Entering Link 1 = C:\G09W\l1.exe PID= 2436. 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 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CHAIR_TS_3RD_OPT_IRC2.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=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=10,22=1,42=200,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=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=10,22=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97669 -1.20634 -0.25735 C 1.41255 -0.00039 0.27727 H 1.30153 -2.1259 0.19736 H 0.82178 -1.27783 -1.31793 H 1.80309 -0.00097 1.27976 C 0.97668 1.20619 -0.25606 H 0.82274 1.27947 -1.31677 H 1.30094 2.12535 0.2004 C -0.97703 -1.20609 0.25733 C -1.41255 0. -0.27727 H -1.30222 -2.12555 -0.19731 H -0.82209 -1.27758 1.31791 H -1.80307 -0.00041 -1.27976 C -0.97634 1.20646 0.25607 H -0.82245 1.27973 1.31679 H -1.30022 2.12569 -0.20049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976693 -1.206342 -0.257347 2 6 0 1.412550 -0.000390 0.277274 3 1 0 1.301525 -2.125903 0.197357 4 1 0 0.821775 -1.277832 -1.317933 5 1 0 1.803087 -0.000969 1.279756 6 6 0 0.976683 1.206194 -0.256056 7 1 0 0.822741 1.279469 -1.316768 8 1 0 1.300941 2.125354 0.200403 9 6 0 -0.977031 -1.206085 0.257327 10 6 0 -1.412555 0.000001 -0.277269 11 1 0 -1.302224 -2.125549 -0.197314 12 1 0 -0.822091 -1.277580 1.317913 13 1 0 -1.803075 -0.000413 -1.279759 14 6 0 -0.976342 1.206457 0.256072 15 1 0 -0.822448 1.279731 1.316787 16 1 0 -1.300225 2.125695 -0.200494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.076041 2.129911 0.000000 4 H 1.074222 2.127336 1.801524 0.000000 5 H 2.120975 1.075867 2.436903 3.056361 0.000000 6 C 2.412536 1.389340 3.378458 2.705913 2.121062 7 H 2.706535 2.127647 3.757442 2.557301 3.056556 8 H 3.378590 2.130059 4.251258 3.757209 2.436884 9 C 2.020378 2.676602 2.457942 2.392132 3.197925 10 C 2.676596 2.879017 3.480082 2.776341 3.572769 11 H 2.458050 3.480163 2.633491 2.546720 4.042095 12 H 2.392100 2.776286 2.546575 3.106442 2.919375 13 H 3.197921 3.572757 4.042044 2.919434 4.422163 14 C 3.146354 2.676515 4.036923 3.447087 3.198598 15 H 3.448966 2.777501 4.166861 4.023226 2.921472 16 H 4.036094 3.479605 5.000347 4.163598 4.042819 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.076268 1.801667 0.000000 9 C 3.146371 3.448903 4.036197 0.000000 10 C 2.676529 2.777435 3.479706 1.389287 0.000000 11 H 4.037001 4.166869 5.000482 1.076040 2.129913 12 H 3.447042 4.023123 4.163659 1.074226 2.127314 13 H 3.198581 2.921366 4.042855 2.120997 1.075868 14 C 2.019055 2.390786 2.456316 2.412542 1.389342 15 H 2.390840 3.105199 2.543653 2.706591 2.127663 16 H 2.456192 2.543453 2.631878 3.378581 2.130044 11 12 13 14 15 11 H 0.000000 12 H 1.801525 0.000000 13 H 2.436953 3.056368 0.000000 14 C 3.378464 2.705871 2.121037 0.000000 15 H 3.757475 2.557311 3.056542 1.074322 0.000000 16 H 4.251246 3.757187 2.436802 1.076267 1.801685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903356 4.0351359 2.4719236 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 231.7683182419 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) = -231.619321473 A.U. after 10 cycles Convg = 0.8905D-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= 4.33D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 25 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 2.26D-08. Inverted reduced A of dimension 316 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 -- -11.17066 -11.17004 -11.16996 -11.16975 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10059 -1.03223 -0.95531 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65464 -0.63076 -0.60689 Alpha occ. eigenvalues -- -0.57224 -0.52882 -0.50786 -0.50750 -0.50291 Alpha occ. eigenvalues -- -0.47908 -0.33731 -0.28104 Alpha virt. eigenvalues -- 0.14395 0.20697 0.28000 0.28794 0.30963 Alpha virt. eigenvalues -- 0.32786 0.33100 0.34117 0.37744 0.38024 Alpha virt. eigenvalues -- 0.38452 0.38817 0.41873 0.53002 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57358 0.87991 0.88843 0.89385 Alpha virt. eigenvalues -- 0.93596 0.97946 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07500 1.09169 1.12104 