 3.002034 1.070521 2.096350 13 C 3.092598 4.027551 3.316829 2.452618 1.488937 14 H 4.467087 4.151988 2.901913 2.077815 1.075717 15 H 4.027641 5.037061 4.101282 3.347889 2.154045 16 H 2.959067 4.242940 3.976045 2.703490 2.146168 11 12 13 14 15 11 H 0.000000 12 H 1.815716 0.000000 13 C 3.438029 2.710671 0.000000 14 H 2.428216 3.043468 2.197531 0.000000 15 H 4.248212 3.720957 1.082497 2.448430 0.000000 16 H 3.770433 2.553408 1.082516 3.054135 1.762694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669092 3.9527791 2.4317282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3486769880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657521918 A.U. after 11 cycles Convg = 0.1697D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-14 2.73D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 -0.017552953 0.000420375 0.003606093 2 6 -0.000247065 -0.000344190 0.001535647 3 1 -0.000875784 -0.000096085 -0.000057861 4 1 -0.000708108 -0.000117644 0.000315249 5 6 0.027704132 -0.000265109 -0.005600283 6 1 0.000682184 0.000389121 -0.000202557 7 1 0.003579309 0.000166194 -0.000858110 8 1 0.000557406 -0.000206154 0.000395004 9 6 -0.027692993 -0.000081350 0.005593305 10 6 0.000237911 -0.000341451 -0.001523526 11 1 -0.003578409 0.000190252 0.000857198 12 1 -0.000556457 -0.000203119 -0.000396015 13 6 0.017551280 0.000317005 -0.003610116 14 1 -0.000682921 0.000393712 0.000204668 15 1 0.000874506 -0.000101486 0.000056875 16 1 0.000707961 -0.000120070 -0.000315570 ------------------------------------------------------------------- Cartesian Forces: Max 0.027704132 RMS 0.006887372 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51334 # 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 0.791079 1.225308 -0.223422 2 6 0 1.410701 -0.035688 0.286209 3 1 0 1.262358 2.110767 0.184655 4 1 0 0.825254 1.280945 -1.304331 5 6 0 1.188152 -1.200721 -0.294927 6 1 0 1.843680 -0.003428 1.270440 7 1 0 1.458333 -2.132029 0.167446 8 1 0 0.779605 -1.273015 -1.281768 9 6 0 -1.196041 -1.193072 0.294890 10 6 0 -1.410800 -0.026610 -0.286305 11 1 0 -1.472186 -2.122600 -0.167542 12 1 0 -0.788153 -1.268016 1.281812 13 6 0 -0.783092 1.230290 0.223541 14 1 0 -1.843287 0.008504 -1.270655 15 1 0 -1.248697 2.118835 -0.184343 16 1 0 -0.816909 1.285908 1.304461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494579 0.000000 3 H 1.082898 2.153970 0.000000 4 H 1.082879 2.146180 1.759756 0.000000 5 C 2.459348 1.320813 3.346857 2.703564 0.000000 6 H 2.202132 1.075742 2.446770 3.052253 2.076921 7 H 3.445246 2.100243 4.247354 3.770320 1.074301 8 H 2.713272 2.094711 3.719332 2.554468 1.070511 9 C 3.172673 2.852142 4.119615 3.572660 2.456078 10 C 2.533678 2.879014 3.454845 2.783166 2.851870 11 H 4.041532 3.587775 5.052046 4.260827 2.818419 12 H 3.313060 2.710132 4.101770 3.973464 2.529113 13 C 1.636403 2.533645 2.227244 2.218949 3.172448 14 H 3.084996 3.607523 4.022744 2.956579 3.406449 15 H 2.227241 3.454821 2.538035 2.501540 4.119455 16 H 2.218947 2.783110 2.501542 3.082616 3.572343 6 7 8 9 10 6 H 0.000000 7 H 2.428174 0.000000 8 H 3.042676 1.816260 0.000000 9 C 3.406883 2.818437 2.528916 0.000000 10 C 3.607719 3.587563 2.709676 1.320811 0.000000 11 H 4.189708 2.949619 2.652142 1.074301 2.100249 12 H 2.919907 2.652363 3.004968 1.070516 2.094700 13 C 3.085124 4.041327 3.312780 2.459329 1.494576 14 H 4.477838 4.189358 2.919242 2.076931 1.075743 15 H 4.022833 5.051892 4.101584 3.346813 2.153974 16 H 2.956734 4.260496 3.973100 2.703389 2.146147 11 12 13 14 15 11 H 0.000000 12 H 1.816271 0.000000 13 C 3.445238 2.713208 0.000000 14 H 2.428205 3.042680 2.202135 0.000000 15 H 4.247352 3.719203 1.082898 2.446857 0.000000 16 H 3.770160 2.554186 1.082879 3.052284 1.759757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674991 3.9156642 2.4179545 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1295406682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661855387 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.59D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011861688 -0.000378938 0.002246640 2 6 0.000377549 0.000121887 0.001195188 3 1 -0.000643050 -0.000080802 -0.000090839 4 1 -0.000564827 -0.000177816 0.000196604 5 6 0.025001005 -0.000002424 -0.004775984 6 1 0.000647320 0.000432753 -0.000205639 7 1 0.003568374 0.000307697 -0.000845009 8 1 0.000792624 -0.000287261 0.000281236 9 6 -0.024990005 0.000162849 0.004770378 10 6 -0.000383283 0.000128107 -0.001185194 11 1 -0.003566291 0.000331537 0.000844196 12 1 -0.000792655 -0.000282553 -0.000282113 13 6 0.011855903 -0.000447833 -0.002249802 14 1 -0.000647135 0.000437144 0.000207385 15 1 0.000642232 -0.000084733 0.000089834 16 1 0.000563925 -0.000179613 -0.000196882 ------------------------------------------------------------------- Cartesian Forces: Max 0.025001005 RMS 0.005812360 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82722 # 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 0.779981 1.224559 -0.221495 2 6 0 1.411605 -0.035329 0.287391 3 1 0 1.255263 2.109840 0.183090 4 1 0 0.818780 1.278119 -1.302594 5 6 0 1.215697 -1.200559 -0.299955 6 1 0 1.852484 0.002463 1.267938 7 1 0 1.506634 -2.128334 0.157027 8 1 0 0.790966 -1.277084 -1.279688 9 6 0 -1.223573 -1.192728 0.299912 10 6 0 -1.411709 -0.026241 -0.287476 11 1 0 -1.520461 -2.118584 -0.157134 12 1 0 -0.799517 -1.272016 1.279722 13 6 0 -0.772002 1.229477 0.221610 14 1 0 -1.852086 0.014455 -1.268133 15 1 0 -1.241610 2.117865 -0.182792 16 1 0 -0.810451 1.283063 1.302721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498409 0.000000 3 H 1.083192 2.153386 0.000000 4 H 1.083121 2.145843 1.757707 0.000000 5 C 2.465198 1.319514 3.345690 2.703086 0.000000 6 H 2.205037 1.075767 2.444300 3.050160 2.076307 7 H 3.451549 2.099213 4.245702 3.769292 1.074357 8 H 2.716267 2.093534 3.718406 2.555457 1.070574 9 C 3.182667 2.878175 4.131008 3.583897 2.511959 10 C 2.524352 2.881259 3.449204 2.776130 2.877923 11 H 4.058667 3.624164 5.069513 4.280388 2.889589 12 H 3.313812 2.720878 4.106297 3.973718 2.561557 13 C 1.614006 2.524322 2.210503 2.203668 3.182460 14 H 3.080191 3.615773 4.018993 2.954921 3.438738 15 H 2.210503 3.449183 2.523550 2.490851 4.130862 16 H 2.203663 2.776074 2.490844 3.072798 3.583605 6 7 8 9 10 6 H 0.000000 7 H 2.427763 0.000000 8 H 3.042114 1.816854 0.000000 9 C 3.439139 2.889602 2.561370 0.000000 10 C 3.615949 3.623962 2.720453 1.319513 0.000000 11 H 4.231598 3.043369 2.703875 1.074357 2.099219 12 H 2.942370 2.704082 3.013344 1.070578 2.093525 13 C 3.080306 4.058478 3.313550 2.465183 1.498406 14 H 4.489503 4.231267 2.941755 2.076315 1.075768 15 H 4.019074 5.069371 4.106120 3.345647 2.153388 16 H 2.955058 4.280085 3.973377 2.702932 2.145813 11 12 13 14 15 11 H 0.000000 12 H 1.816863 0.000000 13 C 3.451544 2.716216 0.000000 14 H 2.427787 3.042117 2.205039 0.000000 15 H 4.245694 3.718291 1.083192 2.444377 0.000000 16 H 3.769150 2.555206 1.083120 3.050190 1.757708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706318 3.8677070 2.4009057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8144387713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665599775 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.34D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007283590 -0.000897215 0.001086924 2 6 0.001197517 0.000340236 0.000844147 3 1 -0.000406646 -0.000073809 -0.000137031 4 1 -0.000400756 -0.000224114 0.000092371 5 6 0.022308684 0.000242483 -0.003913559 6 1 0.000596006 0.000434270 -0.000190519 7 1 0.003348206 0.000429650 -0.000776391 8 1 0.000947632 -0.000324430 0.000184076 9 6 -0.022297765 0.000389468 0.003909106 10 6 -0.001201134 0.000351327 -0.000836103 11 1 -0.003345164 0.000451908 0.000775717 12 1 -0.000948262 -0.000318591 -0.000184827 13 6 0.007275149 -0.000938170 -0.001089341 14 1 -0.000595282 0.000438350 0.000191954 15 1 0.000406071 -0.000076242 0.000136081 16 1 0.000399335 -0.000225121 -0.000092605 ------------------------------------------------------------------- Cartesian Forces: Max 0.022308684 RMS 0.004933476 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14109 # 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 0.772362 1.223161 -0.220610 2 6 0 1.413753 -0.034682 0.288321 3 1 0 1.250352 2.108812 0.180549 4 1 0 0.813632 1.274265 -1.301899 5 6 0 1.243842 -1.200076 -0.304685 6 1 0 1.861751 0.009038 1.265414 7 1 0 1.557815 -2.123098 0.146688 8 1 0 0.805999 -1.282018 -1.278318 9 6 0 -1.251703 -1.192059 0.304635 10 6 0 -1.413860 -0.025576 -0.288396 11 1 0 -1.571603 -2.113010 -0.146806 12 1 0 -0.814561 -1.276857 1.278344 13 6 0 -0.764395 1.228037 0.220723 14 1 0 -1.861341 0.021093 -1.265591 15 1 0 -1.236706 2.116808 -0.180265 16 1 0 -0.805328 1.279199 1.302022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500854 0.000000 3 H 1.083412 2.152413 0.000000 4 H 1.083282 2.145294 1.756373 0.000000 5 C 2.470109 1.318586 3.344284 2.702199 0.000000 6 H 2.206611 1.075790 2.441269 3.048024 2.075808 7 H 3.456775 2.098165 4.243200 3.767531 1.074377 8 H 2.719522 2.092742 3.717993 2.556403 1.070693 9 C 3.194685 2.905933 4.143842 3.595736 2.568868 10 C 2.518632 2.885842 3.445801 2.771009 2.905700 11 H 4.077948 3.663487 5.088651 4.300839 2.963968 12 H 3.318927 2.736518 4.114824 3.977045 2.597864 13 C 1.598882 2.518603 2.199223 2.193327 3.194496 14 H 3.077880 3.625465 4.016531 2.954190 3.472284 15 H 2.199225 3.445783 2.513107 2.484316 4.143709 16 H 2.193321 2.770955 2.484307 3.066180 3.595470 6 7 8 9 10 6 H 0.000000 7 H 2.426917 0.000000 8 H 3.041712 1.817494 0.000000 9 C 3.472654 2.963979 2.597686 0.000000 10 C 3.625624 3.663297 2.736122 1.318584 0.000000 11 H 4.276140 3.143167 2.761134 1.074377 2.098169 12 H 2.969232 2.761329 3.027006 1.070697 2.092734 13 C 3.077984 4.077775 3.318681 2.470097 1.500851 14 H 4.501949 4.275829 2.968663 2.075815 1.075791 15 H 4.016606 5.088521 4.114655 3.344242 2.152414 16 H 2.954312 4.300565 3.976727 2.702064 2.145269 11 12 13 14 15 11 H 0.000000 12 H 1.817503 0.000000 13 C 3.456770 2.719480 0.000000 14 H 2.426937 3.041714 2.206611 0.000000 15 H 4.243187 3.717890 1.083412 2.441336 0.000000 16 H 3.767408 2.556182 1.083282 3.048053 1.756374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762696 3.8104342 2.3809297 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4060318372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668854583 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.11D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004249067 -0.001187251 0.000283341 2 6 0.002011445 0.000424618 0.000534908 3 1 -0.000234818 -0.000067968 -0.000179664 4 1 -0.000275402 -0.000252851 0.000020108 5 6 0.019775589 0.000419567 -0.003110585 6 1 0.000540139 0.000409809 -0.000163299 7 1 0.002997782 0.000500975 -0.000670915 8 1 0.001026444 -0.000322721 0.000108951 9 6 -0.019765004 0.000549489 0.003107081 10 6 -0.002013671 0.000440608 -0.000528548 11 1 -0.002994196 0.000520818 0.000670381 12 1 -0.001027340 -0.000316277 -0.000109583 13 6 0.004239186 -0.001209741 -0.000285163 14 1 -0.000539139 0.000413531 0.000164463 15 1 0.000234376 -0.000069308 0.000178819 16 1 0.000273677 -0.000253297 -0.000020296 ------------------------------------------------------------------- Cartesian Forces: Max 0.019775589 RMS 0.004264160 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45509 # 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 0.767278 1.221232 -0.220579 2 6 0 1.417313 -0.033836 0.288975 3 1 0 1.247103 2.107735 0.176971 4 1 0 0.809481 1.269488 -1.302080 5 6 0 1.272222 -1.199296 -0.308984 6 1 0 1.871291 0.016018 1.263039 7 1 0 1.609562 -2.116626 0.137049 8 1 0 0.824133 -1.287389 -1.277586 9 6 0 -1.280068 -1.191092 0.308930 10 6 0 -1.417420 -0.024703 -0.289041 11 1 0 -1.623302 -2.106197 -0.137176 12 1 0 -0.832710 -1.282113 1.277603 13 6 0 -0.759327 1.226083 0.220690 14 1 0 -1.870863 0.028138 -1.263198 15 1 0 -1.233465 2.115713 -0.176701 16 1 0 -0.801211 1.274417 1.302199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502460 0.000000 3 H 1.083589 2.151242 0.000000 4 H 1.083399 2.144660 1.755494 0.000000 5 C 2.474215 1.317916 3.342639 2.700974 0.000000 6 H 2.207376 1.075817 2.438121 3.046056 2.075361 7 H 3.461016 2.097154 4.240070 3.765234 1.074355 8 H 2.722806 2.092216 3.717728 2.557036 1.070857 9 C 3.208008 2.935217 4.157676 3.607772 2.626036 10 C 2.515939 2.893078 3.444437 2.767719 2.935003 11 H 4.098002 3.704271 5.108340 4.320959 3.039087 12 H 3.327349 2.756481 4.126510 3.982741 2.637206 13 C 1.589108 2.515913 2.192028 2.186749 3.207835 14 H 3.077388 3.636644 4.015037 2.954100 3.506580 15 H 2.192029 3.444421 2.505667 2.481169 4.157553 16 H 2.186742 2.767670 2.481158 3.062126 3.607532 6 7 8 9 10 6 H 0.000000 7 H 2.425803 0.000000 8 H 3.041411 1.818165 0.000000 9 C 3.506921 3.039098 2.637037 0.000000 10 C 3.636788 3.704094 2.756113 1.317914 0.000000 11 H 4.321641 3.244491 2.821511 1.074354 2.097157 12 H 2.999496 2.821696 3.045349 1.070861 2.092209 13 C 3.077483 4.097845 3.327118 2.474205 1.502457 14 H 4.515056 4.321350 2.998970 2.075367 1.075818 15 H 4.015106 5.108221 4.126349 3.342599 2.151241 16 H 2.954212 4.320714 3.982447 2.700856 2.144638 11 12 13 14 15 11 H 0.000000 12 H 1.818172 0.000000 13 C 3.461013 2.722774 0.000000 14 H 2.425819 3.041413 2.207375 0.000000 15 H 4.240054 3.717637 1.083590 2.438180 0.000000 16 H 3.765128 2.556843 1.083399 3.046084 1.755496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841966 3.7466938 2.3587996 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9265009600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671707742 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.93D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002519450 -0.001341480 -0.000203394 2 6 0.002641090 0.000461171 0.000292093 3 1 -0.000140380 -0.000060609 -0.000211350 4 1 -0.000203899 -0.000266811 -0.000022619 5 6 0.017465679 0.000535579 -0.002419687 6 1 0.000484997 0.000376821 -0.000133141 7 1 0.002604667 0.000517962 -0.000550935 8 1 0.001044362 -0.000296768 0.000056942 9 6 -0.017455631 0.000650079 0.002416956 10 6 -0.002642236 0.000480899 -0.000287125 11 1 -0.002600950 0.000535141 0.000550527 12 1 -0.001045302 -0.000290142 -0.000057468 13 6 0.002508861 -0.001353640 0.000202020 14 1 -0.000483863 0.000380172 0.000134073 15 1 0.000140024 -0.000061348 0.000210633 16 1 0.000202030 -0.000267024 0.000022475 ------------------------------------------------------------------- Cartesian Forces: Max 0.017465679 RMS 0.003739723 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76922 # 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 0.763737 1.218836 -0.221202 2 6 0 1.422219 -0.032816 0.289366 3 1 0 1.244736 2.106671 0.172363 4 1 0 0.805751 1.263877 -1.302941 5 6 0 1.300637 -1.198253 -0.312799 6 1 0 1.880960 0.023301 1.260893 7 1 0 1.660442 -2.109272 0.128466 8 1 0 0.844772 -1.292872 -1.277366 9 6 0 -1.308465 -1.189863 0.312740 10 6 0 -1.422327 -0.023647 -0.289425 11 1 0 -1.674128 -2.098509 -0.128601 12 1 0 -0.853366 -1.287465 1.277376 13 6 0 -0.755804 1.223671 0.221310 14 1 0 -1.880510 0.035488 -1.261036 15 1 0 -1.231103 2.114636 -0.172107 16 1 0 -0.797520 1.268803 1.303057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503633 0.000000 3 H 1.083745 2.150021 0.000000 4 H 1.083492 2.144035 1.754859 0.000000 5 C 2.477695 1.317432 3.340812 2.699514 0.000000 6 H 2.207735 1.075851 2.435181 3.044396 2.074964 7 H 3.464485 2.096261 4.236616 3.762653 1.074305 8 H 2.725937 2.091851 3.717335 2.557175 1.071054 9 C 3.221948 2.965795 4.172010 3.619554 2.683054 10 C 2.515412 2.902848 3.444521 2.765730 2.965598 11 H 4.117833 3.745551 5.127756 4.339875 3.113457 12 H 3.338009 2.780035 4.140440 3.989994 2.678869 13 C 1.582671 2.515388 2.187292 2.182525 3.221791 14 H 3.077923 3.649169 4.013924 2.954097 3.541322 15 H 2.187294 3.444506 2.499700 2.480192 4.171898 16 H 2.182518 2.765686 2.480181 3.059694 3.619339 6 7 8 9 10 6 H 0.000000 7 H 2.424642 0.000000 8 H 3.041177 1.818843 0.000000 9 C 3.541636 3.113467 2.678708 0.000000 10 C 3.649300 3.745387 2.779694 1.317431 0.000000 11 H 4.367084 3.344481 2.883326 1.074305 2.096264 12 H 3.032312 2.883503 3.067639 1.071057 2.091845 13 C 3.078010 4.117691 3.337793 2.477688 1.503630 14 H 4.528678 4.366813 3.031826 2.074968 1.075852 15 H 4.013988 5.127648 4.140286 3.340774 2.150020 16 H 2.954201 4.339658 3.989723 2.699412 2.144017 11 12 13 14 15 11 H 0.000000 12 H 1.818850 0.000000 13 C 3.464482 2.725912 0.000000 14 H 2.424655 3.041178 2.207734 0.000000 15 H 4.236598 3.717254 1.083745 2.435231 0.000000 16 H 3.762563 2.557007 1.083491 3.044422 1.754860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942428 3.6792200 2.3353236 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4030855964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674220154 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.80D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 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 -0.001609751 -0.001425574 -0.000492740 2 6 0.003012425 0.000486940 0.000114919 3 1 -0.000099160 -0.000053010 -0.000233680 4 1 -0.000172282 -0.000272186 -0.000046875 5 6 0.015387131 0.000611685 -0.001849310 6 1 0.000430293 0.000345077 -0.000105996 7 1 0.002227647 0.000498676 -0.000434641 8 1 0.001020738 -0.000261116 0.000024055 9 6 -0.015377693 0.000712414 0.001847204 10 6 -0.003012648 0.000508754 -0.000111074 11 1 -0.002224069 0.000513325 0.000434338 12 1 -0.001021612 -0.000254594 -0.000024491 13 6 0.001598846 -0.001432550 0.000491700 14 1 -0.000429088 0.000348051 0.000106733 15 1 0.000098863 -0.000053490 0.000233091 16 1 0.000170361 -0.000272400 0.000046767 ------------------------------------------------------------------- Cartesian Forces: Max 0.015387131 RMS 0.003301944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08343 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761041 1.215995 -0.222368 2 6 0 1.428264 -0.031614 0.289527 3 1 0 1.242667 2.105649 0.166694 4 1 0 0.801941 1.257440 -1.304373 5 6 0 1.328992 -1.196970 -0.316120 6 1 0 1.890597 0.030898 1.259004 7 1 0 1.709813 -2.101299 0.121100 8 1 0 0.867438 -1.298291 -1.277539 9 6 0 -1.336802 -1.188394 0.316058 10 6 0 -1.428370 -0.022403 -0.289579 11 1 0 -1.723440 -2.090213 -0.121242 12 1 0 -0.876049 -1.292739 1.277540 13 6 0 -0.753130 1.220818 0.222474 14 1 0 -1.890120 0.043151 -1.259133 15 1 0 -1.229040 2.113604 -0.166449 16 1 0 -0.793755 1.262361 1.304486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504577 0.000000 3 H 1.083889 2.148820 0.000000 4 H 1.083571 2.143469 1.754348 0.000000 5 C 2.480677 1.317087 3.338840 2.697880 0.000000 6 H 2.207898 1.075893 2.432601 3.043104 2.074627 7 H 3.467359 2.095527 4.233050 3.759965 1.074243 8 H 2.728799 2.091577 3.716640 2.556711 1.071272 9 C 3.236037 2.997404 4.186489 3.630719 2.739740 10 C 2.516280 2.914756 3.445464 2.764433 2.997224 11 H 4.136893 3.786793 5.146451 4.357078 3.186408 12 H 3.350155 2.806505 4.155957 3.998167 2.722339 13 C 1.578171 2.516260 2.183860 2.179645 3.235895 14 H 3.078815 3.662733 4.012634 2.953597 3.576291 15 H 2.183861 3.445452 2.494069 2.480478 4.186385 16 H 2.179639 2.764395 2.480468 3.058172 3.630527 6 7 8 9 10 6 H 0.000000 7 H 2.423587 0.000000 8 H 3.040994 1.819507 0.000000 9 C 3.576580 3.186419 2.722187 0.000000 10 C 3.662853 3.786642 2.806188 1.317086 0.000000 11 H 4.411967 3.441813 2.945643 1.074243 2.095530 12 H 3.067033 2.945812 3.093252 1.071274 2.091572 13 C 3.078896 4.136766 3.349954 2.480672 1.504575 14 H 4.542575 4.411715 3.066584 2.074630 1.075893 15 H 4.012694 5.146353 4.155811 3.338804 2.148818 16 H 2.953695 4.356887 3.997919 2.697793 2.143454 11 12 13 14 15 11 H 0.000000 12 H 1.819513 0.000000 13 C 3.467358 2.728781 0.000000 14 H 2.423597 3.040995 2.207896 0.000000 15 H 4.233031 3.716568 1.083890 2.432644 0.000000 16 H 3.759889 2.556566 1.083571 3.043129 1.754349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063259 3.6100534 2.3111550 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8585402785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676435252 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 -0.001133598 -0.001465545 -0.000682109 2 6 0.003140073 0.000507647 -0.000009171 3 1 -0.000083541 -0.000046907 -0.000250989 4 1 -0.000162459 -0.000274005 -0.000061590 5 6 0.013528107 0.000660882 -0.001387245 6 1 0.000374368 0.000316833 -0.000083307 7 1 0.001892348 0.000462549 -0.000331558 8 1 0.000972665 -0.000224873 0.000004389 9 6 -0.013519287 0.000749359 0.001385636 10 6 -0.003139527 0.000529988 0.000012120 11 1 -0.001889034 0.000474964 0.000331340 12 1 -0.000973436 -0.000218626 -0.000004748 13 6 0.001122643 -0.001470050 0.000681315 14 1 -0.000373130 0.000319420 0.000083887 15 1 0.000083279 -0.000047299 0.000250518 16 1 0.000160528 -0.000274338 0.000061511 ------------------------------------------------------------------- Cartesian Forces: Max 0.013528107 RMS 0.002920165 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39768 # 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 0.758783 1.212721 -0.224054 2 6 0 1.435182 -0.030218 0.289487 3 1 0 1.240610 2.104670 0.159856 4 1 0 0.797703 1.250118 -1.306353 5 6 0 1.357242 -1.195460 -0.318960 6 1 0 1.899989 0.038842 1.257387 7 1 0 1.757486 -2.092863 0.115013 8 1 0 0.891804 -1.303577 -1.278018 9 6 0 -1.365033 -1.186699 0.318894 10 6 0 -1.435284 -0.020958 -0.289533 11 1 0 -1.771050 -2.081465 -0.115161 12 1 0 -0.900432 -1.297868 1.278012 13 6 0 -0.750896 1.217536 0.224159 14 1 0 -1.899481 0.051160 -1.257503 15 1 0 -1.226987 2.112615 -0.159622 16 1 0 -0.789568 1.255028 1.306463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505370 0.000000 3 H 1.084028 2.147652 0.000000 4 H 1.083644 2.142976 1.753908 0.000000 5 C 2.483244 1.316842 3.336724 2.696087 0.000000 6 H 2.207943 1.075939 2.430432 3.042201 2.074354 7 H 3.469764 2.094952 4.229474 3.757258 1.074178 8 H 2.731353 2.091357 3.715547 2.555586 1.071501 9 C 3.250016 3.029772 4.200926 3.641007 2.796018 10 C 2.517971 2.928297 3.446832 2.763293 3.029607 11 H 4.154946 3.827698 5.164248 4.372285 3.257721 12 H 3.363369 2.835350 4.172721 4.006849 2.767291 13 C 1.574816 2.517954 2.181109 2.177541 3.249888 14 H 3.079546 3.676925 4.010733 2.952065 3.611256 15 H 2.181111 3.446821 2.488206 2.481585 4.200832 16 H 2.177536 2.763261 2.481577 3.057165 3.640836 6 7 8 9 10 6 H 0.000000 7 H 2.422703 0.000000 8 H 3.040856 1.820141 0.000000 9 C 3.611522 3.257733 2.767147 0.000000 10 C 3.677034 3.827561 2.835057 1.316841 0.000000 11 H 4.456020 3.536053 3.008012 1.074178 2.094954 12 H 3.103156 3.008174 3.121767 1.071503 2.091353 13 C 3.079622 4.154832 3.363184 2.483241 1.505368 14 H 4.556401 4.455787 3.102741 2.074357 1.075940 15 H 4.010789 5.164160 4.172583 3.336691 2.147650 16 H 2.952158 4.372118 4.006621 2.696013 2.142964 11 12 13 14 15 11 H 0.000000 12 H 1.820145 0.000000 13 C 3.469763 2.731341 0.000000 14 H 2.422711 3.040856 2.207941 0.000000 15 H 4.229455 3.715484 1.084029 2.430470 0.000000 16 H 3.757194 2.555461 1.083643 3.042224 1.753909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203770 3.5405849 2.2867691 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3088683720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678387870 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871345 -0.001467984 -0.000823296 2 6 0.003078668 0.000519235 -0.000094842 3 1 -0.000076796 -0.000042894 -0.000266081 4 1 -0.000162504 -0.000274484 -0.000071214 5 6 0.011872732 0.000688794 -0.001016728 6 1 0.000316636 0.000291127 -0.000064365 7 1 0.001603793 0.000421375 -0.000244223 8 1 0.000912657 -0.000191990 -0.000007098 9 6 -0.011864523 0.000766396 0.001015510 10 6 -0.003077529 0.000540897 0.000097087 11 1 -0.001600784 0.000431875 0.000244074 12 1 -0.000913320 -0.000186105 0.000006803 13 6 0.000860577 -0.001471329 0.000822685 14 1 -0.000315399 0.000293316 0.000064818 15 1 0.000076552 -0.000043258 0.000265711 16 1 0.000160583 -0.000274970 0.000071158 ------------------------------------------------------------------- Cartesian Forces: Max 0.011872732 RMS 0.002580638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71194 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756734 1.209038 -0.226288 2 6 0 1.442703 -0.028624 0.289270 3 1 0 1.238476 2.103723 0.151693 4 1 0 0.792801 1.241822 -1.308902 5 6 0 1.385363 -1.193736 -0.321338 6 1 0 1.908868 0.047149 1.256069 7 1 0 1.803462 -2.084051 0.110234 8 1 0 0.917672 -1.308719 -1.278760 9 6 0 -1.393135 -1.184790 0.321269 10 6 0 -1.442799 -0.019312 -0.289310 11 1 0 -1.816962 -2.072352 -0.110387 12 1 0 -0.926319 -1.302842 1.278747 13 6 0 -0.748874 1.213844 0.226392 14 1 0 -1.908324 0.059528 -1.256173 15 1 0 -1.224858 2.111657 -0.151469 16 1 0 -0.784724 1.246715 1.309010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506041 0.000000 3 H 1.084162 2.146518 0.000000 4 H 1.083711 2.142559 1.753522 0.000000 5 C 2.485463 1.316668 3.334452 2.694133 0.000000 6 H 2.207891 1.075989 2.428697 3.041698 2.074142 7 H 3.471789 2.094512 4.225917 3.754572 1.074114 8 H 2.733623 2.091176 3.714010 2.553773 1.071734 9 C 3.263765 3.062633 4.215264 3.650236 2.851855 10 C 2.520071 2.942952 3.448333 2.761872 3.062483 11 H 4.171913 3.868070 5.181119 4.385322 3.327364 12 H 3.377475 2.866175 4.190617 4.015796 2.813547 13 C 1.572194 2.520057 2.178766 2.175930 3.263650 14 H 3.079702 3.691280 4.007888 2.949013 3.645951 15 H 2.178767 3.448324 2.481932 2.483388 4.215179 16 H 2.175926 2.761846 2.483382 3.056481 3.650084 6 7 8 9 10 6 H 0.000000 7 H 2.421995 0.000000 8 H 3.040757 1.820733 0.000000 9 C 3.646197 3.327377 2.813411 0.000000 10 C 3.691380 3.867944 2.865904 1.316667 0.000000 11 H 4.499033 3.627158 3.070253 1.074114 2.094513 12 H 3.140267 3.070409 3.152964 1.071736 2.091173 13 C 3.079773 4.171813 3.377304 2.485462 1.506040 14 H 4.569734 4.498817 3.139883 2.074144 1.075989 15 H 4.007942 5.181040 4.190489 3.334421 2.146515 16 H 2.949102 4.385177 4.015589 2.694070 2.142549 11 12 13 14 15 11 H 0.000000 12 H 1.820737 0.000000 13 C 3.471789 2.733615 0.000000 14 H 2.422001 3.040758 2.207888 0.000000 15 H 4.225897 3.713953 1.084163 2.428730 0.000000 16 H 3.754518 2.553665 1.083711 3.041719 1.753523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362872 3.4717554 2.2625018 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7645456080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.680108007 A.U. after 10 cycles Convg = 0.6673D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 -0.000716883 -0.001436905 -0.000936236 2 6 0.002888524 0.000518335 -0.000154671 3 1 -0.000072041 -0.000040875 -0.000279485 4 1 -0.000166194 -0.000273808 -0.000077182 5 6 0.010404345 0.000699254 -0.000722200 6 1 0.000257958 0.000266647 -0.000048321 7 1 0.001358330 0.000380465 -0.000171760 8 1 0.000848724 -0.000163361 -0.000013754 9 6 -0.010396735 0.000767220 0.000721285 10 6 -0.002886976 0.000538507 0.000156370 11 1 -0.001355625 0.000389342 0.000171666 12 1 -0.000849288 -0.000157870 0.000013513 13 6 0.000706514 -0.001439716 0.000935758 14 1 -0.000256751 0.000268437 0.000048675 15 1 0.000071802 -0.000041226 0.000279199 16 1 0.000164296 -0.000274446 0.000077143 ------------------------------------------------------------------- Cartesian Forces: Max 0.010404345 RMS 0.002276915 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02620 # 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 0.754759 1.204976 -0.229114 2 6 0 1.450577 -0.026837 0.288888 3 1 0 1.236270 2.102794 0.142047 4 1 0 0.787070 1.232466 -1.312057 5 6 0 1.413340 -1.191807 -0.323276 6 1 0 1.916939 0.055806 1.255088 7 1 0 1.847802 -2.074915 0.106785 8 1 0 0.944945 -1.313726 -1.279757 9 6 0 -1.421091 -1.182678 0.323205 10 6 0 -1.450667 -0.017470 -0.288924 11 1 0 -1.861235 -2.062927 -0.106940 12 1 0 -0.953609 -1.307673 1.279737 13 6 0 -0.746928 1.209775 0.229216 14 1 0 -1.916355 0.068241 -1.255182 15 1 0 -1.222657 2.110717 -0.141830 16 1 0 -0.779058 1.237335 1.312163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506603 0.000000 3 H 1.084292 2.145418 0.000000 4 H 1.083774 2.142221 1.753188 0.000000 5 C 2.487401 1.316544 3.332008 2.692025 0.000000 6 H 2.207738 1.076041 2.427413 3.041606 2.073978 7 H 3.473508 2.094176 4.222377 3.751937 1.074053 8 H 2.735669 2.091027 3.712008 2.551286 1.071967 9 C 3.277236 3.095743 4.229505 3.658275 2.907235 10 C 2.522272 2.958238 3.449766 2.759820 3.095606 11 H 4.187785 3.907741 5.197092 4.396071 3.395363 12 H 3.392426 2.898695 4.209655 4.024881 2.861035 13 C 1.570081 2.522260 2.176731 2.174670 3.277133 14 H 3.078934 3.705324 4.003835 2.944004 3.680086 15 H 2.176731 3.449759 2.475272 2.485912 4.229428 16 H 2.174667 2.759800 2.485908 3.056029 3.658142 6 7 8 9 10 6 H 0.000000 7 H 2.421436 0.000000 8 H 3.040695 1.821278 0.000000 9 C 3.680311 3.395376 2.860906 0.000000 10 C 3.705416 3.907628 2.898445 1.316543 0.000000 11 H 4.540787 3.715208 3.132323 1.074053 2.094177 12 H 3.178007 3.132471 3.186777 1.071968 2.091025 13 C 3.079001 4.187696 3.392270 2.487400 1.506601 14 H 4.582112 4.540588 3.177652 2.073979 1.076042 15 H 4.003886 5.197022 4.209535 3.331979 2.145415 16 H 2.944090 4.395945 4.024693 2.691972 2.142213 11 12 13 14 15 11 H 0.000000 12 H 1.821281 0.000000 13 C 3.473508 2.735663 0.000000 14 H 2.421440 3.040696 2.207736 0.000000 15 H 4.222357 3.711958 1.084293 2.427442 0.000000 16 H 3.751892 2.551193 1.083774 3.041626 1.753189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539107 3.4042202 2.2385951 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2324676781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681622295 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 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 -0.000620578 -0.001378688 -0.001025286 2 6 0.002621356 0.000504280 -0.000197659 3 1 -0.000067514 -0.000040670 -0.000290364 4 1 -0.000170317 -0.000271377 -0.000079564 5 6 0.009105846 0.000696551 -0.000490707 6 1 0.000200175 0.000242590 -0.000034880 7 1 0.001150160 0.000341857 -0.000112432 8 1 0.000785336 -0.000138523 -0.000017381 9 6 -0.009098814 0.000755996 0.000490024 10 6 -0.002619565 0.000522489 0.000198946 11 1 -0.001147745 0.000349363 0.000112378 12 1 -0.000785811 -0.000133434 0.000017186 13 6 0.000610773 -0.001381269 0.001024903 14 1 -0.000199026 0.000243989 0.000035157 15 1 0.000067269 -0.000041009 0.000290145 16 1 0.000168456 -0.000272143 0.000079537 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105846 RMS 0.002005336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34047 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752770 1.200574 -0.232570 2 6 0 1.458584 -0.024869 0.288348 3 1 0 1.234023 2.101866 0.130792 4 1 0 0.780395 1.221994 -1.315841 5 6 0 1.441156 -1.189684 -0.324803 6 1 0 1.923914 0.064771 1.254483 7 1 0 1.890569 -2.065492 0.104676 8 1 0 0.973577 -1.318606 -1.281020 9 6 0 -1.448886 -1.180373 0.324729 10 6 0 -1.458665 -0.015447 -0.288379 11 1 0 -1.903934 -2.053225 -0.104833 12 1 0 -0.982258 -1.312367 1.280993 13 6 0 -0.744970 1.205364 0.232671 14 1 0 -1.923286 0.077254 -1.254567 15 1 0 -1.220415 2.109777 -0.130583 16 1 0 -0.772453 1.226832 1.315945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507063 0.000000 3 H 1.084418 2.144353 0.000000 4 H 1.083835 2.141968 1.752912 0.000000 5 C 2.489120 1.316454 3.329380 2.689787 0.000000 6 H 2.207476 1.076097 2.426599 3.041934 2.073850 7 H 3.474983 2.093917 4.218839 3.749389 1.073994 8 H 2.737567 2.090910 3.709538 2.548173 1.072195 9 C 3.290407 3.128880 4.243666 3.665042 2.962148 10 C 2.524335 2.973725 3.450983 2.756869 3.128757 11 H 4.202571 3.946561 5.212204 4.404454 3.461750 12 H 3.408236 2.932696 4.229876 4.034040 2.909737 13 C 1.568342 2.524326 2.174973 2.173684 3.290316 14 H 3.076947 3.718610 3.998359 2.936677 3.713363 15 H 2.174973 3.450978 2.468328 2.489223 4.243598 16 H 2.173682 2.756853 2.489220 3.055758 3.664924 6 7 8 9 10 6 H 0.000000 7 H 2.420989 0.000000 8 H 3.040665 1.821775 0.000000 9 C 3.713570 3.461764 2.909616 0.000000 10 C 3.718695 3.946459 2.932467 1.316454 0.000000 11 H 4.581055 3.800302 3.194237 1.073994 2.093918 12 H 3.216060 3.194378 3.223235 1.072196 2.090908 13 C 3.077010 4.202493 3.408092 2.489119 1.507062 14 H 4.593085 4.580872 3.215734 2.073851 1.076097 15 H 3.998407 5.212143 4.229766 3.329353 2.144351 16 H 2.936760 4.404345 4.033870 2.689741 2.141962 11 12 13 14 15 11 H 0.000000 12 H 1.821777 0.000000 13 C 3.474983 2.737564 0.000000 14 H 2.420992 3.040666 2.207473 0.000000 15 H 4.218820 3.709492 1.084419 2.426626 0.000000 16 H 3.749351 2.548092 1.083835 3.041953 1.752913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730914 3.3384453 2.2152298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7174041346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682954656 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.76D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 -0.000557161 -0.001300975 -0.001088771 2 6 0.002317435 0.000478056 -0.000229176 3 1 -0.000063300 -0.000042156 -0.000297444 4 1 -0.000172979 -0.000266517 -0.000078054 5 6 0.007960241 0.000685083 -0.000311948 6 1 0.000145526 0.000218614 -0.000024221 7 1 0.000973775 0.000306336 -0.000064769 8 1 0.000724521 -0.000116617 -0.000018719 9 6 -0.007953754 0.000737004 0.000311438 10 6 -0.002315546 0.000494092 0.000230156 11 1 -0.000971627 0.000312683 0.000064744 12 1 -0.000724913 -0.000111919 0.000018562 13 6 0.000548031 -0.001303469 0.001088453 14 1 -0.000144458 0.000219646 0.000024436 15 1 0.000063040 -0.000042484 0.000297275 16 1 0.000171170 -0.000267379 0.000078036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960241 RMS 0.001763215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65474 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750704 1.195869 -0.236673 2 6 0 1.466537 -0.022742 0.287649 3 1 0 1.231762 2.100914 0.117874 4 1 0 0.772715 1.210392 -1.320245 5 6 0 1.468796 -1.187371 -0.325951 6 1 0 1.929549 0.073977 1.254279 7 1 0 1.931826 -2.055807 0.103893 8 1 0 1.003538 -1.323349 -1.282571 9 6 0 -1.476504 -1.177880 0.325876 10 6 0 -1.466608 -0.013266 -0.287677 11 1 0 -1.945122 -2.043272 -0.104052 12 1 0 -1.012235 -1.316915 1.282538 13 6 0 -0.742937 1.200649 0.236773 14 1 0 -1.928877 0.086501 -1.254355 15 1 0 -1.218160 2.108812 -0.117671 16 1 0 -0.764852 1.215190 1.320347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507429 0.000000 3 H 1.084540 2.143328 0.000000 4 H 1.083893 2.141805 1.752695 0.000000 5 C 2.490675 1.316386 3.326558 2.687456 0.000000 6 H 2.207092 1.076155 2.426272 3.042676 2.073746 7 H 3.476267 2.093708 4.215283 3.746967 1.073938 8 H 2.739396 2.090822 3.706604 2.544512 1.072416 9 C 3.303271 3.161849 4.257753 3.670496 3.016580 10 C 2.526080 2.989051 3.451873 2.752835 3.161737 11 H 4.216290 3.984393 5.226483 4.410452 3.526562 12 H 3.424915 2.967996 4.251297 4.043242 2.959651 13 C 1.566888 2.526073 2.173488 2.172924 3.303190 14 H 3.073520 3.730756 3.991304 2.926785 3.745512 15 H 2.173488 3.451869 2.461232 2.493376 4.257691 16 H 2.172923 2.752823 2.493374 3.055627 3.670392 6 7 8 9 10 6 H 0.000000 7 H 2.420615 0.000000 8 H 3.040663 1.822223 0.000000 9 C 3.745701 3.526577 2.959539 0.000000 10 C 3.730834 3.984301 2.967786 1.316385 0.000000 11 H 4.619620 3.882541 3.256040 1.073938 2.093709 12 H 3.254148 3.256173 3.262387 1.072417 2.090821 13 C 3.073579 4.216221 3.424785 2.490675 1.507428 14 H 4.602266 4.619453 3.253848 2.073747 1.076156 15 H 3.991350 5.226429 4.251196 3.326533 2.143326 16 H 2.926863 4.410358 4.043089 2.687416 2.141800 11 12 13 14 15 11 H 0.000000 12 H 1.822225 0.000000 13 C 3.476268 2.739394 0.000000 14 H 2.420618 3.040663 2.207089 0.000000 15 H 4.215265 3.706562 1.084540 2.426296 0.000000 16 H 3.746935 2.544442 1.083892 3.042693 1.752696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936896 3.2747504 2.1925391 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2227246221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684126552 A.U. after 10 cycles Convg = 0.5589D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 5.33D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.70D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511884 -0.001210873 -0.001123414 2 6 0.002006702 0.000441217 -0.000251793 3 1 -0.000059851 -0.000045163 -0.000299509 4 1 -0.000172911 -0.000258705 -0.000072474 5 6 0.006951196 0.000668526 -0.000177841 6 1 0.000096168 0.000194654 -0.000016673 7 1 0.000824460 0.000274245 -0.000027761 8 1 0.000666809 -0.000096815 -0.000017958 9 6 -0.006945207 0.000713816 0.000177461 10 6 -0.002004834 0.000455065 0.000252551 11 1 -0.000822553 0.000279615 0.000027755 12 1 -0.000667124 -0.000092495 0.000017833 13 6 0.000503490 -0.001213333 0.001123141 14 1 -0.000095199 0.000195356 0.000016841 15 1 0.000059567 -0.000045483 0.000299377 16 1 0.000171170 -0.000259626 0.000072462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951196 RMS 0.001548092 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96901 # 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 0.748522 1.190896 -0.241405 2 6 0 1.474291 -0.020485 0.286793 3 1 0 1.229499 2.099906 0.103328 4 1 0 0.764036 1.197696 -1.325220 5 6 0 1.496243 -1.184869 -0.326765 6 1 0 1.933683 0.083335 1.254483 7 1 0 1.971649 -2.045880 0.104375 8 1 0 1.034781 -1.327923 -1.284428 9 6 0 -1.503929 -1.175198 0.326687 10 6 0 -1.474351 -0.010956 -0.286818 11 1 0 -1.984875 -2.033086 -0.104535 12 1 0 -1.043494 -1.321286 1.284388 13 6 0 -0.740789 1.195666 0.241505 14 1 0 -1.932963 0.095888 -1.254550 15 1 0 -1.215902 2.107792 -0.103130 16 1 0 -0.756259 1.202446 1.325320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507706 0.000000 3 H 1.084656 2.142345 0.000000 4 H 1.083947 2.141731 1.752538 0.000000 5 C 2.492114 1.316330 3.323534 2.685080 0.000000 6 H 2.206577 1.076218 2.426436 3.043804 2.073654 7 H 3.477402 2.093530 4.211690 3.744711 1.073887 8 H 2.741221 2.090765 3.703214 2.540416 1.072628 9 C 3.315821 3.194487 4.271748 3.674655 3.070525 10 C 2.527386 3.003933 3.452356 2.747635 3.194386 11 H 4.228978 4.021136 5.239946 4.414129 3.589853 12 H 3.442445 3.004417 4.273869 4.052467 3.010762 13 C 1.565654 2.527381 2.172275 2.172356 3.315749 14 H 3.068529 3.741478 3.982598 2.914237 3.776318 15 H 2.172276 3.452353 2.454114 2.498387 4.271693 16 H 2.172355 2.747626 2.498386 3.055599 3.674564 6 7 8 9 10 6 H 0.000000 7 H 2.420278 0.000000 8 H 3.040682 1.822624 0.000000 9 C 3.776491 3.589868 3.010658 0.000000 10 C 3.741550 4.021053 3.004226 1.316329 0.000000 11 H 4.656315 3.962057 3.317789 1.073887 2.093531 12 H 3.292026 3.317914 3.304253 1.072629 2.090763 13 C 3.068584 4.228918 3.442328 2.492114 1.507705 14 H 4.609377 4.656162 3.291753 2.073654 1.076218 15 H 3.982641 5.239899 4.273778 3.323511 2.142342 16 H 2.914312 4.414047 4.052330 2.685046 2.141726 11 12 13 14 15 11 H 0.000000 12 H 1.822626 0.000000 13 C 3.477403 2.741219 0.000000 14 H 2.420281 3.040682 2.206574 0.000000 15 H 4.211673 3.703176 1.084657 2.426458 0.000000 16 H 3.744683 2.540355 1.083947 3.043819 1.752539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155990 3.2133203 2.1706090 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7505815939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685156989 A.U. after 10 cycles Convg = 0.4779D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-15 1.64D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 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 -0.000475175 -0.001114093 -0.001126393 2 6 0.001710350 0.000395415 -0.000266419 3 1 -0.000057442 -0.000049362 -0.000295601 4 1 -0.000169266 -0.000247601 -0.000063037 5 6 0.006063240 0.000649428 -0.000081912 6 1 0.000053841 0.000170781 -0.000012417 7 1 0.000698195 0.000245690 -0.000000642 8 1 0.000611939 -0.000078494 -0.000015188 9 6 -0.006057698 0.000688880 0.000081629 10 6 -0.001708603 0.000407194 0.000267015 11 1 -0.000696501 0.000250236 0.000000649 12 1 -0.000612177 -0.000074536 0.000015091 13 6 0.000467537 -0.001116518 0.001126151 14 1 -0.000052982 0.000171202 0.000012546 15 1 0.000057128 -0.000049680 0.000295497 16 1 0.000167613 -0.000248544 0.000063030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063240 RMS 0.001357402 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28328 # 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 0.746205 1.185688 -0.246707 2 6 0 1.481751 -0.018136 0.285785 3 1 0 1.227226 2.098802 0.087300 4 1 0 0.754440 1.183998 -1.330673 5 6 0 1.523492 -1.182169 -0.327302 6 1 0 1.936256 0.092734 1.255073 7 1 0 2.010142 -2.035723 0.106000 8 1 0 1.067230 -1.332271 -1.286601 9 6 0 -1.531154 -1.172321 0.327223 10 6 0 -1.481800 -0.008556 -0.285807 11 1 0 -2.023297 -2.022678 -0.106160 12 1 0 -1.075958 -1.325424 1.286555 13 6 0 -0.738508 1.190445 0.246806 14 1 0 -1.935487 0.105307 -1.255132 15 1 0 -1.213636 2.106675 -0.087106 16 1 0 -0.746753 1.188695 1.330772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 H 1.084767 2.141402 0.000000 4 H 1.083999 2.141739 1.752438 0.000000 5 C 2.493474 1.316279 3.320307 2.682712 0.000000 6 H 2.205927 1.076284 2.427082 3.045264 2.073563 7 H 3.478423 2.093365 4.208040 3.742649 1.073841 8 H 2.743092 2.090736 3.699387 2.536019 1.072828 9 C 3.328057 3.226678 4.285612 3.677608 3.123997 10 C 2.528192 3.018185 3.452389 2.741295 3.226587 11 H 4.240697 4.056744 5.252611 4.415657 3.651721 12 H 3.460759 3.041779 4.297464 4.061705 3.063037 13 C 1.564593 2.528188 2.171328 2.171952 3.327993 14 H 3.061963 3.750624 3.972267 2.899136 3.805653 15 H 2.171328 3.452387 2.447098 2.504219 4.285563 16 H 2.171952 2.741289 2.504219 3.055633 3.677528 6 7 8 9 10 6 H 0.000000 7 H 2.419950 0.000000 8 H 3.040716 1.822983 0.000000 9 C 3.805811 3.651736 3.062941 0.000000 10 C 3.750690 4.056670 3.041605 1.316279 0.000000 11 H 4.691053 4.039036 3.379565 1.073841 2.093365 12 H 3.329503 3.379681 3.348796 1.072829 2.090735 13 C 3.062015 4.240644 3.460654 2.493475 1.507900 14 H 4.614291 4.690914 3.329254 2.073563 1.076284 15 H 3.972306 5.252570 4.297381 3.320286 2.141400 16 H 2.899206 4.415586 4.061581 2.682683 2.141735 11 12 13 14 15 11 H 0.000000 12 H 1.822984 0.000000 13 C 3.478423 2.743091 0.000000 14 H 2.419952 3.040716 2.205924 0.000000 15 H 4.208024 3.699351 1.084767 2.427102 0.000000 16 H 3.742626 2.535966 1.083999 3.045277 1.752439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387569 3.1542027 2.1494716 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3018167678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686062429 A.U. after 9 cycles Convg = 0.8038D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440593 -0.001014820 -0.001096471 2 6 0.001442003 0.000342295 -0.000273250 3 1 -0.000056021 -0.000054207 -0.000285139 4 1 -0.000161595 -0.000233068 -0.000050471 5 6 0.005281710 0.000629232 -0.000018692 6 1 0.000019658 0.000147136 -0.000011272 7 1 0.000591480 0.000220556 0.000017380 8 1 0.000559317 -0.000061267 -0.000010692 9 6 -0.005276561 0.000663549 0.000018481 10 6 -0.001440457 0.000352215 0.000273727 11 1 -0.000589973 0.000224406 -0.000017366 12 1 -0.000559479 -0.000057658 0.000010620 13 6 0.000433703 -0.001017176 0.001096253 14 1 -0.000018916 0.000147328 0.000011370 15 1 0.000055675 -0.000054526 0.000285056 16 1 0.000160049 -0.000233995 0.000050467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281710 RMS 0.001188372 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59756 # 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 0.743757 1.180272 -0.252477 2 6 0 1.488871 -0.015741 0.284638 3 1 0 1.224919 2.097554 0.070044 4 1 0 0.744083 1.169451 -1.336468 5 6 0 1.550550 -1.179258 -0.327638 6 1 0 1.937318 0.102046 1.256006 7 1 0 2.047449 -2.025339 0.108576 8 1 0 1.100782 -1.336314 -1.289097 9 6 0 -1.558188 -1.169234 0.327558 10 6 0 -1.488908 -0.006112 -0.284657 11 1 0 -2.060533 -2.012051 -0.108735 12 1 0 -1.109523 -1.329250 1.289045 13 6 0 -0.736096 1.185015 0.252574 14 1 0 -1.936501 0.114629 -1.256057 15 1 0 -1.211335 2.105413 -0.069855 16 1 0 -0.736493 1.174087 1.336565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.084870 2.140499 0.000000 4 H 1.084046 2.141815 1.752386 0.000000 5 C 2.494784 1.316229 3.316879 2.680404 0.000000 6 H 2.205149 1.076353 2.428183 3.046980 2.073465 7 H 3.479355 2.093201 4.204318 3.740802 1.073799 8 H 2.745041 2.090733 3.695149 2.531469 1.073015 9 C 3.339995 3.258368 4.299291 3.679522 3.177048 10 C 2.528504 3.031725 3.451968 2.733954 3.258286 11 H 4.251544 4.091243 5.264505 4.415332 3.712329 12 H 3.479746 3.079902 4.321871 4.070956 3.116433 13 C 1.563670 2.528502 2.170627 2.171688 3.339938 14 H 3.053940 3.758179 3.960443 2.881779 3.833488 15 H 2.170627 3.451966 2.440280 2.510776 4.299247 16 H 2.171688 2.733950 2.510777 3.055689 3.679452 6 7 8 9 10 6 H 0.000000 7 H 2.419605 0.000000 8 H 3.040760 1.823300 0.000000 9 C 3.833631 3.712343 3.116346 0.000000 10 C 3.758240 4.091177 3.079745 1.316229 0.000000 11 H 4.723848 4.113748 3.441480 1.073799 2.093201 12 H 3.366443 3.441587 3.395926 1.073015 2.090733 13 C 3.053987 4.251498 3.479651 2.494784 1.508022 14 H 4.617044 4.723722 3.366217 2.073466 1.076353 15 H 3.960480 5.264468 4.321796 3.316859 2.140497 16 H 2.881844 4.415270 4.070846 2.680379 2.141812 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 C 3.479355 2.745040 0.000000 14 H 2.419607 3.040760 2.205146 0.000000 15 H 4.204302 3.695116 1.084871 2.428202 0.000000 16 H 3.740782 2.531423 1.084046 3.046992 