1.14719 1.20024 Alpha virt. eigenvalues -- 1.26133 1.28949 1.29559 1.31537 1.33160 Alpha virt. eigenvalues -- 1.34288 1.38366 1.40640 1.41943 1.43370 Alpha virt. eigenvalues -- 1.45938 1.48817 1.61251 1.62708 1.67719 Alpha virt. eigenvalues -- 1.77703 1.95893 2.00087 2.28258 2.30799 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373291 0.438633 0.387649 0.397047 -0.042460 -0.112793 2 C 0.438633 5.303643 -0.044512 -0.049705 0.407709 0.438167 3 H 0.387649 -0.044512 0.471746 -0.024077 -0.002385 0.003388 4 H 0.397047 -0.049705 -0.024077 0.474412 0.002278 0.000550 5 H -0.042460 0.407709 -0.002385 0.002278 0.468955 -0.042458 6 C -0.112793 0.438167 0.003388 0.000550 -0.042458 5.373778 7 H 0.000548 -0.049640 -0.000042 0.001852 0.002275 0.397031 8 H 0.003389 -0.044508 -0.000062 -0.000042 -0.002388 0.387626 9 C 0.093090 -0.055838 -0.010509 -0.021013 0.000214 -0.018440 10 C -0.055840 -0.052722 0.001080 -0.006392 0.000011 -0.055909 11 H -0.010506 0.001080 -0.000290 -0.000562 -0.000016 0.000187 12 H -0.021017 -0.006392 -0.000562 0.000961 0.000403 0.000462 13 H 0.000214 0.000011 -0.000016 0.000403 0.000004 0.000226 14 C -0.018443 -0.055912 0.000187 0.000462 0.000225 0.093495 15 H 0.000461 -0.006379 -0.000011 -0.000005 0.000400 -0.021106 16 H 0.000187 0.001089 0.000000 -0.000011 -0.000017 -0.010602 7 8 9 10 11 12 1 C 0.000548 0.003389 0.093090 -0.055840 -0.010506 -0.021017 2 C -0.049640 -0.044508 -0.055838 -0.052722 0.001080 -0.006392 3 H -0.000042 -0.000062 -0.010509 0.001080 -0.000290 -0.000562 4 H 0.001852 -0.000042 -0.021013 -0.006392 -0.000562 0.000961 5 H 0.002275 -0.002388 0.000214 0.000011 -0.000016 0.000403 6 C 0.397031 0.387626 -0.018440 -0.055909 0.000187 0.000462 7 H 0.474413 -0.024073 0.000461 -0.006379 -0.000011 -0.000005 8 H -0.024073 0.471890 0.000187 0.001088 0.000000 -0.000011 9 C 0.000461 0.000187 5.373287 0.438625 0.387650 0.397046 10 C -0.006379 0.001088 0.438625 5.303645 -0.044510 -0.049710 11 H -0.000011 0.000000 0.387650 -0.044510 0.471742 -0.024077 12 H -0.000005 -0.000011 0.397046 -0.049710 -0.024077 0.474422 13 H 0.000401 -0.000017 -0.042458 0.407709 -0.002385 0.002278 14 C -0.021111 -0.010598 -0.112792 0.438174 0.003388 0.000550 15 H 0.000966 -0.000572 0.000547 -0.049637 -0.000042 0.001853 16 H -0.000572 -0.000293 0.003389 -0.044513 -0.000062 -0.000042 13 14 15 16 1 C 0.000214 -0.018443 0.000461 0.000187 2 C 0.000011 -0.055912 -0.006379 0.001089 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000403 0.000462 -0.000005 -0.000011 5 H 0.000004 0.000225 0.000400 -0.000017 6 C 0.000226 0.093495 -0.021106 -0.010602 7 H 0.000401 -0.021111 0.000966 -0.000572 8 H -0.000017 -0.010598 -0.000572 -0.000293 9 C -0.042458 -0.112792 0.000547 0.003389 10 C 0.407709 0.438174 -0.049637 -0.044513 11 H -0.002385 0.003388 -0.000042 -0.000062 12 H 0.002278 0.000550 0.001853 -0.000042 13 H 0.468960 -0.042463 0.002275 -0.002388 14 C -0.042463 5.373788 0.397031 0.387625 15 H 0.002275 0.397031 0.474403 -0.024071 16 H -0.002388 0.387625 -0.024071 0.471894 Mulliken atomic charges: 1 1 C -0.433449 2 C -0.224724 3 H 0.218418 4 H 0.223842 5 H 0.207249 6 C -0.433602 7 H 0.223886 8 H 0.218383 9 C -0.433447 10 C -0.224722 11 H 0.218415 12 H 0.223841 13 H 0.207246 14 C -0.433607 15 H 0.223885 16 H 0.218386 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008810 2 C -0.017475 6 C 0.008666 9 C 0.008810 10 C -0.017476 14 C 0.008665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084325 2 C -0.212813 3 H 0.018133 4 H -0.009732 5 H 0.027456 6 C 0.084444 7 H -0.009739 8 H 0.017925 9 C 0.084376 10 C -0.212820 11 H 0.018128 12 H -0.009739 13 H 0.027455 14 C 0.084405 15 H -0.009732 16 H 0.017928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092725 2 C -0.185357 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092630 7 H 0.000000 8 H 0.000000 9 C 0.092765 10 C -0.185365 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092601 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3838 YY= -35.6436 ZZ= -36.8774 XY= 0.0016 XZ= 2.0266 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4155 YY= 3.3247 ZZ= 2.0909 XY= 0.0016 XZ= 2.0266 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0115 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0165 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0043 YYZ= -0.0002 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5929 YYYY= -308.3192 ZZZZ= -86.4834 XXXY= 0.0112 XXXZ= 13.2117 YYYX= 0.0053 YYYZ= -0.0027 ZZZX= 2.6591 ZZZY= -0.0002 XXYY= -111.4572 XXZZ= -73.4661 YYZZ= -68.8263 XXYZ= -0.0008 YYXZ= 4.0331 ZZXY= -0.0005 N-N= 2.317683182419D+02 E-N=-1.001876294237D+03 KE= 2.312262375134D+02 Exact polarizability: 64.175 0.002 70.934 5.824 -0.001 49.762 Approx polarizability: 63.911 0.001 69.176 7.414 -0.001 45.880 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212743 0.000059504 -0.000023833 2 6 -0.000200941 -0.000145039 0.000087883 3 1 -0.000106680 -0.000004430 -0.000001806 4 1 0.000015995 -0.000002218 -0.000014575 5 1 0.000108491 0.000003681 -0.000038976 6 6 -0.000006067 0.000262331 -0.000064754 7 1 0.000091931 -0.000040756 0.000041303 8 1 -0.000079752 -0.000141245 -0.000104252 9 6 -0.000221455 0.000071308 0.000031775 10 6 0.000204599 -0.000139061 -0.000090450 11 1 0.000115057 -0.000005557 -0.000002144 12 1 -0.000017809 -0.000004835 0.000012918 13 1 -0.000108921 -0.000001838 0.000039731 14 6 0.000010864 0.000268088 0.000055359 15 1 -0.000088680 -0.000040084 -0.000039906 16 1 0.000070626 -0.000139851 0.000111725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268088 RMS 0.000106127 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 0.953912 -1.209827 -0.254121 2 6 0 1.412550 0.006548 0.277281 3 1 0 1.301601 -2.124780 0.195163 4 1 0 0.832284 -1.280204 -1.320751 5 1 0 1.803050 0.001909 1.279775 6 6 0 0.999463 1.202710 -0.259265 7 1 0 0.812199 1.277077 -1.313959 8 1 0 1.300870 2.126467 0.202588 9 6 0 -0.954251 -1.209576 0.254102 10 6 0 -1.412553 0.006939 -0.277275 11 1 0 -1.302296 -2.124425 -0.195117 12 1 0 -0.832599 -1.279947 1.320734 13 1 0 -1.803029 0.002465 -1.279781 14 6 0 -0.999123 1.202979 0.259282 15 1 0 -0.811904 1.277332 1.313981 16 1 0 -1.300148 2.126807 -0.202676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404388 0.000000 3 H 1.076978 2.135793 0.000000 4 H 1.075847 2.132170 1.797655 0.000000 5 H 2.131239 1.075875 2.439394 3.057604 0.000000 6 C 2.412973 1.374528 3.371940 2.705470 2.111000 7 H 2.707034 2.122902 3.753611 2.557369 3.055372 8 H 3.385235 2.124172 4.251253 3.761056 2.434391 9 C 1.974685 2.661061 2.435148 2.382616 3.181574 10 C 2.661055 2.879018 3.483397 2.790139 3.572750 11 H 2.435251 3.483475 2.632983 2.556597 4.042249 12 H 2.382584 2.790081 2.556455 3.122383 2.931122 13 H 3.181565 3.572732 4.042198 2.931176 4.422120 14 C 3.146357 2.692199 4.046161 3.466519 3.214988 15 H 3.429725 2.763664 4.158489 4.023203 2.909616 16 H 4.026979 3.476290 5.000337 4.171940 4.042610 6 7 8 9 10 6 C 0.000000 7 H 1.073768 0.000000 8 H 1.075863 1.805596 0.000000 9 C 3.146374 3.429665 4.027084 0.000000 10 C 2.692214 2.763600 3.476397 1.404390 0.000000 11 H 4.046238 4.158499 5.000472 1.076978 2.135795 12 H 3.466473 4.023100 4.172001 1.075851 2.132148 13 H 3.214966 2.909505 4.042647 2.131259 1.075876 14 C 2.064760 2.400305 2.479115 2.412978 1.374529 15 H 2.400359 3.089301 2.533780 2.707087 2.122917 16 H 2.478985 2.533575 2.632401 3.385224 2.124156 11 12 13 14 15 11 H 0.000000 12 H 1.797655 0.000000 13 H 2.439445 3.057612 0.000000 14 C 3.371945 2.705426 2.110975 0.000000 15 H 3.753640 2.557372 3.055359 1.073764 0.000000 16 H 4.251239 3.761030 2.434311 1.075862 1.805613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902420 4.0343327 2.4716045 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 231.7671807439 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) = -231.620517578 A.U. after 10 cycles Convg = 0.7792D-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 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.08D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-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 -0.012478127 -0.002282712 0.001523486 2 6 -0.000142605 0.003416307 0.000444061 3 1 -0.000111722 0.000189445 -0.000169058 4 1 0.000414795 -0.000068575 0.000236959 5 1 0.000156780 0.000137192 -0.000052915 6 6 0.012559599 -0.000967975 -0.002251799 7 1 -0.000402245 -0.000201000 0.000539346 8 1 -0.000020321 -0.000230697 -0.000092360 9 6 0.012468363 -0.002274142 -0.001515550 10 6 0.000146879 0.003422131 -0.000446694 11 1 0.000120307 0.000188299 0.000165177 12 1 -0.000416547 -0.000070977 -0.000238529 13 1 -0.000156816 0.000131721 0.000053497 14 6 -0.012555268 -0.000958967 0.002242330 15 1 0.000405494 -0.000200672 -0.000537883 16 1 0.000011434 -0.000229378 0.000099931 ------------------------------------------------------------------- Cartesian Forces: Max 0.012559599 RMS 0.003761493 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931090 -1.213607 -0.250761 2 6 0 1.412375 0.012992 0.277868 3 1 0 1.301007 -2.123602 0.192711 4 1 0 0.840286 -1.282102 -1.321768 5 1 0 1.805778 0.004554 1.279155 6 6 0 1.022398 1.200068 -0.262781 7 1 0 0.801537 1.273883 -1.310024 8 1 0 1.303265 2.127362 0.203102 9 6 0 -0.931434 -1.213352 0.250752 10 6 0 -1.412373 0.013388 -0.277866 11 1 0 -1.301611 -2.123239 -0.192718 12 1 0 -0.840638 -1.281874 1.321758 13 1 0 -1.805766 0.005071 -1.279158 14 6 0 -1.022058 1.200351 0.262788 15 1 0 -0.801189 1.274110 1.310036 16 1 0 -1.302647 2.127722 -0.203106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419729 0.000000 3 H 1.077774 2.141188 0.000000 4 H 1.077029 2.136210 1.792772 0.000000 5 H 2.142345 1.075831 2.442172 3.058179 0.000000 6 C 2.415432 1.361445 3.366285 2.704772 2.102499 7 H 2.706737 2.117634 3.748411 2.556305 3.053448 8 H 3.392136 2.118503 4.250977 3.763512 2.432432 9 C 1.928862 2.645392 2.411580 2.369924 3.167528 10 C 2.645386 2.878896 3.485771 2.800447 3.575037 11 H 2.411587 3.485780 2.631004 2.563199 4.043487 12 H 2.369915 2.800438 2.563181 3.132688 2.942826 13 H 3.167515 3.575028 4.043474 2.942826 4.425857 14 C 3.147335 2.708600 4.055885 3.484497 3.234129 15 H 3.409635 2.748755 4.148745 4.019335 2.899828 16 H 4.019494 3.474876 5.000944 4.179769 4.045645 6 7 8 9 10 6 C 0.000000 7 H 1.072822 0.000000 8 H 1.075085 1.808234 0.000000 9 C 3.147344 3.409625 4.019518 0.000000 10 C 2.708606 2.748744 3.474897 1.419729 0.000000 11 H 4.055897 4.148740 5.000967 1.077772 2.141190 12 H 3.484495 4.019317 4.179785 1.077030 2.136208 13 H 3.234124 2.899804 4.045651 2.142343 1.075831 14 C 2.110930 2.409283 2.504005 2.415434 1.361446 15 H 2.409296 3.071392 2.526277 2.706753 2.117639 16 H 2.503985 2.526243 2.637382 3.392132 2.118498 11 12 13 14 15 11 H 0.000000 12 H 1.792772 0.000000 13 H 2.442177 3.058180 0.000000 14 C 3.366288 2.704769 2.102497 0.000000 15 H 3.748423 2.556315 3.053450 1.072824 0.000000 16 H 4.250974 3.763510 2.432419 1.075083 1.808235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5880162 4.0317304 2.4697779 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 231.7514863338 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) = -231.623915744 A.U. after 10 cycles Convg = 0.7504D-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= 7.21D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 8.15D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.36D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.64 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 -0.022755214 -0.003762287 0.003338830 2 6 0.000012965 0.005612953 0.000721579 3 1 -0.000086343 0.000238361 -0.000240475 4 1 0.000528471 -0.000131879 0.000223093 5 1 0.000167947 0.000212198 -0.000035815 6 6 0.022620090 -0.001891710 -0.003940663 7 1 -0.000827314 -0.000261680 0.000658952 8 1 0.000352317 -0.000017254 -0.000014049 9 6 0.022755485 -0.003766342 -0.003336042 10 6 -0.000010819 0.005613714 -0.000722949 11 1 0.000086459 0.000237532 0.000239460 12 1 -0.000529309 -0.000132066 -0.000223554 13 1 -0.000168222 0.000212076 0.000036036 14 6 -0.022620430 -0.001885333 0.003941555 15 1 0.000827590 -0.000262450 -0.000660355 16 1 -0.000353672 -0.000015833 0.000014395 ------------------------------------------------------------------- Cartesian Forces: Max 0.022755485 RMS 0.006793924 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.62863 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908037 -1.217263 -0.247094 2 6 0 1.412319 0.018587 0.278578 3 1 0 1.299866 -2.122080 0.190396 4 1 0 0.845590 -1.283751 -1.321482 5 1 0 1.808292 