1.752387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631495 3.0973081 2.1291001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8758353004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686856763 A.U. after 9 cycles Convg = 0.6166D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 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 -0.000403927 -0.000915932 -0.001034742 2 6 0.001208669 0.000283446 -0.000272380 3 1 -0.000055230 -0.000058945 -0.000268031 4 1 -0.000149886 -0.000215209 -0.000035978 5 6 0.004592697 0.000608607 0.000016753 6 1 -0.000006070 0.000123868 -0.000012617 7 1 0.000501139 0.000198473 0.000027337 8 1 0.000508412 -0.000044923 -0.000005066 9 6 -0.004587892 0.000638402 -0.000016909 10 6 -0.001207386 0.000291756 0.000272766 11 1 -0.000499793 0.000201735 -0.000027319 12 1 -0.000508499 -0.000041650 0.000005015 13 6 0.000397760 -0.000918169 0.001034545 14 1 0.000006690 0.000123889 0.000012689 15 1 0.000054852 -0.000059266 0.000267962 16 1 0.000148466 -0.000216084 0.000035976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592697 RMS 0.001038112 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91184 # 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 0.741199 1.174671 -0.258574 2 6 0 1.495655 -0.013354 0.283372 3 1 0 1.222542 2.096114 0.051918 4 1 0 0.733193 1.154254 -1.342439 5 6 0 1.577453 -1.176116 -0.327869 6 1 0 1.937010 0.111124 1.257229 7 1 0 2.083758 -2.014726 0.111848 8 1 0 1.135324 -1.339946 -1.291928 9 6 0 -1.585065 -1.165916 0.327788 10 6 0 -1.495680 -0.003679 -0.283389 11 1 0 -2.096770 -2.001202 -0.112007 12 1 0 -1.144076 -1.332658 1.291870 13 6 0 -0.733576 1.179401 0.258670 14 1 0 -1.936147 0.123708 -1.257272 15 1 0 -1.208967 2.103959 -0.051732 16 1 0 -0.725702 1.158826 1.342533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084966 2.139630 0.000000 4 H 1.084087 2.141942 1.752368 0.000000 5 C 2.496061 1.316177 3.313259 2.678199 0.000000 6 H 2.204258 1.076423 2.429696 3.048864 2.073355 7 H 3.480220 2.093031 4.200511 3.739173 1.073761 8 H 2.747081 2.090755 3.690533 2.526914 1.073186 9 C 3.351668 3.289561 4.312726 3.680648 3.229785 10 C 2.528390 3.044568 3.451129 2.725852 3.289488 11 H 4.261658 4.124729 5.275671 4.413565 3.771906 12 H 3.499263 3.118624 4.346820 4.080252 3.170927 13 C 1.562859 2.528388 2.170140 2.171542 3.351618 14 H 3.044685 3.764258 3.947363 2.862630 3.859885 15 H 2.170140 3.451128 2.433730 2.517905 4.312688 16 H 2.171542 2.725850 2.517906 3.055727 3.680587 6 7 8 9 10 6 H 0.000000 7 H 2.419229 0.000000 8 H 3.040807 1.823580 0.000000 9 C 3.860014 3.771919 3.170848 0.000000 10 C 3.764312 4.124669 3.118483 1.316177 0.000000 11 H 4.754799 4.186539 3.503699 1.073761 2.093031 12 H 3.402764 3.503796 3.445537 1.073186 2.090754 13 C 3.044728 4.261617 3.499178 2.496062 1.508081 14 H 4.617815 4.754685 3.402560 2.073356 1.076423 15 H 3.947397 5.275638 4.346753 3.313241 2.139628 16 H 2.862690 4.413512 4.080154 2.678178 2.141940 11 12 13 14 15 11 H 0.000000 12 H 1.823580 0.000000 13 C 3.480220 2.747081 0.000000 14 H 2.419231 3.040807 2.204256 0.000000 15 H 4.200497 3.690503 1.084967 2.429714 0.000000 16 H 3.739156 2.526875 1.084087 3.048874 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888093 3.0424258 2.1094123 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4706375910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687551480 A.U. after 9 cycles Convg = 0.5264D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-15 1.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363028 -0.000819252 -0.000944776 2 6 0.001011604 0.000220462 -0.000264051 3 1 -0.000054473 -0.000062760 -0.000244770 4 1 -0.000134557 -0.000194448 -0.000021069 5 6 0.003983127 0.000587765 0.000029135 6 1 -0.000023749 0.000101124 -0.000015543 7 1 0.000424418 0.000178889 0.000030511 8 1 0.000458814 -0.000029376 0.000000911 9 6 -0.003978626 0.000613567 -0.000029248 10 6 -0.001010633 0.000227419 0.000264362 11 1 -0.000423213 0.000181652 -0.000030492 12 1 -0.000458827 -0.000026430 -0.000000942 13 6 0.000357548 -0.000821311 0.000944599 14 1 0.000024246 0.000101026 0.000015592 15 1 0.000054069 -0.000063082 0.000244714 16 1 0.000133279 -0.000195244 0.000021069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983127 RMS 0.000903815 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22613 # 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 0.738577 1.168907 -0.264828 2 6 0 1.502141 -0.011037 0.282020 3 1 0 1.220063 2.094434 0.033357 4 1 0 0.722052 1.138646 -1.348401 5 6 0 1.604256 -1.172714 -0.328110 6 1 0 1.935530 0.119799 1.258695 7 1 0 2.119284 -2.003882 0.115507 8 1 0 1.170751 -1.343032 -1.295129 9 6 0 -1.611842 -1.162340 0.328028 10 6 0 -1.502154 -0.001319 -0.282035 11 1 0 -2.132222 -1.990127 -0.115665 12 1 0 -1.179512 -1.335516 1.295066 13 6 0 -0.730992 1.173622 0.264923 14 1 0 -1.934622 0.132377 -1.258731 15 1 0 -1.206498 2.102264 -0.033175 16 1 0 -0.714664 1.143151 1.348494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508093 0.000000 3 H 1.085055 2.138787 0.000000 4 H 1.084122 2.142098 1.752371 0.000000 5 C 2.497317 1.316122 3.309459 2.676128 0.000000 6 H 2.203281 1.076494 2.431569 3.050824 2.073230 7 H 3.481035 2.092850 4.196611 3.737749 1.073728 8 H 2.749207 2.090796 3.685578 2.522478 1.073341 9 C 3.363132 3.320317 4.325863 3.681306 3.282363 10 C 2.527963 3.056802 3.449945 2.717306 3.320251 11 H 4.271210 4.157349 5.286177 4.410867 3.830740 12 H 3.519157 3.157811 4.372005 4.089663 3.226541 13 C 1.562143 2.527962 2.169824 2.171492 3.363088 14 H 3.034506 3.769061 3.933345 2.842276 3.884968 15 H 2.169823 3.449945 2.427486 2.525408 4.325830 16 H 2.171492 2.717305 2.525410 3.055719 3.681253 6 7 8 9 10 6 H 0.000000 7 H 2.418815 0.000000 8 H 3.040852 1.823824 0.000000 9 C 3.885083 3.830752 3.226471 0.000000 10 C 3.769110 4.157296 3.157685 1.316122 0.000000 11 H 4.784064 4.257809 3.566441 1.073728 2.092850 12 H 3.438423 3.566529 3.497557 1.073342 2.090796 13 C 3.034545 4.271174 3.519082 2.497318 1.508092 14 H 4.616889 4.783961 3.438241 2.073230 1.076494 15 H 3.933375 5.286149 4.371945 3.309442 2.138786 16 H 2.842331 4.410820 4.089577 2.676110 2.142096 11 12 13 14 15 11 H 0.000000 12 H 1.823824 0.000000 13 C 3.481035 2.749207 0.000000 14 H 2.418816 3.040852 2.203279 0.000000 15 H 4.196598 3.685550 1.085055 2.431585 0.000000 16 H 3.737735 2.522445 1.084122 3.050833 1.752372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158092 2.9892582 2.0902838 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0830995822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688156052 A.U. after 9 cycles Convg = 0.5089D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317407 -0.000725887 -0.000832585 2 6 0.000847752 0.000154845 -0.000248883 3 1 -0.000053101 -0.000064888 -0.000216447 4 1 -0.000116443 -0.000171495 -0.000007292 5 6 0.003441106 0.000566807 0.000023128 6 1 -0.000034545 0.000079029 -0.000019028 7 1 0.000358815 0.000161143 0.000028430 8 1 0.000410508 -0.000014578 0.000006423 9 6 -0.003436875 0.000589066 -0.000023208 10 6 -0.000847125 0.000160683 0.000249132 11 1 -0.000357735 0.000163479 -0.000028411 12 1 -0.000410449 -0.000011949 -0.000006437 13 6 0.000312575 -0.000727715 0.000832426 14 1 0.000034921 0.000078857 0.000019057 15 1 0.000052683 -0.000065206 0.000216400 16 1 0.000115319 -0.000172189 0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441106 RMS 0.000783045 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54043 # 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 0.735946 1.162999 -0.271051 2 6 0 1.508382 -0.008865 0.280626 3 1 0 1.217462 2.092473 0.014851 4 1 0 0.710985 1.122890 -1.354172 5 6 0 1.631034 -1.169015 -0.328501 6 1 0 1.933071 0.127868 1.260387 7 1 0 2.154241 -1.992810 0.119206 8 1 0 1.206996 -1.345399 -1.298780 9 6 0 -1.638591 -1.158467 0.328418 10 6 0 -1.508384 0.000896 -0.280638 11 1 0 -2.167105 -1.978828 -0.119363 12 1 0 -1.215760 -1.337649 1.298711 13 6 0 -0.728401 1.167699 0.271146 14 1 0 -1.932122 0.140434 -1.260416 15 1 0 -1.203909 2.100286 -0.014672 16 1 0 -0.703700 1.127329 1.354263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085135 2.137964 0.000000 4 H 1.084151 2.142260 1.752379 0.000000 5 C 2.498554 1.316064 3.305485 2.674195 0.000000 6 H 2.202250 1.076563 2.433747 3.052782 2.073088 7 H 3.481809 2.092660 4.192610 3.736498 1.073697 8 H 2.751395 2.090856 3.680312 2.518243 1.073481 9 C 3.374462 3.350718 4.338660 3.681876 3.334982 10 C 2.527369 3.068549 3.448513 2.708679 3.350660 11 H 4.280396 4.189266 5.296111 4.407813 3.889138 12 H 3.539287 3.197361 4.397113 4.099316 3.283366 13 C 1.561509 2.527368 2.169626 2.171519 3.374424 14 H 3.023751 3.772820 3.918755 2.821352 3.908862 15 H 2.169626 3.448513 2.421564 2.533058 4.338631 16 H 2.171520 2.708679 2.533059 3.055646 3.681830 6 7 8 9 10 6 H 0.000000 7 H 2.418364 0.000000 8 H 3.040894 1.824034 0.000000 9 C 3.908964 3.889149 3.283304 0.000000 10 C 3.772863 4.189219 3.197250 1.316064 0.000000 11 H 4.811790 4.327949 3.629989 1.073697 2.092661 12 H 3.473378 3.630066 3.552009 1.073481 2.090855 13 C 3.023785 4.280365 3.539221 2.498554 1.508068 14 H 4.614577 4.811699 3.473216 2.073088 1.076563 15 H 3.918782 5.296086 4.397061 3.305470 2.137963 16 H 2.821400 4.407773 4.099241 2.674181 2.142258 11 12 13 14 15 11 H 0.000000 12 H 1.824034 0.000000 13 C 3.481809 2.751396 0.000000 14 H 2.418365 3.040894 2.202248 0.000000 15 H 4.192598 3.680287 1.085136 2.433761 0.000000 16 H 3.736487 2.518215 1.084150 3.052790 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442469 2.9374738 2.0715720 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7094963201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688678491 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.48D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 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 -0.000268071 -0.000636452 -0.000705948 2 6 0.000711158 0.000087951 -0.000227936 3 1 -0.000050541 -0.000064770 -0.000184647 4 1 -0.000096691 -0.000147280 0.000004031 5 6 0.002956365 0.000545964 0.000003425 6 1 -0.000040171 0.000057660 -0.000022247 7 1 0.000302209 0.000144567 0.000022757 8 1 0.000363861 -0.000000464 0.000010904 9 6 -0.002952377 0.000565059 -0.000003477 10 6 -0.000710896 0.000092860 0.000228130 11 1 -0.000301242 0.000146533 -0.000022739 12 1 -0.000363730 0.000001862 -0.000010903 13 6 0.000263849 -0.000638007 0.000705809 14 1 0.000040428 0.000057448 0.000022259 15 1 0.000050123 -0.000065074 0.000184608 16 1 0.000095727 -0.000147858 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956365 RMS 0.000673929 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85473 # 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 0.733379 1.156969 -0.277047 2 6 0 1.514420 -0.006923 0.279248 3 1 0 1.214742 2.090196 -0.003081 4 1 0 0.700336 1.107270 -1.359576 5 6 0 1.657865 -1.164973 -0.329204 6 1 0 1.929760 0.135077 1.262336 7 1 0 2.188807 -1.981528 0.122574 8 1 0 1.244048 -1.346817 -1.303022 9 6 0 -1.665392 -1.154252 0.329121 10 6 0 -1.514412 0.002879 -0.279258 11 1 0 -2.201595 -1.967321 -0.122729 12 1 0 -1.252810 -1.338829 1.302948 13 6 0 -0.725873 1.161654 0.277140 14 1 0 -1.928774 0.147624 -1.262359 15 1 0 -1.201202 2.097993 0.003257 16 1 0 -0.693154 1.111645 1.359665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085210 2.137153 0.000000 4 H 1.084173 2.142406 1.752380 0.000000 5 C 2.499762 1.316006 3.301340 2.672380 0.000000 6 H 2.201203 1.076631 2.436190 3.054679 2.072935 7 H 3.482547 2.092465 4.188500 3.735370 1.073669 8 H 2.753607 2.090931 3.674747 2.514232 1.073607 9 C 3.385747 3.380837 4.351088 3.682777 3.387852 10 C 2.526755 3.079911 3.446948 2.700348 3.380786 11 H 4.289415 4.220607 5.305575 4.405010 3.947382 12 H 3.559542 3.237206 4.421848 4.109406 3.341583 13 C 1.560949 2.526755 2.169493 2.171606 3.385713 14 H 3.012752 3.775715 3.903980 2.800463 3.931624 15 H 2.169493 3.446947 2.415965 2.540609 4.351062 16 H 2.171607 2.700348 2.540611 3.055504 3.682738 6 7 8 9 10 6 H 0.000000 7 H 2.417888 0.000000 8 H 3.040933 1.824212 0.000000 9 C 3.931714 3.947391 3.341528 0.000000 10 C 3.775753 4.220566 3.237109 1.316006 0.000000 11 H 4.838035 4.397273 3.694668 1.073669 2.092465 12 H 3.507535 3.694736 3.609078 1.073607 2.090931 13 C 3.012782 4.289387 3.559484 2.499763 1.508023 14 H 4.611131 4.837955 3.507394 2.072935 1.076631 15 H 3.904003 5.305553 4.421802 3.301326 2.137152 16 H 2.800506 4.404976 4.109341 2.672368 2.142404 11 12 13 14 15 11 H 0.000000 12 H 1.824213 0.000000 13 C 3.482547 2.753608 0.000000 14 H 2.417888 3.040933 2.201201 0.000000 15 H 4.188489 3.674725 1.085210 2.436202 0.000000 16 H 3.735361 2.514210 1.084173 3.054685 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742223 2.8867686 2.0531460 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3461862928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689125961 A.U. after 9 cycles Convg = 0.6714D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217085 -0.000551274 -0.000573519 2 6 0.000594784 0.000020889 -0.000202764 3 1 -0.000046420 -0.000062127 -0.000151245 4 1 -0.000076602 -0.000122816 0.000011987 5 6 0.002520686 0.000525775 -0.000025245 6 1 -0.000042612 0.000037027 -0.000024845 7 1 0.000252926 0.000128546 0.000015167 8 1 0.000319570 0.000013067 0.000014237 9 6 -0.002516917 0.000542029 0.000025217 10 6 -0.000594897 0.000025010 0.000202911 11 1 -0.000252069 0.000130191 -0.000015150 12 1 -0.000319371 0.000015105 -0.000014223 13 6 0.000213436 -0.000552534 0.000573399 14 1 0.000042753 0.000036796 0.000024843 15 1 0.000046019 -0.000062408 0.000151214 16 1 0.000075800 -0.000123274 -0.000011984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520686 RMS 0.000575268 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16902 # 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 0.730952 1.150851 -0.282617 2 6 0 1.520258 -0.005316 0.277957 3 1 0 1.211939 2.087581 -0.019899 4 1 0 0.690462 1.092086 -1.364457 5 6 0 1.684814 -1.160534 -0.330412 6 1 0 1.925588 0.141096 1.264641 7 1 0 2.223081 -1.970083 0.125226 8 1 0 1.281973 -1.346988 -1.308078 9 6 0 -1.692308 -1.149638 0.330328 10 6 0 -1.520242 0.004525 -0.277966 11 1 0 -2.235792 -1.955654 -0.125380 12 1 0 -1.290725 -1.338756 1.307999 13 6 0 -0.723487 1.155522 0.282710 14 1 0 -1.924573 0.153619 -1.264658 15 1 0 -1.198416 2.095360 0.020073 16 1 0 -0.683378 1.096401 1.364544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507969 0.000000 3 H 1.085280 2.136351 0.000000 4 H 1.084191 2.142516 1.752365 0.000000 5 C 2.500928 1.315948 3.297011 2.670633 0.000000 6 H 2.200175 1.076696 2.438881 3.056481 2.072778 7 H 3.483248 2.092271 4.184269 3.734295 1.073642 8 H 2.755793 2.091021 3.668865 2.510407 1.073721 9 C 3.397078 3.410688 4.363129 3.684455 3.441170 10 C 2.526254 3.090919 3.445364 2.692668 3.410644 11 H 4.298450 4.251401 5.314671 4.403066 4.005672 12 H 3.579858 3.277296 4.445945 4.120208 3.401468 13 C 1.560452 2.526254 2.169373 2.171735 3.397050 14 H 3.001781 3.777801 3.889388 2.780123 3.953162 15 H 2.169373 3.445364 2.410699 2.547811 4.363107 16 H 2.171735 2.692668 2.547813 3.055307 3.684422 6 7 8 9 10 