0.006723 1.278761 6 6 0 1.045369 1.198111 -0.266490 7 1 0 0.791249 1.271199 -1.305486 8 1 0 1.309109 2.128211 0.202914 9 6 0 -0.908381 -1.217013 0.247085 10 6 0 -1.412314 0.018984 -0.278576 11 1 0 -1.300468 -2.121717 -0.190408 12 1 0 -0.845948 -1.283525 1.321472 13 1 0 -1.808284 0.007240 -1.278761 14 6 0 -1.045030 1.198401 0.266498 15 1 0 -0.790897 1.271420 1.305496 16 1 0 -1.308499 2.128576 -0.202911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434558 0.000000 3 H 1.078713 2.145431 0.000000 4 H 1.078253 2.139499 1.787438 0.000000 5 H 2.153331 1.075779 2.444348 3.058329 0.000000 6 C 2.419352 1.350195 3.361128 2.704174 2.095055 7 H 2.706709 2.112824 3.743086 2.555578 3.051493 8 H 3.399347 2.113502 4.250319 3.765649 2.430502 9 C 1.882442 2.629325 2.387199 2.353991 3.153125 10 C 2.629320 2.879058 3.487121 2.807651 3.577394 11 H 2.387204 3.487128 2.628069 2.566531 4.043897 12 H 2.353986 2.807649 2.566520 3.137914 2.951534 13 H 3.153116 3.577390 4.043887 2.951530 4.429508 14 C 3.148599 2.725925 4.065701 3.501029 3.253646 15 H 3.389756 2.734650 4.138910 4.013477 2.890667 16 H 4.013678 3.476598 5.002632 4.187514 4.051172 6 7 8 9 10 6 C 0.000000 7 H 1.072115 0.000000 8 H 1.074703 1.810502 0.000000 9 C 3.148606 3.389752 4.013693 0.000000 10 C 2.725930 2.734644 3.476610 1.434557 0.000000 11 H 4.065709 4.138908 5.002647 1.078713 2.145433 12 H 3.501031 4.013469 4.187527 1.078253 2.139498 13 H 3.253644 2.890653 4.051175 2.153329 1.075780 14 C 2.157277 2.418336 2.531908 2.419354 1.350196 15 H 2.418344 3.052935 2.521865 2.706720 2.112827 16 H 2.531897 2.521845 2.648879 3.399346 2.113500 11 12 13 14 15 11 H 0.000000 12 H 1.787438 0.000000 13 H 2.444350 3.058329 0.000000 14 C 3.361130 2.704175 2.095053 0.000000 15 H 3.743096 2.555587 3.051493 1.072116 0.000000 16 H 4.250319 3.765651 2.430495 1.074702 1.810502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5847546 4.0275653 2.4668862 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 231.7284717587 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) = -231.628893738 A.U. after 11 cycles Convg = 0.3466D-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 1.99D-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= 4.09D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.09D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-12 4.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 2.52D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 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 -0.029272406 -0.004470979 0.004768661 2 6 -0.000084467 0.006012506 0.001192378 3 1 -0.000285922 0.000271694 -0.000260901 4 1 0.000357557 -0.000147832 0.000299999 5 1 0.000315763 0.000204302 -0.000057525 6 6 0.029212308 -0.001604714 -0.005343645 7 1 -0.000921509 -0.000299028 0.000774681 8 1 0.000877905 0.000033157 -0.000130822 9 6 0.029271678 -0.004478170 -0.004767709 10 6 0.000086448 0.006012977 -0.001192969 11 1 0.000286296 0.000271723 0.000260623 12 1 -0.000357961 -0.000147849 -0.000299997 13 1 -0.000315880 0.000204321 0.000057569 14 6 -0.029213233 -0.001596099 0.005343252 15 1 0.000921813 -0.000299630 -0.000774871 16 1 -0.000878391 0.000033620 0.000131276 ------------------------------------------------------------------- Cartesian Forces: Max 0.029272406 RMS 0.008719302 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94291 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884991 -1.220580 -0.243108 2 6 0 1.412177 0.023075 0.279537 3 1 0 1.296633 -2.120525 0.188500 4 1 0 0.847657 -1.285055 -1.319948 5 1 0 1.811757 0.008134 1.278191 6 6 0 1.068520 1.196929 -0.270549 7 1 0 0.782744 1.268835 -1.300772 8 1 0 1.319481 2.129033 0.201266 9 6 0 -0.885337 -1.220336 0.243099 10 6 0 -1.412172 0.023472 -0.279535 11 1 0 -1.297232 -2.120162 -0.188514 12 1 0 -0.848017 -1.284828 1.319939 13 1 0 -1.811750 0.008650 -1.278192 14 6 0 -1.068182 1.197226 0.270556 15 1 0 -0.782390 1.269050 1.300781 16 1 0 -1.318874 2.129401 -0.201261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448365 0.000000 3 H 1.079646 2.148642 0.000000 4 H 1.079415 2.142018 1.781855 0.000000 5 H 2.164020 1.075731 2.446215 3.058129 0.000000 6 C 2.424621 1.341129 3.356823 2.703750 2.089074 7 H 2.706713 2.108431 3.737616 2.554786 3.049473 8 H 3.406781 2.109449 4.249638 3.767321 2.429056 9 C 1.835881 2.612656 2.360998 2.334646 3.139246 10 C 2.612652 2.879151 3.486173 2.810965 3.580567 11 H 2.361001 3.486178 2.621120 2.564779 4.043102 12 H 2.334644 2.810966 2.564774 3.137565 2.957683 13 H 3.139239 3.580563 4.043095 2.957678 4.434512 14 C 3.150321 2.744247 4.075114 3.515943 3.274647 15 H 3.370759 2.722411 4.129010 4.006086 2.884444 16 H 4.010131 3.482301 5.005464 4.195691 4.060715 6 7 8 9 10 6 C 0.000000 7 H 1.071541 0.000000 8 H 1.074434 1.812222 0.000000 9 C 3.150327 3.370757 4.010142 0.000000 10 C 2.744251 2.722408 3.482310 1.448365 0.000000 11 H 4.075121 4.129009 5.005474 1.079646 2.148643 12 H 3.515948 4.006084 4.195703 1.079415 2.142018 13 H 3.274646 2.884436 4.060717 2.164018 1.075731 14 C 2.204153 2.429017 2.563981 2.424622 1.341129 15 H 2.429022 3.036070 2.523166 2.706720 2.108433 16 H 2.563973 2.523153 2.668885 3.406780 2.109447 11 12 13 14 15 11 H 0.000000 12 H 1.781855 0.000000 13 H 2.446215 3.058129 0.000000 14 C 3.356825 2.703752 2.089073 0.000000 15 H 3.737623 2.554794 3.049474 1.071541 0.000000 16 H 4.249638 3.767323 2.429051 1.074434 1.812222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806032 4.0212882 2.4628593 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 231.6949722182 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) = -231.634753535 A.U. after 11 cycles Convg = 0.3013D-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= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-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. 25 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= 2.81D-14 2.65D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031972882 -0.004335773 0.005695206 2 6 -0.000258127 0.005155547 0.001615912 3 1 -0.000567372 0.000262254 -0.000219508 4 1 0.000006985 -0.000123800 0.000399359 5 1 0.000462250 0.000114916 -0.000085405 6 6 0.032440830 -0.000876880 -0.006279663 7 1 -0.000777074 -0.000265210 0.000795321 8 1 0.001557835 0.000068192 -0.000313582 9 6 0.031972112 -0.004343978 -0.005694649 10 6 0.000259738 0.005155811 -0.001616368 11 1 0.000567604 0.000262167 0.000219364 12 1 -0.000007229 -0.000123840 -0.000399340 13 1 -0.000462362 0.000115011 0.000085434 14 6 -0.032441432 -0.000867520 0.006279483 15 1 0.000777217 -0.000265650 -0.000795435 16 1 -0.001558094 0.000068753 0.000313871 ------------------------------------------------------------------- Cartesian Forces: Max 0.032441432 RMS 0.009574431 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25717 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862289 -1.223415 -0.238867 2 6 0 1.411912 0.026439 0.280715 3 1 0 1.291065 -2.119080 0.187127 4 1 0 0.846422 -1.285956 -1.317384 5 1 0 1.816192 0.008530 1.277390 6 6 0 1.091914 1.196408 -0.274941 7 1 0 0.776616 1.267056 -1.296147 8 1 0 1.335313 2.129782 0.197951 9 6 0 -0.862635 -1.223177 0.238859 10 6 0 -1.411905 0.026836 -0.280714 11 1 0 -1.291662 -2.118718 -0.187142 12 1 0 -0.846784 -1.285730 1.317376 13 1 0 -1.816186 0.009047 -1.277390 14 6 0 -1.091576 1.196712 0.274948 15 1 0 -0.776262 1.267268 1.296155 16 1 0 -1.334708 2.130156 -0.197943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460885 0.000000 3 H 1.080525 2.150956 0.000000 4 H 1.080446 2.143847 1.776332 0.000000 5 H 2.174087 1.075697 2.447684 3.057614 0.000000 6 C 2.430961 1.334159 3.353450 2.703532 2.084554 7 H 2.706959 2.104573 3.732382 2.554054 3.047573 8 H 3.414453 2.106364 4.249106 3.768623 2.428198 9 C 1.789856 2.595545 2.333182 2.312295 3.125982 10 C 2.595541 2.879087 3.482797 2.810365 3.584499 11 H 2.333184 3.482800 2.609703 2.557801 4.040890 12 H 2.312294 2.810367 2.557798 3.131918 2.961106 13 H 3.125976 3.584496 4.040884 2.961101 4.440842 14 C 3.152555 2.763517 4.084013 3.529164 3.297239 15 H 3.353303 2.712725 4.119604 3.997830 2.881942 16 H 4.009352 3.492658 5.009887 4.204795 4.075056 6 7 8 9 10 6 C 0.000000 7 H 1.071105 0.000000 8 H 1.074271 1.813496 0.000000 9 C 3.152561 3.353303 4.009362 0.000000 10 C 2.763520 2.712725 3.492665 1.460885 0.000000 11 H 4.084018 4.119604 5.009895 1.080525 2.150957 