6 H 0.000000 7 H 2.417405 0.000000 8 H 3.040973 1.824361 0.000000 9 C 3.953240 4.005679 3.401421 0.000000 10 C 3.777834 4.251365 3.277213 1.315948 0.000000 11 H 4.862674 4.465933 3.760840 1.073642 2.092271 12 H 3.540693 3.760898 3.669155 1.073721 2.091021 13 C 3.001807 4.298426 3.579808 2.500928 1.507968 14 H 4.606652 4.862605 3.540571 2.072778 1.076696 15 H 3.889408 5.314652 4.445906 3.296999 2.136350 16 H 2.780160 4.403037 4.120153 2.670624 2.142515 11 12 13 14 15 11 H 0.000000 12 H 1.824361 0.000000 13 C 3.483248 2.755794 0.000000 14 H 2.417405 3.040973 2.200173 0.000000 15 H 4.184259 3.668846 1.085280 2.438892 0.000000 16 H 3.734287 2.510390 1.084191 3.056486 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058077 2.8369277 2.0349178 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9903304511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689505319 A.U. after 9 cycles Convg = 0.7998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.15D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167149 -0.000470635 -0.000443645 2 6 0.000492288 -0.000045655 -0.000175473 3 1 -0.000040620 -0.000056955 -0.000118125 4 1 -0.000057454 -0.000099059 0.000016158 5 6 0.002128171 0.000507160 -0.000058247 6 1 -0.000043776 0.000017072 -0.000027119 7 1 0.000209800 0.000112632 0.000007193 8 1 0.000278564 0.000026204 0.000017020 9 6 -0.002124597 0.000520857 0.000058238 10 6 -0.000492781 -0.000042225 0.000175579 11 1 -0.000209050 0.000113995 -0.000007178 12 1 -0.000278297 0.000027976 -0.000016993 13 6 0.000164038 -0.000471598 0.000443544 14 1 0.000043803 0.000016831 0.000027104 15 1 0.000040252 -0.000057200 0.000118099 16 1 0.000056807 -0.000099401 -0.000016155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128171 RMS 0.000486531 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48329 # 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 0.728749 1.144697 -0.287565 2 6 0 1.525830 -0.004177 0.276837 3 1 0 1.209136 2.084613 -0.035049 4 1 0 0.681717 1.077670 -1.368675 5 6 0 1.711914 -1.155635 -0.332340 6 1 0 1.920359 0.145495 1.267472 7 1 0 2.257043 -1.958563 0.126777 8 1 0 1.320917 -1.345529 -1.314259 9 6 0 -1.719373 -1.144563 0.332256 10 6 0 -1.525809 0.005702 -0.276844 11 1 0 -2.269677 -1.943914 -0.126930 12 1 0 -1.329649 -1.337046 1.314177 13 6 0 -0.721325 1.149355 0.287656 14 1 0 -1.919326 0.157988 -1.267483 15 1 0 -1.195631 2.092376 0.035219 16 1 0 -0.674728 1.081933 1.368760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507913 0.000000 3 H 1.085347 2.135559 0.000000 4 H 1.084206 2.142576 1.752331 0.000000 5 C 2.502028 1.315894 3.292472 2.668885 0.000000 6 H 2.199200 1.076760 2.441839 3.058178 2.072628 7 H 3.483904 2.092084 4.179901 3.733195 1.073615 8 H 2.757895 2.091124 3.662615 2.506677 1.073826 9 C 3.408547 3.440187 4.374775 3.687373 3.495074 10 C 2.525957 3.101477 3.443874 2.685961 3.440150 11 H 4.307654 4.281528 5.323497 4.402571 4.064068 12 H 3.600226 3.317585 4.469182 4.132087 3.463385 13 C 1.560005 2.525957 2.169222 2.171888 3.408522 14 H 2.991009 3.778931 3.875313 2.760703 3.973160 15 H 2.169222 3.443874 2.405807 2.554405 4.374756 16 H 2.171889 2.685961 2.554406 3.055080 3.687345 6 7 8 9 10 6 H 0.000000 7 H 2.416940 0.000000 8 H 3.041022 1.824480 0.000000 9 C 3.973226 4.064074 3.463345 0.000000 10 C 3.778959 4.281497 3.317515 1.315894 0.000000 11 H 4.885324 4.533848 3.828862 1.073615 2.092084 12 H 3.572487 3.828911 3.732860 1.073826 2.091123 13 C 2.991031 4.307634 3.600184 2.502029 1.507912 14 H 4.601015 4.885265 3.572384 2.072628 1.076760 15 H 3.875331 5.323481 4.469149 3.292462 2.135558 16 H 2.760734 4.402547 4.132041 2.668878 2.142575 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483904 2.757896 0.000000 14 H 2.416940 3.041022 2.199199 0.000000 15 H 4.179892 3.662598 1.085348 2.441848 0.000000 16 H 3.733189 2.506663 1.084206 3.058182 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390097 2.7878791 2.0168685 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6405383717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689823543 A.U. after 9 cycles Convg = 0.9718D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120945 -0.000394927 -0.000323377 2 6 0.000399626 -0.000111406 -0.000148475 3 1 -0.000033309 -0.000049500 -0.000086935 4 1 -0.000040308 -0.000076801 0.000016639 5 6 0.001775239 0.000491523 -0.000091230 6 1 -0.000045211 -0.000002377 -0.000030224 7 1 0.000172229 0.000096506 0.000000098 8 1 0.000241837 0.000039241 0.000020673 9 6 -0.001771830 0.000502922 0.000091237 10 6 -0.000400498 -0.000108598 0.000148545 11 1 -0.000171586 0.000097624 -0.000000085 12 1 -0.000241499 0.000040775 -0.000020635 13 6 0.000118335 -0.000395613 0.000323293 14 1 0.000045126 -0.000002631 0.000030197 15 1 0.000032989 -0.000049700 0.000086915 16 1 0.000039806 -0.000077039 -0.000016636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775239 RMS 0.000407819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79752 # 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 0.726855 1.138588 -0.291695 2 6 0 1.530991 -0.003668 0.275978 3 1 0 1.206460 2.081292 -0.047945 4 1 0 0.674461 1.064409 -1.372106 5 6 0 1.739141 -1.150208 -0.335227 6 1 0 1.913675 0.147729 1.271058 7 1 0 2.290523 -1.947109 0.126849 8 1 0 1.361087 -1.341967 -1.321951 9 6 0 -1.746560 -1.138959 0.335142 10 6 0 -1.530969 0.006246 -0.275984 11 1 0 -2.303080 -1.932243 -0.127000 12 1 0 -1.369785 -1.333226 1.321865 13 6 0 -0.719471 1.143235 0.291785 14 1 0 -1.912636 0.160182 -1.271065 15 1 0 -1.192976 2.089039 0.048114 16 1 0 -0.667558 1.068628 1.372189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085415 2.134785 0.000000 4 H 1.084221 2.142572 1.752277 0.000000 5 C 2.503039 1.315846 3.287685 2.667056 0.000000 6 H 2.198304 1.076825 2.445116 3.059782 2.072499 7 H 3.484504 2.091911 4.175376 3.731992 1.073587 8 H 2.759861 2.091241 3.655913 2.502921 1.073928 9 C 3.420224 3.469110 4.386013 3.692001 3.549596 10 C 2.525909 3.111327 3.442577 2.680506 3.469080 11 H 4.317133 4.310672 5.332128 4.404085 4.122437 12 H 3.620682 3.357991 4.491365 4.145488 3.527728 13 C 1.559592 2.525908 2.169004 2.172047 3.420204 14 H 2.980496 3.778724 3.862052 2.742427 3.991039 15 H 2.169003 3.442577 2.401371 2.560119 4.385997 16 H 2.172048 2.680506 2.560120 3.054863 3.691978 6 7 8 9 10 6 H 0.000000 7 H 2.416521 0.000000 8 H 3.041092 1.824574 0.000000 9 C 3.991093 4.122443 3.527696 0.000000 10 C 3.778747 4.310647 3.357933 1.315846 0.000000 11 H 4.905290 4.600636 3.899032 1.073587 2.091911 12 H 3.602349 3.899073 3.800987 1.073928 2.091241 13 C 2.980514 4.317116 3.620648 2.503040 1.507858 14 H 4.593822 4.905241 3.602263 2.072499 1.076825 15 H 3.862066 5.332115 4.491337 3.287676 2.134784 16 H 2.742453 4.404065 4.145451 2.667050 2.142571 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 C 3.484504 2.759862 0.000000 14 H 2.416521 3.041092 2.198303 0.000000 15 H 4.175368 3.655899 1.085415 2.445123 0.000000 16 H 3.731987 2.502910 1.084221 3.059785 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737241 2.7397377 1.9990685 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2973350011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690088008 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 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 -0.000080700 -0.000324815 -0.000217741 2 6 0.000315925 -0.000176365 -0.000124158 3 1 -0.000024943 -0.000040251 -0.000058939 4 1 -0.000025873 -0.000056647 0.000014037 5 6 0.001460385 0.000480580 -0.000120482 6 1 -0.000047945 -0.000021575 -0.000036277 7 1 0.000140073 0.000080063 -0.000005312 8 1 0.000210336 0.000052600 0.000027604 9 6 -0.001457103 0.000489929 0.000120501 10 6 -0.000317178 -0.000174117 0.000124197 11 1 -0.000139540 0.000080972 0.000005323 12 1 -0.000209925 0.000053929 -0.000027555 13 6 0.000078555 -0.000325258 0.000217673 14 1 0.000047746 -0.000021848 0.000036238 15 1 0.000024683 -0.000040400 0.000058923 16 1 0.000025504 -0.000056797 -0.000014034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460385 RMS 0.000339813 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11170 # 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 0.725354 1.132643 -0.294813 2 6 0 1.535513 -0.003976 0.275469 3 1 0 1.204082 2.077634 -0.057978 4 1 0 0.669043 1.052752 -1.374638 5 6 0 1.766377 -1.144195 -0.339306 6 1 0 1.904974 0.147152 1.275647 7 1 0 2.323176 -1.935924 0.125091 8 1 0 1.402672 -1.335771 -1.331556 9 6 0 -1.773754 -1.132771 0.339221 10 6 0 -1.535496 0.005970 -0.275474 11 1 0 -2.335658 -1.920847 -0.125240 12 1 0 -1.411320 -1.326763 1.331466 13 6 0 -0.718009 1.137282 0.294902 14 1 0 -1.903948 0.159553 -1.275650 15 1 0 -1.190621 2.085366 0.058143 16 1 0 -0.662217 1.056940 1.374721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507807 0.000000 3 H 1.085486 2.134041 0.000000 4 H 1.084240 2.142498 1.752212 0.000000 5 C 2.503936 1.315807 3.282606 2.665076 0.000000 6 H 2.197508 1.076893 2.448789 3.061315 2.072405 7 H 3.485034 2.091758 4.170676 3.730621 1.073557 8 H 2.761641 2.091376 3.648667 2.499022 1.074031 9 C 3.432147 3.497069 4.396814 3.698795 3.604588 10 C 2.526105 3.120054 3.441567 2.676548 3.497044 11 H 4.326933 4.338310 5.340612 4.408120 4.180395 12 H 3.641269 3.398341 4.512295 4.160890 3.594797 13 C 1.559192 2.526105 2.168691 2.172193 3.432132 14 H 2.970214 3.776587 3.849885 2.725415 4.005969 15 H 2.168691 3.441567 2.397529 2.564665 4.396802 16 H 2.172194 2.676549 2.564666 3.054709 3.698777 6 7 8 9 10 6 H 0.000000 7 H 2.416171 0.000000 8 H 3.041197 1.824646 0.000000 9 C 4.006013 4.180400 3.594772 0.000000 10 C 3.776605 4.338289 3.398295 1.315806 0.000000 11 H 4.921593 4.665579 3.971476 1.073557 2.091758 12 H 3.629511 3.971508 3.874315 1.074031 2.091376 13 C 2.970229 4.326920 3.641241 2.503937 1.507807 14 H 4.584448 4.921553 3.629443 2.072405 1.076893 15 H 3.849896 5.340602 4.512273 3.282599 2.134041 16 H 2.725436 4.408105 4.160861 2.665072 2.142498 11 12 13 14 15 11 H 0.000000 12 H 1.824646 0.000000 13 C 3.485034 2.761642 0.000000 14 H 2.416171 3.041196 2.197507 0.000000 15 H 4.170670 3.648656 1.085487 2.448795 0.000000 16 H 3.730618 2.499014 1.084240 3.061318 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096886 2.6928328 1.9816849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9633695120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306615 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 -0.000047812 -0.000261197 -0.000129650 2 6 0.000243267 -0.000240137 -0.000104357 3 1 -0.000016324 -0.000030076 -0.000035021 4 1 -0.000014432 -0.000039060 0.000009549 5 6 0.001183716 0.000475751 -0.000143337 6 1 -0.000052544 -0.000040747 -0.000048245 7 1 0.000113373 0.000063491 -0.000008844 8 1 0.000184895 0.000066734 0.000041017 9 6 -0.001180513 0.000483303 0.000143366 10 6 -0.000244897 -0.000238378 0.000104371 11 1 -0.000112951 0.000064226 0.000008853 12 1 -0.000184403 0.000067899 -0.000040956 13 6 0.000046087 -0.000261442 0.000129597 14 1 0.000052231 -0.000041053 0.000048194 15 1 0.000016130 -0.000030172 0.000035010 16 1 0.000014177 -0.000039141 -0.000009547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183716 RMS 0.000283663 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42579 # 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 0.724322 1.127011 -0.296746 2 6 0 1.539125 -0.005290 0.275376 3 1 0 1.202192 2.073678 -0.064558 4 1 0 0.665774 1.043192 -1.376182 5 6 0 1.793389 -1.137567 -0.344756 6 1 0 1.893669 0.143112 1.281424 7 1 0 2.354499 -1.925266 0.121233 8 1 0 1.445726 -1.326437 -1.343373 9 6 0 -1.800719 -1.125969 0.344671 10 6 0 -1.539119 0.004681 -0.275379 11 1 0 -2.366910 -1.909986 -0.121382 12 1 0 -1.454305 -1.317154 1.343281 13 6 0 -0.717014 1.131645 0.296834 14 1 0 -1.892677 0.155444 -1.281423 15 1 0 -1.188756 2.081400 0.064721 16 1 0 -0.659011 1.047362 1.376263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085564 2.133351 0.000000 4 H 1.084266 2.142358 1.752143 0.000000 5 C 2.504701 1.315776 3.277212 2.662905 0.000000 6 H 2.196828 1.076967 2.452935 3.062799 2.072356 7 H 3.485482 2.091627 4.165799 3.729046 1.073527 8 H 2.763198 2.091531 3.640805 2.494903 1.074139 9 C 3.444295 3.523533 4.407118 3.708124 3.659652 10 C 2.526509 3.127142 3.440928 2.674290 3.523514 11 H 4.337029 4.363760 5.348954 4.415083 4.237289 12 H 3.661973 3.438318 4.531746 4.178689 3.664592 13 C 1.558784 2.526508 2.168267 2.172305 3.444283 14 H 2.960103 3.771833 3.839088 2.709750 4.017001 15 H 2.168267 3.440927 2.394453 2.567754 4.407108 16 H 2.172306 2.674290 2.567755 3.054672 3.708110 6 7 8 9 10 6 H 0.000000 7 H 2.415905 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.017036 4.237292 3.664572 0.000000 10 C 3.771847 4.363744 3.438283 1.315776 0.000000 11 H 4.933114 4.727664 4.045984 1.073527 2.091627 12 H 3.653099 4.046009 3.953274 1.074139 2.091530 13 C 2.960114 4.337019 3.661952 2.504701 1.507758 14 H 4.572171 4.933083 3.653046 2.072356 1.076967 15 H 3.839097 5.348946 4.531730 3.277207 2.133350 16 H 2.709766 4.415072 4.178667 2.662902 2.142357 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485482 2.763198 0.000000 14 H 2.415905 3.041346 2.196827 0.000000 15 H 4.165794 3.640796 1.085564 2.452940 0.000000 16 H 3.729044 2.494898 1.084266 3.062800 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464602 2.6476991 1.9649680 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6432047172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487697 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 -0.000022712 -0.000204949 -0.000060222 2 6 0.000185109 -0.000301039 -0.000089834 3 1 -0.000008621 -0.000020420 -0.000015813 4 1 -0.000005816 -0.000024422 0.000005106 5 6 0.000946337 0.000477112 -0.000158587 6 1 -0.000059134 -0.000059769 -0.000069215 7 1 0.000091981 0.000047478 -0.000011066 8 1 0.000165992 0.000081764 0.000064111 9 6 -0.000943167 0.000483125 0.000158623 10 6 -0.000187104 -0.000299677 0.000089828 11 1 -0.000091664 0.000048074 0.000011072 12 1 -0.000165412 0.000082809 -0.000064042 13 6 0.000021360 -0.000205045 0.000060182 14 1 0.000058705 -0.000060121 0.000069155 15 1 0.000008489 -0.000020469 0.000015805 16 1 0.000005657 -0.000024451 -0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946337 RMS 0.000240634 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73981 # 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 0.723804 1.121849 -0.297391 2 6 0 1.541587 -0.007746 0.275712 3 1 0 1.200954 2.069486 -0.067275 4 1 0 0.664834 1.036146 -1.376693 5 6 0 1.819843 -1.130347 -0.351621 6 1 0 1.879355 0.135138 1.288397 7 1 0 2.383938 -1.915394 0.115174 8 1 0 1.490052 -1.313650 -1.357435 9 6 0 -1.827124 -1.118578 0.351536 10 6 0 -1.541599 0.002243 -0.275715 11 1 0 -2.396283 -1.899924 -0.115321 12 1 0 -1.498540 -1.304083 1.357341 13 6 0 -0.716530 1.126481 0.297478 14 1 0 -1.878422 0.147380 -1.288393 15 1 0 -1.187544 2.077201 0.067437 16 1 0 -0.658116 1.040313 1.376773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 H 1.085652 2.132735 0.000000 4 H 1.084304 2.142160 1.752082 0.000000 5 C 2.505320 1.315754 3.271514 2.660547 0.000000 6 H 2.196274 1.077048 2.457596 3.064243 