12 H 3.529169 3.997830 4.204805 1.080446 2.143847 13 H 3.297238 2.881938 4.075058 2.174086 1.075697 14 C 2.251668 2.442014 2.601219 2.430962 1.334159 15 H 2.442017 3.021831 2.531547 2.706964 2.104574 16 H 2.601213 2.531538 2.699212 3.414453 2.106363 11 12 13 14 15 11 H 0.000000 12 H 1.776333 0.000000 13 H 2.447684 3.057614 0.000000 14 C 3.353451 2.703534 2.084553 0.000000 15 H 3.732387 2.554061 3.047573 1.071105 0.000000 16 H 4.249106 3.768626 2.428195 1.074271 1.813496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760551 4.0121639 2.4576261 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 231.6487223629 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) = -231.640905043 A.U. after 11 cycles Convg = 0.2404D-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 7.96D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.47D-08. Inverted reduced A of dimension 315 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 -0.031409068 -0.003593989 0.006027992 2 6 -0.000461799 0.003741530 0.001876016 3 1 -0.000837133 0.000224781 -0.000151370 4 1 -0.000366444 -0.000075172 0.000466500 5 1 0.000580258 -0.000022059 -0.000117717 6 6 0.033133956 -0.000175536 -0.006713328 7 1 -0.000475873 -0.000173248 0.000741984 8 1 0.002267762 0.000072867 -0.000512872 9 6 0.031408429 -0.003602213 -0.006027648 10 6 0.000462934 0.003741653 -0.001876380 11 1 0.000837292 0.000224597 0.000151298 12 1 0.000366303 -0.000075276 -0.000466486 13 1 -0.000580382 -0.000021915 0.000117740 14 6 -0.033134277 -0.000166075 0.006713256 15 1 0.000475955 -0.000173527 -0.000742048 16 1 -0.002267911 0.000073582 0.000513062 ------------------------------------------------------------------- Cartesian Forces: Max 0.033134277 RMS 0.009583390 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= -0.0033728542 Current lowest Hessian eigenvalue = 0.0004087828 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57141 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840411 -1.225648 -0.234518 2 6 0 1.411514 0.028760 0.282054 3 1 0 1.283336 -2.117832 0.186253 4 1 0 0.842248 -1.286379 -1.314120 5 1 0 1.821587 0.007713 1.276286 6 6 0 1.115701 1.196352 -0.279620 7 1 0 0.773332 1.266131 -1.291808 8 1 0 1.357369 2.130295 0.192870 9 6 0 -0.840757 -1.225415 0.234511 10 6 0 -1.411507 0.029157 -0.282053 11 1 0 -1.283932 -2.117472 -0.186268 12 1 0 -0.842611 -1.286154 1.314112 13 1 0 -1.821583 0.008232 -1.276286 14 6 0 -1.115363 1.196663 0.279627 15 1 0 -0.772977 1.266341 1.291816 16 1 0 -1.356765 2.130676 -0.192861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471919 0.000000 3 H 1.081307 2.152549 0.000000 4 H 1.081310 2.145093 1.771156 0.000000 5 H 2.183212 1.075686 2.448638 3.056792 0.000000 6 C 2.438012 1.329005 3.350964 2.703501 2.081341 7 H 2.707641 2.101286 3.727730 2.553537 3.045909 8 H 3.422318 2.104124 4.248778 3.769620 2.427889 9 C 1.745370 2.578361 2.304454 2.287899 3.113516 10 C 2.578358 2.878830 3.477218 2.806280 3.589119 11 H 2.304455 3.477221 2.594154 2.546253 4.037292 12 H 2.287899 2.806283 2.546252 3.121915 2.962006 13 H 3.113511 3.589117 4.037287 2.962000 4.448405 14 C 3.155469 2.783723 4.092475 3.540871 3.321537 15 H 3.338072 2.706146 4.111365 3.989516 2.883774 16 H 4.011761 3.508128 5.016341 4.215346 4.094787 6 7 8 9 10 6 C 0.000000 7 H 1.070799 0.000000 8 H 1.074197 1.814428 0.000000 9 C 3.155474 3.338074 4.011768 0.000000 10 C 2.783726 2.706147 3.508134 1.471919 0.000000 11 H 4.092479 4.111365 5.016347 1.081307 2.152549 12 H 3.540877 3.989518 4.215356 1.081310 2.145094 13 H 3.321537 2.883771 4.094790 2.183211 1.075686 14 C 2.300088 2.457927 2.644542 2.438013 1.329005 15 H 2.457929 3.011011 2.548033 2.707644 2.101287 16 H 2.644537 2.548026 2.741406 3.422317 2.104123 11 12 13 14 15 11 H 0.000000 12 H 1.771156 0.000000 13 H 2.448637 3.056793 0.000000 14 C 3.350964 2.703504 2.081340 0.000000 15 H 3.727734 2.553543 3.045909 1.070799 0.000000 16 H 4.248777 3.769622 2.427886 1.074198 1.814428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717667 3.9990116 2.4509975 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 231.5849983401 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) = -231.646916352 