2.072354 7 H 3.485843 2.091519 4.160770 3.727275 1.073499 8 H 2.764504 2.091701 3.632313 2.490562 1.074255 9 C 3.456566 3.547945 4.416833 3.720143 3.714153 10 C 2.527061 3.132125 3.440717 2.673846 3.547930 11 H 4.347321 4.386350 5.357111 4.425156 4.292295 12 H 3.682675 3.477468 4.549479 4.199024 3.736629 13 C 1.558349 2.527061 2.167729 2.172366 3.456557 14 H 2.950128 3.763901 3.829905 2.695524 4.023343 15 H 2.167729 3.440717 2.392307 2.569165 4.416826 16 H 2.172367 2.673847 2.569166 3.054798 3.720133 6 7 8 9 10 6 H 0.000000 7 H 2.415727 0.000000 8 H 3.041540 1.824748 0.000000 9 C 4.023369 4.292298 3.736615 0.000000 10 C 3.763912 4.386338 3.477441 1.315754 0.000000 11 H 4.938925 4.785799 4.121912 1.073499 2.091519 12 H 3.672367 4.121930 4.037546 1.074255 2.091701 13 C 2.950136 4.347314 3.682659 2.505321 1.507714 14 H 4.556411 4.938902 3.672328 2.072354 1.077048 15 H 3.829912 5.357105 4.549467 3.271510 2.132735 16 H 2.695536 4.425147 4.199007 2.660546 2.142160 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 C 3.485843 2.764505 0.000000 14 H 2.415726 3.041540 2.196274 0.000000 15 H 4.160766 3.632306 1.085652 2.457600 0.000000 16 H 3.727273 2.490559 1.084304 3.064244 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834828 2.6049685 1.9491935 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3423106396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639595 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.51D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 -0.000004797 -0.000156649 -0.000009156 2 6 0.000143748 -0.000355150 -0.000080140 3 1 -0.000003212 -0.000013256 -0.000001705 4 1 0.000000513 -0.000013004 0.000003077 5 6 0.000749441 0.000482178 -0.000166577 6 1 -0.000067233 -0.000077730 -0.000100374 7 1 0.000075169 0.000033254 -0.000013090 8 1 0.000153274 0.000096928 0.000097905 9 6 -0.000746269 0.000486921 0.000166617 10 6 -0.000146071 -0.000354078 0.000080120 11 1 -0.000074947 0.000033741 0.000013094 12 1 -0.000152604 0.000097895 -0.000097831 13 6 0.000003764 -0.000156642 0.000009129 14 1 0.000066694 -0.000078140 0.000100309 15 1 0.000003127 -0.000013273 0.000001699 16 1 -0.000000598 -0.000012995 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749441 RMS 0.000211150 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05378 # 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 0.723791 1.117259 -0.296770 2 6 0 1.542784 -0.011366 0.276416 3 1 0 1.200440 2.065126 -0.066096 4 1 0 0.666167 1.031794 -1.376214 5 6 0 1.845412 -1.122612 -0.359755 6 1 0 1.862004 0.123145 1.296327 7 1 0 2.411082 -1.906480 0.107056 8 1 0 1.535215 -1.297433 -1.373407 9 6 0 -1.852641 -1.110678 0.359670 10 6 0 -1.542821 -0.001369 -0.276418 11 1 0 -2.423368 -1.890836 -0.107202 12 1 0 -1.543591 -1.287576 1.373313 13 6 0 -0.716547 1.121892 0.296856 14 1 0 -1.861154 0.135279 -1.296322 15 1 0 -1.187058 2.072840 0.066257 16 1 0 -0.659477 1.035972 1.376293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132214 0.000000 4 H 1.084354 2.141921 1.752036 0.000000 5 C 2.505798 1.315737 3.265563 2.658058 0.000000 6 H 2.195848 1.077132 2.462753 3.065639 2.072388 7 H 3.486120 2.091431 4.155634 3.725356 1.073474 8 H 2.765555 2.091875 3.623251 2.486072 1.074372 9 C 3.468806 3.569920 4.425869 3.734685 3.767401 10 C 2.527701 3.134754 3.440947 2.675183 3.569910 11 H 4.357658 4.405670 5.365008 4.438173 4.344702 12 H 3.703165 3.515339 4.565328 4.221659 3.809997 13 C 1.557879 2.527701 2.167087 2.172367 3.468800 14 H 2.940294 3.752573 3.822450 2.682810 4.024683 15 H 2.167087 3.440947 2.391176 2.568839 4.425864 16 H 2.172367 2.675183 2.568840 3.055101 3.734678 6 7 8 9 10 6 H 0.000000 7 H 2.415622 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024702 4.344704 3.809987 0.000000 10 C 3.752581 4.405662 3.515320 1.315737 0.000000 11 H 4.938666 4.839221 4.198307 1.073474 2.091431 12 H 3.687022 4.198320 4.125968 1.074372 2.091875 13 C 2.940300 4.357652 3.703154 2.505798 1.507676 14 H 4.536946 4.938649 3.686994 2.072388 1.077132 15 H 3.822454 5.365004 4.565319 3.265559 2.132213 16 H 2.682818 4.438167 4.221648 2.658057 2.141921 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486120 2.765556 0.000000 14 H 2.415622 3.041762 2.195848 0.000000 15 H 4.155632 3.623245 1.085752 2.462756 0.000000 16 H 3.725355 2.486070 1.084354 3.065640 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202878 2.5651412 1.9345604 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651862369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769909 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.47D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007336 -0.000116551 0.000025286 2 6 0.000118349 -0.000397512 -0.000074113 3 1 -0.000000991 -0.000010145 0.000007384 4 1 0.000005214 -0.000004817 0.000005080 5 6 0.000592838 0.000486581 -0.000168643 6 1 -0.000075474 -0.000092925 -0.000139011 7 1 0.000061829 0.000022150 -0.000015903 8 1 0.000145112 0.000110427 0.000139261 9 6 -0.000589660 0.000490321 0.000168686 10 6 -0.000120929 -0.000396630 0.000074084 11 1 -0.000061681 0.000022550 0.000015905 12 1 -0.000144364 0.000111348 -0.000139189 13 6 -0.000008104 -0.000116475 -0.000025304 14 1 0.000074844 -0.000093395 0.000138947 15 1 0.000000926 -0.000010149 -0.000007387 16 1 -0.000005245 -0.000004778 -0.000005080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592838 RMS 0.000193588 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36777 # 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 0.724213 1.113251 -0.295046 2 6 0 1.542775 -0.016047 0.277356 3 1 0 1.200604 2.060652 -0.061429 4 1 0 0.669467 1.029977 -1.374872 5 6 0 1.869916 -1.114462 -0.368855 6 1 0 1.841964 0.107490 1.304782 7 1 0 2.435854 -1.898533 0.097244 8 1 0 1.580729 -1.278150 -1.390663 9 6 0 -1.877090 -1.102371 0.368770 10 6 0 -1.542843 -0.006048 -0.277358 11 1 0 -2.448087 -1.882729 -0.097389 12 1 0 -1.588975 -1.268001 1.390569 13 6 0 -0.716995 1.117888 0.295132 14 1 0 -1.841221 0.119497 -1.304776 15 1 0 -1.187250 2.068368 0.061588 16 1 0 -0.662789 1.034178 1.374951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131791 0.000000 4 H 1.084414 2.141656 1.752007 0.000000 5 C 2.506151 1.315723 3.259423 2.655517 0.000000 6 H 2.195535 1.077209 2.468343 3.066965 2.072440 7 H 3.486324 2.091360 4.150442 3.723362 1.073453 8 H 2.766369 2.092040 3.613718 2.481552 1.074484 9 C 3.480863 3.589419 4.434183 3.751286 3.818939 10 C 2.528376 3.135099 3.441566 2.678096 3.589412 11 H 4.367889 4.421755 5.372568 4.453646 4.394210 12 H 3.723237 3.551688 4.579299 4.246048 3.883693 13 C 1.557374 2.528376 2.166362 2.172307 3.480859 14 H 2.930623 3.738039 3.816633 2.671598 4.021336 15 H 2.166362 3.441565 2.391033 2.566918 4.434180 16 H 2.172307 2.678096 2.566918 3.055560 3.751281 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 4.021349 4.394211 3.883686 0.000000 10 C 3.738045 4.421749 3.551675 1.315723 0.000000 11 H 4.932707 4.887844 4.274276 1.073453 2.091360 12 H 3.697388 4.274285 4.216916 1.074484 2.092040 13 C 2.930626 4.367885 3.723230 2.506151 1.507648 14 H 4.513955 4.932695 3.697369 2.072440 1.077209 15 H 3.816636 5.372565 4.579293 3.259421 2.131791 16 H 2.671604 4.453642 4.246040 2.655516 2.141656 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486324 2.766369 0.000000 14 H 2.415571 3.041984 2.195535 0.000000 15 H 4.150440 3.613714 1.085861 2.468345 0.000000 16 H 3.723362 2.481551 1.084414 3.066966 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567251 2.5283579 1.9210995 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8135068744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884764 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.41D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015282 -0.000084700 0.000046218 2 6 0.000105274 -0.000425287 -0.000070792 3 1 -0.000001669 -0.000011051 0.000012231 4 1 0.000008743 0.000000514 0.000010705 5 6 0.000473406 0.000486876 -0.000166148 6 1 -0.000081980 -0.000103735 -0.000179197 7 1 0.000051054 0.000014752 -0.000019632 8 1 0.000139032 0.000120319 0.000181809 9 6 -0.000470241 0.000489857 0.000166190 10 6 -0.000108025 -0.000424515 0.000070758 11 1 -0.000050955 0.000015082 0.000019633 12 1 -0.000138228 0.000121208 -0.000181744 13 6 -0.000015839 -0.000084579 -0.000046229 14 1 0.000081286 -0.000104256 0.000179139 15 1 0.000001598 -0.000011060 -0.000012233 16 1 -0.000008740 0.000000574 -0.000010706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489857 RMS 0.000184312 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.68186 # 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 0.724963 1.109743 -0.292469 2 6 0 1.541747 -0.021606 0.278373 3 1 0 1.201311 2.056079 -0.053971 4 1 0 0.674279 1.030277 -1.372845 5 6 0 1.893376 -1.105987 -0.378565 6 1 0 1.819799 0.088796 1.313273 7 1 0 2.458508 -1.891410 0.086194 8 1 0 1.626246 -1.256342 -1.408498 9 6 0 -1.900494 -1.093744 0.378482 10 6 0 -1.541853 -0.011613 -0.278375 11 1 0 -2.470693 -1.875460 -0.086338 12 1 0 -1.634346 -1.245901 1.408404 13 6 0 -0.717769 1.114386 0.292554 14 1 0 -1.819179 0.100663 -1.313268 15 1 0 -1.187987 2.063801 0.054129 16 1 0 -0.667600 1.034510 1.372924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085974 2.131460 0.000000 4 H 1.084479 2.141372 1.751987 0.000000 5 C 2.506404 1.315710 3.253148 2.653000 0.000000 6 H 2.195314 1.077274 2.474285 3.068196 2.072495 7 H 3.486471 2.091303 4.145221 3.721360 1.073436 8 H 2.766982 2.092187 3.603810 2.477123 1.074582 9 C 3.492643 3.606733 4.441801 3.769359 3.868685 10 C 2.529050 3.133474 3.442478 2.682282 3.606729 11 H 4.377916 4.435028 5.379746 4.470935 4.441012 12 H 3.742776 3.586564 4.591576 4.271543 3.956977 13 C 1.556840 2.529050 2.165580 2.172194 3.492641 14 H 2.921119 3.720766 3.812197 2.661779 4.014068 15 H 2.165580 3.442478 2.391755 2.563682 4.441799 16 H 2.172194 2.682283 2.563682 3.056125 3.769356 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 4.014077 4.441013 3.956972 0.000000 10 C 3.720769 4.435023 3.586555 1.315710 0.000000 11 H 4.921944 4.932245 4.349290 1.073436 2.091303 12 H 3.704266 4.349296 4.308887 1.074582 2.092187 13 C 2.921122 4.377914 3.742771 2.506404 1.507629 14 H 4.487874 4.921936 3.704253 2.072495 1.077274 15 H 3.812199 5.379744 4.591572 3.253147 2.131460 16 H 2.661783 4.470932 4.271538 2.653000 2.141372 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486471 2.766982 0.000000 14 H 2.415551 3.042186 2.195314 0.000000 15 H 4.145220 3.603807 1.085974 2.474286 0.000000 16 H 3.721359 2.477122 1.084479 3.068196 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930246 2.4943709 1.9086724 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5857496679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988520 A.U. after 10 cycles Convg = 0.2621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.36D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020295 -0.000060706 0.000057409 2 6 0.000100261 -0.000439661 -0.000069763 3 1 -0.000004019 -0.000014441 0.000014091 4 1 0.000011284 0.000003646 0.000017960 5 6 0.000384828 0.000482563 -0.000160023 6 1 -0.000085376 -0.000109654 -0.000215421 7 1 0.000042418 0.000010574 -0.000023624 8 1 0.000132907 0.000125718 0.000219827 9 6 -0.000381698 0.000484987 0.000160064 10 6 -0.000103101 -0.000438946 0.000069726 11 1 -0.000042347 0.000010848 0.000023624 12 1 -0.000132075 0.000126576 -0.000219774 13 6 -0.000020694 -0.000060558 -0.000057416 14 1 0.000084651 -0.000110205 0.000215372 15 1 0.000003927 -0.000014466 -0.000014093 16 1 -0.000011260 0.000003722 -0.000017960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484987 RMS 0.000179464 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99603 # 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 0.725936 1.106611 -0.289292 2 6 0 1.539938 -0.027850 0.279320 3 1 0 1.202405 2.051399 -0.044467 4 1 0 0.680146 1.032191 -1.370310 5 6 0 1.915956 -1.097238 -0.388577 6 1 0 1.796078 0.067723 1.321378 7 1 0 2.479479 -1.884891 0.074325 8 1 0 1.671599 -1.232542 -1.426308 9 6 0 -1.923015 -1.084851 0.388494 10 6 0 -1.540085 -0.017868 -0.279322 11 1 0 -2.491621 -1.868806 -0.074468 12 1 0 -1.679542 -1.221810 1.426215 13 6 0 -0.718763 1.111261 0.289377 14 1 0 -1.795598 0.079438 -1.321373 15 1 0 -1.189111 2.059130 0.044624 16 1 0 -0.673455 1.036463 1.370389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086088 2.131208 0.000000 4 H 1.084544 2.141077 1.751971 0.000000 5 C 2.506583 1.315700 3.246766 2.650565 0.000000 6 H 2.195165 1.077323 2.480514 3.069314 2.072547 7 H 3.486576 2.091258 4.139977 3.719399 1.073421 8 H 2.767440 2.092316 3.593592 2.472879 1.074664 9 C 3.504119 3.622322 4.448795 3.788365 3.916847 10 C 2.529705 3.130291 3.443585 2.687435 3.622319 11 H 4.387703 4.446094 5.386533 4.489443 4.485612 12 H 3.761760 3.620216 4.602437 4.297581 4.029466 13 C 1.556289 2.529705 2.164763 2.172040 3.504117 14 H 2.911772 3.701288 3.808825 2.653195 4.003787 15 H 2.164763 3.443585 2.393187 2.559446 4.448794 16 H 2.172040 2.687435 2.559446 3.056745 3.788363 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824864 0.000000 9 C 4.003793 4.485612 4.029463 0.000000 10 C 3.701291 4.446092 3.620210 1.315700 0.000000 11 H 4.907433 4.973351 4.423200 1.073421 2.091258 12 H 3.708615 4.423204 4.400812 1.074664 2.092316 13 C 2.911773 4.387701 3.761757 2.506583 1.507621 14 H 4.459194 4.907427 3.708606 2.072547 1.077323 15 H 3.808826 5.386532 4.602435 3.246765 2.131207 16 H 2.653197 4.489441 4.297578 2.650565 2.141077 11 12 13 14 15 11 H 0.000000 12 H 1.824864 0.000000 13 C 3.486576 2.767440 0.000000 14 H 2.415549 3.042361 2.195165 0.000000 15 H 4.139976 3.593590 1.086088 2.480515 0.000000 16 H 3.719399 2.472878 1.084544 3.069314 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296598 2.4627115 1.8970500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3783945473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691083981 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-15 1.35D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 0.000023226 -0.000043482 0.000062258 2 6 0.000100092 -0.000444325 -0.000070800 3 1 -0.000006802 -0.000018573 0.000014165 4 1 0.000012921 0.000005272 0.000024900 5 6 0.000319149 0.000475140 -0.000150937 6 1 -0.000085353 -0.000111294 -0.000245144 7 1 0.000035691 0.000008580 -0.000027150 8 1 0.000125658 0.000126980 0.000250816 9 6 -0.000316071 0.000477152 0.000150977 10 6 -0.000102960 -0.000443630 0.000070763 11 1 -0.000035634 0.000008810 0.000027150 12 1 -0.000124824 0.000127799 -0.000250774 13 6 -0.000023511 -0.000043319 -0.000062262 14 1 0.000084621 -0.000111852 0.000245105 15 1 0.000006683 -0.000018616 -0.000014167 16 1 -0.000012886 0.000005359 -0.000024901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477152 RMS 0.000176445 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31026 # 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 0.727045 1.103730 -0.285725 2 6 0 1.537565 -0.034621 0.280085 3 1 0 1.203747 2.046591 -0.033544 4 1 0 0.686690 1.035269 -1.367416 5 6 0 1.937861 -1.088244 -0.398661 6 1 0 1.771279 0.044823 1.328783 7 1 0 2.499218 -1.878759 0.061954 8 1 0 1.716745 -1.207175 -1.443655 9 6 0 -1.944861 -1.075716 0.398579 10 6 0 -1.537756 -0.024653 -0.280088 11 1 0 -2.511319 -1.862548 -0.062097 12 1 0 -1.724522 -1.196153 1.443563 13 6 0 -0.719889 1.108388 0.285809 14 1 0 -1.770949 0.056380 -1.328780 15 1 0 -1.190484 2.054332 0.033701 16 1 0 -0.679979 1.039585 1.367495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086198 2.131018 0.000000 4 H 1.084606 2.140774 1.751951 0.000000 5 C 2.506707 1.315696 3.240281 2.648249 0.000000 6 H 2.195073 1.077358 2.486987 3.070310 2.072596 7 H 3.486649 2.091221 4.134699 3.717515 1.073407 8 H 2.767777 2.092431 3.583095 2.468882 1.074731 9 C 3.515300 3.636648 4.455251 3.807894 3.963746 10 C 2.530336 3.125939 3.444804 2.693302 3.636646 11 H 4.397251 4.455544 5.392949 4.508710 4.528579 12 H 3.780222 3.652951 4.612157 4.323748 4.101034 13 C 1.555728 2.530336 2.163929 2.171858 3.515299 14 H 2.902564 3.680081 3.806231 2.645696 3.991310 15 H 2.163929 3.444804 2.395187 2.554486 4.455250 16 H 2.171858 2.693302 2.554486 3.057375 3.807893 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991314 4.528579 4.101033 0.000000 10 C 3.680082 4.455542 3.652947 1.315696 0.000000 11 H 4.890119 5.012098 4.496081 1.073407 2.091221 12 H 3.711310 4.496084 4.492045 1.074731 2.092431 13 C 2.902565 4.397250 3.780220 2.506708 1.507623 14 H 4.428336 4.890115 3.711304 2.072596 1.077358 15 H 3.806232 5.392949 4.612156 3.240281 2.131018 16 H 2.645697 4.508709 4.323746 2.648249 2.140774 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767777 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 4.134698 3.583094 1.086198 2.486987 0.000000 16 H 3.717514 2.468882 1.084606 3.070311 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671647 2.4328829 1.8859969 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1874681770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172802 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.41D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 0.000024665 -0.000031459 0.000063200 2 6 0.000102865 -0.000442899 -0.000073553 3 1 -0.000009309 -0.000022375 0.000013276 4 1 0.000013780 0.000005935 0.000030549 5 6 0.000268739 0.000466137 -0.000139434 6 1 -0.000082352 -0.000109694 -0.000268436 7 1 0.000030558 0.000007825 -0.000029837 8 1 0.000117037 0.000125021 0.000274998 9 6 -0.000265721 0.000467834 0.000139472 10 6 -0.000105724 -0.000442202 0.000073516 11 1 -0.000030506 0.000008021 0.000029837 12 1 -0.000116219 0.000125789 -0.000274965 13 6 -0.000024871 -0.000031289 -0.000063203 14 1 0.000081634 -0.000110238 0.000268406 15 1 0.000009165 -0.000022434 -0.000013278 16 1 -0.000013741 0.000006027 -0.000030550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467834 RMS 0.000173959 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62453 # 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 0.728225 1.100998 -0.281923 2 6 0 1.534799 -0.041798 0.280589 3 1 0 1.205234 2.041631 -0.021673 4 1 0 0.693636 1.039163 -1.364271 5 6 0 1.959277 -1.079013 -0.408663 6 1 0 1.745757 0.020506 1.335276 7 1 0 2.518102 -1.872837 0.049301 8 1 0 1.761695 -1.180545 -1.460242 9 6 0 -1.966217 -1.066347 0.408581 10 6 0 -1.535037 -0.031848 -0.280592 11 1 0 -2.530165 -1.856505 -0.049443 12 1 0 -1.769297 -1.169235 1.460153 13 6 0 -0.721087 1.105664 0.282007 14 1 0 -1.745586 0.031899 -1.335274 15 1 0 -1.192002 2.049382 0.021830 16 1 0 -0.686900 1.043524 1.364350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130881 0.000000 4 H 1.084664 2.140467 1.751925 0.000000 5 C 2.506791 1.315699 3.233691 2.646073 0.000000 6 H 2.195032 1.077381 2.493676 3.071184 2.072644 7 H 3.486698 2.091191 4.129373 3.715724 1.073393 8 H 2.768020 2.092539 3.572330 2.465170 1.074787 9 C 3.526216 3.650096 4.461249 3.827661 4.009682 10 C 2.530948 3.120724 3.446076 2.699705 3.650094 11 H 4.406583 4.463857 5.399022 4.528417 4.570408 12 H 3.798210 3.685042 4.620963 4.349762 4.171676 13 C 1.555167 2.530948 2.163093 2.171657 3.526215 14 H 2.893486 3.657509 3.804196 2.639171 3.977279 15 H 2.163093 3.446076 2.397643 2.549009 4.461249 16 H 2.171657 2.699705 2.549009 3.057984 3.827661 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 3.977281 4.570408 4.171674 0.000000 10 C 3.657510 4.463856 3.685040 1.315699 0.000000 11 H 4.870742 5.049260 4.568078 1.073393 2.091191 12 H 3.713042 4.568080 4.582220 1.074787 2.092539 13 C 2.893487 4.406583 3.798209 2.506791 1.507636 14 H 4.395616 4.870740 3.713039 2.072644 1.077381 15 H 3.804196 5.399022 4.620962 3.233691 2.130881 16 H 2.639172 4.528416 4.349760 2.646073 2.140467 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486698 2.768020 0.000000 14 H 2.415574 3.042646 2.195032 0.000000 15 H 4.129372 3.572329 1.086305 2.493677 0.000000 16 H 3.715724 2.465170 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060207 2.4044684 1.8753172 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0094936140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255831 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-15 1.46D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 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 0.000025031 -0.000023042 0.000061691 2 6 0.000107610 -0.000437706 -0.000077527 3 1 -0.000011313 -0.000025448 0.000011865 4 1 0.000014017 0.000005989 0.000034740 5 6 0.000227362 0.000456219 -0.000125887 6 1 -0.000077027 -0.000105756 -0.000286497 7 1 0.000026602 0.000007687 -0.000031634 8 1 0.000107132 0.000120702 0.000293730 9 6 -0.000224408 0.000457657 0.000125923 10 6 -0.000110436 -0.000436988 0.000077492 11 1 -0.000026551 0.000007857 0.000031634 12 1 -0.000106345 0.000121410 -0.000293705 13 6 -0.000025181 -0.000022873 -0.000061693 14 1 0.000076338 -0.000106270 0.000286474 15 1 0.000011148 -0.000025521 -0.000011867 16 1 -0.000013978 0.000006083 -0.000034740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457657 RMS 0.000171444 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.93880 # 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 0.729435 1.098337 -0.277993 2 6 0 1.531770 -0.049300 0.280778 3 1 0 1.206794 2.036500 -0.009185 4 1 0 0.700793 1.043621 -1.360951 5 6 0 1.980349 -1.069547 -0.418480 6 1 0 1.719773 -0.004936 1.340713 7 1 0 2.536419 -1.866992 0.036508 8 1 0 1.806464 -1.152863 -1.475878 9 6 0 -1.987227 -1.056747 0.418399 10 6 0 -1.532057 -0.039369 -0.280782 11 1 0 -2.548443 -1.850542 -0.036650 12 1 0 -1.813886 -1.141266 1.475790 13 6 0 -0.722315 1.103012 0.278077 14 1 0 -1.719767 0.006290 -1.340714 15 1 0 -1.193595 2.044262 0.009341 16 1 0 -0.694027 1.048029 1.361031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507660 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084718 2.140158 1.751889 0.000000 5 C 2.506840 1.315709 3.226986 2.644049 0.000000 6 H 2.195038 1.077393 2.500567 3.071935 2.072694 7 H 3.486729 2.091169 4.123983 3.714038 1.073380 8 H 2.768181 2.092641 3.561296 2.461760 1.074833 9 C 3.536891 3.662953 4.466852 3.847477 4.054897 10 C 2.531547 3.114881 3.447361 2.706520 3.662953 11 H 4.415724 4.471395 5.404781 4.548350 4.611475 12 H 3.815764 3.716700 4.629023 4.375436 4.241417 13 C 1.554610 2.531547 2.162263 2.171446 3.536891 14 H 2.884533 3.633844 3.802562 2.633548 3.962171 15 H 2.162263 3.447361 2.400473 2.543165 4.466852 16 H 2.171446 2.706520 2.543165 3.058550 3.847477 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962173 4.611475 4.241416 0.000000 10 C 3.633845 4.471394 3.716698 1.315709 0.000000 11 H 4.849851 5.085415 4.639326 1.073380 2.091169 12 H 3.714328 4.639327 4.671125 1.074833 2.092641 13 C 2.884534 4.415724 3.815764 2.506840 1.507660 14 H 4.361263 4.849850 3.714326 2.072694 1.077393 15 H 3.802562 5.404780 4.629022 3.226986 2.130786 16 H 2.633549 4.548350 4.375435 2.644049 2.140158 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486729 2.768181 0.000000 14 H 2.415598 3.042768 2.195038 0.000000 15 H 4.123982 3.561295 1.086406 2.500567 0.000000 16 H 3.714038 2.461760 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466222 2.3771550 1.8648637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8417583823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333331 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-15 1.50D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024596 -0.000016917 0.000058465 2 6 0.000113904 -0.000429802 -0.000082197 3 1 -0.000012827 -0.000027751 0.000010120 4 1 0.000013768 0.000005637 0.000037658 5 6 0.000190330 0.000445262 -0.000110451 6 1 -0.000069919 -0.000100066 -0.000300595 7 1 0.000023405 0.000007815 -0.000032617 8 1 0.000096057 0.000114598 0.000308420 9 6 -0.000187448 0.000446467 0.000110487 10 6 -0.000116679 -0.000429051 0.000082163 11 1 -0.000023354 0.000007964 0.000032617 12 1 -0.000095311 0.000115238 -0.000308401 13 6 -0.000024706 -0.000016752 -0.000058466 14 1 0.000069268 -0.000100537 0.000300578 15 1 0.000012647 -0.000027833 -0.000010123 16 1 -0.000013732 0.000005729 -0.000037658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446467 RMS 0.000168638 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25308 # 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 0.730646 1.095692 -0.274011 2 6 0 1.528575 -0.057065 0.280617 3 1 0 1.208378 2.031183 0.003685 4 1 0 0.708028 1.048461 -1.357513 5 6 0 2.001182 -1.059849 -0.428048 6 1 0 1.693522 -0.031293 1.345000 7 1 0 2.554377 -1.861126 0.023669 8 1 0 1.851062 -1.124281 -1.490433 9 6 0 -2.007996 -1.046914 0.427967 10 6 0 -1.528911 -0.047155 -0.280621 11 1 0 -2.566363 -1.844562 -0.023810 12 1 0 -1.858297 -1.112397 1.490348 13 6 0 -0.723543 1.100374 0.274095 14 1 0 -1.693688 -0.020235 -1.345002 15 1 0 -1.195214 2.038957 -0.003530 16 1 0 -0.701231 1.052916 1.357593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086502 2.130727 0.000000 4 H 1.084767 2.139849 1.751843 0.000000 5 C 2.506859 1.315727 3.220156 2.642182 0.000000 6 H 2.195090 1.077397 2.507647 3.072563 2.072747 7 H 3.486743 2.091155 4.118517 3.712461 1.073368 8 H 2.768266 2.092741 3.549984 2.458659 1.074872 9 C 3.547350 3.675438 4.472109 3.867211 4.099565 10 C 2.532142 3.108586 3.448633 2.713663 3.675438 11 H 4.424699 4.478430 5.410252 4.568367 4.652059 12 H 3.832916 3.748076 4.636460 4.400642 4.310288 13 C 1.554062 2.532142 2.161445 2.171229 3.547350 14 H 2.875710 3.609289 3.801218 2.628784 3.946348 15 H 2.161445 3.448633 2.403616 2.537062 4.472109 16 H 2.171229 2.713663 2.537062 3.059058 3.867211 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946349 4.652059 4.310288 0.000000 10 C 3.609290 4.478429 3.748076 1.315727 0.000000 11 H 4.827857 5.120987 4.709930 1.073368 2.091155 12 H 3.715553 4.709930 4.758629 1.074872 2.092741 13 C 2.875710 4.424698 3.832916 2.506859 1.507697 14 H 4.325439 4.827856 3.715552 2.072747 1.077397 15 H 3.801218 5.410251 4.636459 3.220156 2.130727 16 H 2.628785 4.568367 4.400641 2.642182 2.139849 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486744 2.768266 0.000000 14 H 2.415632 3.042881 2.195090 0.000000 15 H 4.118516 3.549984 1.086502 2.507647 0.000000 16 H 3.712461 2.458659 1.084767 3.072563 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3892886 2.3507142 1.8545287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6821951401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405100 A.U. after 10 cycles Convg = 0.2493D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.53D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 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 0.000023514 -0.000012118 0.000053807 2 6 0.000121620 -0.000419419 -0.000087079 3 1 -0.000013932 -0.000029340 0.000008098 4 1 0.000013122 0.000004982 0.000039535 5 6 0.000154221 0.000432705 -0.000093085 6 1 -0.000061369 -0.000092933 -0.000311629 7 1 0.000020623 0.000008011 -0.000032864 8 1 0.000083846 0.000107010 0.000320081 9 6 -0.000151420 0.000433681 0.000093119 10 6 -0.000124328 -0.000418623 0.000087046 11 1 -0.000020570 0.000008142 0.000032864 12 1 -0.000083150 0.000107573 -0.000320066 13 6 -0.000023592 -0.000011960 -0.000053808 14 1 0.000060766 -0.000093350 0.000311616 15 1 0.000013742 -0.000029429 -0.000008100 16 1 -0.000013090 0.000005070 -0.000039535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433681 RMS 0.000165385 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56736 # 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 0.731837 1.093015 -0.270035 2 6 0 1.525291 -0.065047 0.280080 3 1 0 1.209951 2.025668 0.016757 4 1 0 0.715240 1.053541 -1.354000 5 6 0 2.021857 -1.049917 -0.437318 6 1 0 1.667169 -0.058397 1.348068 7 1 0 2.572144 -1.855164 0.010851 8 1 0 1.895488 -1.094916 -1.503821 9 6 0 -2.028607 -1.036850 0.437238 10 6 0 -1.525680 -0.055157 -0.280084 11 1 0 -2.584091 -1.838485 -0.010991 12 1 0 -1.902532 -1.082746 1.503738 13 6 0 -0.724752 1.097706 0.270118 14 1 0 -1.667512 -0.047508 -1.348073 15 1 0 -1.196822 2.033454 -0.016602 16 1 0 -0.708411 1.058043 1.354081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507747 0.000000 3 H 1.086593 2.130697 0.000000 4 H 1.084811 2.139542 1.751784 0.000000 5 C 2.506849 1.315753 3.213192 2.640472 0.000000 6 H 2.195189 1.077392 2.514909 3.073069 2.072805 7 H 3.486744 2.091149 4.112963 3.710994 1.073356 8 H 2.768276 2.092839 3.538385 2.455870 1.074906 9 C 3.557613 3.687722 4.477061 3.886768 4.143824 10 C 2.532743 3.101985 3.449874 2.721072 3.687722 11 H 4.433529 4.485179 5.415460 4.588364 4.692372 12 H 3.849689 3.779289 4.643372 4.425282 4.378311 13 C 1.553525 2.532743 2.160644 2.171011 3.557613 14 H 2.867025 3.584017 3.800081 2.624853 3.930107 15 H 2.160644 3.449874 2.407017 2.530780 4.477061 16 H 2.171011 2.721072 2.530780 3.059494 3.886768 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930107 4.692372 4.378311 0.000000 10 C 3.584017 4.485179 3.779289 1.315753 0.000000 11 H 4.805099 5.156309 4.779965 1.073356 2.091149 12 H 3.717027 4.779966 4.844638 1.074906 2.092839 13 C 2.867026 4.433529 3.849689 2.506849 1.507747 14 H 4.288285 4.805099 3.717027 2.072805 1.077392 15 H 3.800081 5.415460 4.643372 3.213192 2.130697 16 H 2.624853 4.588363 4.425282 2.640472 2.139542 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415679 3.042988 2.195189 0.000000 15 H 4.112963 3.538384 1.086593 2.514909 0.000000 16 H 3.710994 2.455870 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4342941 2.3249704 1.8442289 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5291326348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470548 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021857 -0.000007973 0.000047769 2 6 0.000130767 -0.000406365 -0.000091754 3 1 -0.000014691 -0.000030249 0.000005802 4 1 0.000012125 0.000004076 0.000040518 5 6 0.000116522 0.000417815 -0.000073620 6 1 -0.000051562 -0.000084490 -0.000320036 7 1 0.000017992 0.000008151 -0.000032395 8 1 0.000070463 0.000098057 0.000329245 9 6 -0.000113818 0.000418551 0.000073652 10 6 -0.000133392 -0.000405514 0.000091722 11 1 -0.000017939 0.000008265 0.000032395 12 1 -0.000069827 0.000098535 -0.000329234 13 6 -0.000021909 -0.000007827 -0.000047769 14 1 0.000051013 -0.000084845 0.000320025 15 1 0.000014495 -0.000030343 -0.000005805 16 1 -0.000012099 0.000004157 -0.000040518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418551 RMS 0.000161587 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88163 # 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 0.732992 1.090267 -0.266114 2 6 0 1.521996 -0.073202 0.279148 3 1 0 1.211484 2.019949 0.029871 4 1 0 0.722342 1.058734 -1.350454 5 6 0 2.042447 -1.039752 -0.446252 6 1 0 1.640872 -0.086096 1.349872 7 1 0 2.589870 -1.849034 -0.001888 8 1 0 1.939733 -1.064874 -1.515973 9 6 0 -2.049131 -1.026552 0.446173 10 6 0 -1.522438 -0.063334 -0.279153 11 1 0 -2.601777 -1.832243 0.001748 12 1 0 -1.946581 -1.052420 1.515892 13 6 0 -0.725924 1.094965 0.266197 14 1 0 -1.641394 -0.075377 -1.349878 15 1 0 -1.198392 2.027746 -0.029716 16 1 0 -0.715478 1.063282 1.350535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086678 2.130689 0.000000 4 H 1.084851 2.139236 1.751710 0.000000 5 C 2.506811 1.315787 3.206082 2.638922 0.000000 6 H 2.195332 1.077380 2.522341 3.073450 2.072869 7 H 3.486732 2.091152 4.107309 3.709638 1.073344 8 H 2.768213 2.092935 3.526487 2.453396 1.074934 9 C 3.567700 3.699963 4.481751 3.906066 4.187793 10 C 2.533363 3.095218 3.451071 2.728692 3.699962 11 H 4.442240 4.491846 5.420436 4.608249 4.732606 12 H 3.866104 3.810437 4.649848 4.449276 4.445505 13 C 1.553002 2.533363 2.159860 2.170794 3.567700 14 H 2.858493 3.558198 3.799080 2.621728 3.913726 15 H 2.159860 3.451071 2.410625 2.524391 4.481750 16 H 2.170794 2.728692 2.524391 3.059851 3.906066 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913726 4.732606 4.445505 0.000000 10 C 3.558198 4.491846 3.810437 1.315787 0.000000 11 H 4.781897 5.191675 4.849499 1.073344 2.091152 12 H 3.719027 4.849499 4.929076 1.074934 2.092935 13 C 2.858493 4.442240 3.866104 2.506811 1.507812 14 H 4.249946 4.781897 3.719027 2.072869 1.077380 15 H 3.799081 5.420436 4.649847 3.206082 2.130689 16 H 2.621728 4.608249 4.449276 2.638922 2.139236 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768213 0.000000 14 H 2.415741 3.043089 2.195332 0.000000 15 H 4.107309 3.526487 1.086678 2.522341 0.000000 16 H 3.709638 2.453396 1.084851 3.073450 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819003 2.2997707 1.8338922 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3810429774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528765 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-15 1.54D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 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 0.000019656 -0.000004017 0.000040319 2 6 0.000141368 -0.000390282 -0.000095861 3 1 -0.000015123 -0.000030446 0.000003239 4 1 0.000010796 0.000002955 0.000040641 5 6 0.000075343 0.000399840 -0.000051853 6 1 -0.000040593 -0.000074795 -0.000325813 7 1 0.000015321 0.000008129 -0.000031166 8 1 0.000055848 0.000087770 0.000335990 9 6 -0.000072755 0.000400313 0.000051884 10 6 -0.000143889 -0.000389365 0.000095830 11 1 -0.000015268 0.000008225 0.000031166 12 1 -0.000055279 0.000088154 -0.000335981 13 6 -0.000019681 -0.000003886 -0.000040319 14 1 0.000040108 -0.000075080 0.000325805 15 1 0.000014926 -0.000030543 -0.000003241 16 1 -0.000010777 0.000003028 -0.000040641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400313 RMS 0.000157199 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19591 # 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 0.734093 1.087402 -0.262302 2 6 0 1.518771 -0.081487 0.277807 3 1 0 1.212950 2.014018 0.042856 4 1 0 0.729237 1.063907 -1.346924 5 6 0 2.063027 -1.029353 -0.454814 6 1 0 1.614806 -0.114231 1.350378 7 1 0 2.607712 -1.842663 -0.014484 8 1 0 1.983780 -1.034268 -1.526836 9 6 0 -2.069643 -1.016021 0.454736 10 6 0 -1.519266 -0.071639 -0.277812 11 1 0 -2.619578 -1.825757 0.014344 12 1 0 -1.990429 -1.021530 1.526758 13 6 0 -0.727044 1.092108 0.262385 14 1 0 -1.615511 -0.103680 -1.350386 15 1 0 -1.199897 2.021825 -0.042702 16 1 0 -0.722340 1.068499 1.347005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138933 1.751621 0.000000 5 C 2.506746 1.315827 3.198815 2.637535 0.000000 6 H 2.195521 1.077360 2.529930 3.073707 2.072938 7 H 3.486709 2.091165 4.101541 3.708397 1.073334 8 H 2.768076 2.093027 3.514279 2.451241 1.074958 9 C 3.577635 3.712327 4.486223 3.925023 4.231598 10 C 2.534017 3.088442 3.452216 2.736463 3.712327 11 H 4.450858 4.498646 5.425215 4.627933 4.772961 12 H 3.882184 3.841620 4.655980 4.472547 4.511895 13 C 1.552495 2.534017 2.159095 2.170582 3.577635 14 H 2.850130 3.532028 3.798152 2.619373 3.897507 15 H 2.159095 3.452216 2.414376 2.517967 4.486223 16 H 2.170582 2.736463 2.517967 3.060122 3.925023 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897507 4.772961 4.511895 0.000000 10 C 3.532028 4.498646 3.841620 1.315827 0.000000 11 H 4.758604 5.227397 4.918596 1.073334 2.091165 12 H 3.721830 4.918597 5.011879 1.074958 2.093026 13 C 2.850130 4.450858 3.882184 2.506746 1.507891 14 H 4.210604 4.758604 3.721830 2.072938 1.077360 15 H 3.798152 5.425215 4.655980 3.198815 2.130697 16 H 2.619373 4.627933 4.472547 2.637535 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415820 3.043184 2.195521 0.000000 15 H 4.101541 3.514279 1.086758 2.529930 0.000000 16 H 3.708397 2.451241 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323886 2.2749601 1.8234451 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2363135102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578574 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.53D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016935 0.000000111 0.000031467 2 6 0.000153325 -0.000370821 -0.000099095 3 1 -0.000015193 -0.000029822 0.000000452 4 1 0.000009146 0.000001669 0.000039831 5 6 0.000029189 0.000378077 -0.000027622 6 1 -0.000028550 -0.000063916 -0.000328539 7 1 0.000012459 0.000007829 -0.000029076 8 1 0.000039962 0.000076173 0.000339955 9 6 -0.000026743 0.000378254 0.000027651 10 6 -0.000155720 -0.000369828 0.000099066 11 1 -0.000012408 0.000007908 0.000029076 12 1 -0.000039468 0.000076455 -0.000339948 13 6 -0.000016934 0.000000223 -0.000031467 14 1 0.000028135 -0.000064124 0.000328533 15 1 0.000015000 -0.000029920 -0.000000454 16 1 -0.000009135 0.000001731 -0.000039831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378254 RMS 0.000152251 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51019 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.51019 2 -0.07221 -13.19591 3 -0.07215 -12.88163 4 -0.07208 -12.56736 5 -0.07201 -12.25308 6 -0.07193 -11.93880 7 -0.07185 -11.62453 8 -0.07176 -11.31026 9 -0.07167 -10.99603 10 -0.07156 -10.68186 11 -0.07145 -10.36777 12 -0.07132 -10.05378 13 -0.07117 -9.73981 14 -0.07098 -9.42579 15 -0.07077 -9.11170 16 -0.07050 -8.79752 17 -0.07018 -8.48329 18 -0.06980 -8.16902 19 -0.06936 -7.85473 20 -0.06883 -7.54043 21 -0.06823 -7.22613 22 -0.06754 -6.91184 23 -0.06674 -6.59756 24 -0.06584 -6.28328 25 -0.06480 -5.96901 26 -0.06363 -5.65474 27 -0.06230 -5.34047 28 -0.06079 -5.02620 29 -0.05907 -4.71194 30 -0.05711 -4.39768 31 -0.05490 -4.08343 32 -0.05239 -3.76922 33 -0.04953 -3.45509 34 -0.04628 -3.14109 35 -0.04253 -2.82722 36 -0.03820 -2.51334 37 -0.03322 -2.19934 38 -0.02765 -1.88525 39 -0.02164 -1.57111 40 -0.01549 -1.25694 41 -0.00963 -0.94275 42 -0.00464 -0.62854 43 -0.00122 -0.31432 44 0.00000 0.00000 45 -0.00123 0.31430 46 -0.00466 0.62851 47 -0.00965 0.94272 48 -0.01552 1.25691 49 -0.02166 1.57108 50 -0.02767 1.88522 51 -0.03324 2.19932 52 -0.03821 2.51331 53 -0.04254 2.82719 54 -0.04628 3.14106 55 -0.04953 3.45506 56 -0.05238 3.76919 57 -0.05489 4.08340 58 -0.05711 4.39765 59 -0.05906 4.71191 60 -0.06078 5.02618 61 -0.06229 5.34045 62 -0.06363 5.65471 63 -0.06480 5.96898 64 -0.06583 6.28325 65 -0.06673 6.59753 66 -0.06753 6.91181 67 -0.06822 7.22611 68 -0.06883 7.54041 69 -0.06935 7.85471 70 -0.06980 8.16900 71 -0.07018 8.48326 72 -0.07050 8.79750 73 -0.07077 9.11167 74 -0.07098 9.42577 75 -0.07117 9.73978 76 -0.07132 10.05375 77 -0.07145 10.36775 78 -0.07156 10.68183 79 -0.07167 10.99600 80 -0.07176 11.31023 81 -0.07185 11.62449 82 -0.07193 11.93877 83 -0.07201 12.25305 84 -0.07208 12.56732 85 -0.07215 12.88160 86 -0.07221 13.19588 87 -0.07226 13.51015 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 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 0.734093 1.087402 -0.262302 2 6 0 1.518771 -0.081487 0.277807 3 1 0 1.212950 2.014018 0.042856 4 1 0 0.729237 1.063907 -1.346924 5 6 0 2.063027 -1.029353 -0.454814 6 1 0 1.614806 -0.114231 1.350378 7 1 0 2.607712 -1.842663 -0.014484 8 1 0 1.983780 -1.034268 -1.526836 9 6 0 -2.069643 -1.016021 0.454736 10 6 0 -1.519266 -0.071639 -0.277812 11 1 0 -2.619578 -1.825757 0.014344 12 1 0 -1.990429 -1.021530 1.526758 13 6 0 -0.727044 1.092108 0.262385 14 1 0 -1.615511 -0.103680 -1.350386 15 1 0 -1.199897 2.021825 -0.042702 16 1 0 -0.722340 1.068499 1.347005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138933 1.751621 0.000000 5 C 2.506746 1.315827 3.198815 2.637535 0.000000 6 H 2.195521 1.077360 2.529930 3.073707 2.072938 7 H 3.486709 2.091165 4.101541 3.708397 1.073334 8 H 2.768076 2.093027 3.514279 2.451241 1.074958 9 C 3.577635 3.712327 4.486223 3.925023 4.231598 10 C 2.534017 3.088442 3.452216 2.736463 3.712327 11 H 4.450858 4.498646 5.425215 4.627933 4.772961 12 H 3.882184 3.841620 4.655980 4.472547 4.511895 13 C 1.552495 2.534017 2.159095 2.170582 3.577635 14 H 2.850130 3.532028 3.798152 2.619373 3.897507 15 H 2.159095 3.452216 2.414376 2.517967 4.486223 16 H 2.170582 2.736463 2.517967 3.060122 3.925023 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897507 4.772961 4.511895 0.000000 10 C 3.532028 4.498646 3.841620 1.315827 0.000000 11 H 4.758604 5.227397 4.918596 1.073334 2.091165 12 H 3.721830 4.918597 5.011879 1.074958 2.093026 13 C 2.850130 4.450858 3.882184 2.506746 1.507891 14 H 4.210604 4.758604 3.721830 2.072938 1.077360 15 H 3.798152 5.425215 4.655980 3.198815 2.130697 16 H 2.619373 4.627933 4.472547 2.637535 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415820 3.043184 2.195521 0.000000 15 H 4.101541 3.514279 1.086758 2.529930 0.000000 16 H 3.708397 2.451241 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323886 2.2749601 1.8234451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.268847 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268847 5.267899 -0.048454 -0.049949 0.548310 0.398272 3 H 0.387635 -0.048454 0.504489 -0.023300 0.000915 -0.000442 4 H 0.391173 -0.049949 -0.023300 0.500304 0.001886 0.002264 5 C -0.078620 0.548310 0.000915 0.001886 5.185860 -0.040427 6 H -0.041344 0.398272 -0.000442 0.002264 -0.040427 0.462425 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054758 0.000067 0.002350 0.399826 0.002328 9 C 0.000742 0.000819 -0.000048 0.000118 -0.000011 0.000025 10 C -0.091710 0.001073 0.003914 -0.001502 0.000819 0.000144 11 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 12 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 13 C 0.246642 -0.091710 -0.044728 -0.041276 0.000742 -0.000211 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.044728 0.003914 -0.001539 -0.000988 -0.000048 -0.000032 16 H -0.041276 -0.001502 -0.000988 0.002894 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.091710 -0.000071 -0.000006 2 C -0.051179 -0.054758 0.000819 0.001073 0.000007 0.000060 3 H -0.000063 0.000067 -0.000048 0.003914 0.000001 0.000000 4 H 0.000054 0.002350 0.000118 -0.001502 0.000000 0.000006 5 C 0.396277 0.399826 -0.000011 0.000819 0.000009 0.000002 6 H -0.002170 0.002328 0.000025 0.000144 0.000000 0.000032 7 H 0.467700 -0.021811 0.000009 0.000007 0.000000 0.000000 8 H -0.021811 0.471515 0.000002 0.000060 0.000000 0.000000 9 C 0.000009 0.000002 5.185860 0.548310 0.396277 0.399826 10 C 0.000007 0.000060 0.548310 5.267899 -0.051179 -0.054758 11 H 0.000000 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000000 0.399826 -0.054758 -0.021811 0.471515 13 C -0.000071 -0.000006 -0.078620 0.268847 0.002621 -0.002003 14 H 0.000000 0.000032 -0.040427 0.398272 -0.002170 0.002328 15 H 0.000001 0.000000 0.000915 -0.048454 -0.000063 0.000067 16 H 0.000000 0.000006 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.246642 -0.000211 -0.044728 -0.041276 2 C -0.091710 0.000144 0.003914 -0.001502 3 H -0.044728 -0.000032 -0.001539 -0.000988 4 H -0.041276 0.001932 -0.000988 0.002894 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040427 0.000915 0.001886 10 C 0.268847 0.398272 -0.048454 -0.049949 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken atomic charges: 1 1 C -0.457338 2 C -0.191794 3 H 0.222573 4 H 0.214035 5 C -0.415683 6 H 0.217191 7 H 0.208624 8 H 0.202394 9 C -0.415683 10 C -0.191794 11 H 0.208624 12 H 0.202394 13 C -0.457338 14 H 0.217191 15 H 0.222573 16 H 0.214035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025397 5 C -0.004666 9 C -0.004666 10 C 0.025397 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098508 2 C 0.010913 3 H -0.041562 4 H -0.019436 5 C -0.129360 6 H 0.012440 7 H 0.033175 8 H 0.035323 9 C -0.129360 10 C 0.010913 11 H 0.033175 12 H 0.035323 13 C 0.098508 14 H 0.012440 15 H -0.041562 16 H -0.019436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037510 2 C 0.023352 3 H 0.000000 4 H 0.000000 5 C -0.060862 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060862 10 C 0.023352 11 H 0.000000 12 H 0.000000 13 C 0.037510 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1939 ZZ= -36.3211 XY= 0.0121 XZ= 0.5893 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6271 ZZ= 2.4999 XY= 0.0121 XZ= 0.5893 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0745 YYY= 0.6037 ZZZ= -0.0001 XYY= 0.0516 XXY= -7.6802 XXZ= 0.0058 XZZ= -0.0037 YZZ= -1.1672 YYZ= -0.0059 XYZ= 0.9350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1423 YYYY= -258.8094 ZZZZ= -99.8179 XXXY= 0.9199 XXXZ= 38.0088 YYYX= 0.4401 YYYZ= -0.1145 ZZZX= 28.6681 ZZZY= -0.0961 XXYY= -131.7651 XXZZ= -117.7495 YYZZ= -63.0263 XXYZ= -0.0489 YYXZ= 11.5260 ZZXY= 0.1768 N-N= 2.192363135102D+02 E-N=-9.767339394904D+02 KE= 2.312753327291D+02 Exact polarizability: 49.836 0.040 62.049 -6.364 0.021 55.821 Approx polarizability: 36.610 0.052 52.558 -4.469 0.014 52.011 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016935 0.000000111 0.000031467 2 6 0.000153325 -0.000370821 -0.000099095 3 1 -0.000015193 -0.000029822 0.000000452 4 1 0.000009146 0.000001669 0.000039831 5 6 0.000029189 0.000378077 -0.000027622 6 1 -0.000028550 -0.000063916 -0.000328539 7 1 0.000012459 0.000007829 -0.000029076 8 1 0.000039962 0.000076173 0.000339955 9 6 -0.000026743 0.000378254 0.000027651 10 6 -0.000155720 -0.000369828 0.000099066 11 1 -0.000012408 0.000007908 0.000029076 12 1 -0.000039468 0.000076455 -0.000339948 13 6 -0.000016934 0.000000223 -0.000031467 14 1 0.000028135 -0.000064124 0.000328533 15 1 0.000015000 -0.000029920 -0.000000454 16 1 -0.000009135 0.000001731 -0.000039831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378254 RMS 0.000152251 This type of calculation cannot be archived. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 19 minutes 29.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:23:40 2012.