A.U. after 11 cycles Convg = 0.1856D-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= 7.28D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.29D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028305959 -0.002530410 0.005735518 2 6 -0.000600825 0.002314452 0.001932183 3 1 -0.001003480 0.000174960 -0.000089048 4 1 -0.000639299 -0.000013774 0.000473377 5 1 0.000656897 -0.000170227 -0.000152160 6 6 0.032164273 0.000236802 -0.006680612 7 1 -0.000111578 -0.000047198 0.000641323 8 1 0.002892443 0.000034301 -0.000685992 9 6 0.028305554 -0.002537896 -0.005735306 10 6 0.000601510 0.002314481 -0.001932473 11 1 0.001003586 0.000174714 0.000089019 12 1 0.000639231 -0.000013932 -0.000473368 13 1 -0.000657038 -0.000170053 0.000152177 14 6 -0.032164416 0.000245939 0.006680603 15 1 0.000111643 -0.000047323 -0.000641361 16 1 -0.002892541 0.000035163 0.000686120 ------------------------------------------------------------------- Cartesian Forces: Max 0.032164416 RMS 0.008992231 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88563 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820006 -1.227184 -0.230299 2 6 0 1.411045 0.030179 0.283482 3 1 0 1.274072 -2.116791 0.185721 4 1 0 0.835888 -1.286218 -1.310567 5 1 0 1.827926 0.005555 1.274806 6 6 0 1.140138 1.196535 -0.284529 7 1 0 0.773259 1.266297 -1.287892 8 1 0 1.386244 2.130287 0.186035 9 6 0 -0.820353 -1.226956 0.230291 10 6 0 -1.411036 0.030576 -0.283481 11 1 0 -1.274667 -2.116433 -0.185736 12 1 0 -0.836251 -1.285995 1.310559 13 1 0 -1.827922 0.006076 -1.274806 14 6 0 -1.139800 1.196852 0.284536 15 1 0 -0.772903 1.266507 1.287900 16 1 0 -1.385641 2.130676 -0.186025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481303 0.000000 3 H 1.081965 2.153555 0.000000 4 H 1.081996 2.145856 1.766559 0.000000 5 H 2.191093 1.075695 2.448921 3.055646 0.000000 6 C 2.445370 1.325297 3.349209 2.703587 2.079185 7 H 2.708899 2.098565 3.723927 2.553385 3.044538 8 H 3.430243 2.102513 4.248559 3.770307 2.427960 9 C 1.703796 2.561709 2.276050 2.262938 3.102173 10 C 2.561706 2.878470 3.470035 2.799558 3.594407 11 H 2.276051 3.470037 2.575665 2.531589 4.032630 12 H 2.262938 2.799561 2.531589 3.109075 2.960949 13 H 3.102169 3.594405 4.032626 2.960944 4.457101 14 C 3.159406 2.804984 4.100826 3.551526 3.347718 15 H 3.325775 2.703144 4.105071 3.982040 2.890412 16 H 4.017718 3.529019 5.025260 4.227878 4.120337 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074194 1.815128 0.000000 9 C 3.159410 3.325777 4.017725 0.000000 10 C 2.804987 2.703145 3.529024 1.481303 0.000000 11 H 4.100829 4.105072 5.025266 1.081965 2.153556 12 H 3.551531 3.982043 4.227886 1.081996 2.145857 13 H 3.347719 2.890411 4.120339 2.191092 1.075695 14 C 2.349883 2.477327 2.694792 2.445371 1.325297 15 H 2.477328 3.004217 2.573352 2.708902 2.098565 16 H 2.694788 2.573346 2.796744 3.430243 2.102513 11 12 13 14 15 11 H 0.000000 12 H 1.766559 0.000000 13 H 2.448921 3.055646 0.000000 14 C 3.349210 2.703590 2.079184 0.000000 15 H 3.723930 2.553389 3.044538 1.070609 0.000000 16 H 4.248559 3.770310 2.427958 1.074194 1.815128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684562 3.9800894 2.4425943 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 231.4924479470 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) = -231.652497215 A.U. after 11 cycles Convg = 0.1612D-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. 22 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= 2.43D-14 2.67D-08. Inverted reduced A of dimension 313 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 -0.023417920 -0.001392977 0.004876289 2 6 -0.000559087 0.001154169 0.001803243 3 1 -0.001015683 0.000129814 -0.000055105 4 1 -0.000751956 0.000052967 0.000418030 5 1 0.000689947 -0.000299660 -0.000183175 6 6 0.030207126 0.000320124 -0.006273827 7 1 0.000245754 0.000085910 0.000520015 8 1 0.003346825 -0.000051881 -0.000805390 9 6 0.023417779 -0.001399197 -0.004876164 10 6 0.000559418 0.001154169 -0.001803469 11 1 0.001015752 0.000129553 0.000055101 12 1 0.000751943 0.000052787 -0.000418024 13 1 -0.000690103 -0.000299471 0.000183188 14 6 -0.030207202 0.000328682 0.006273850 15 1 -0.000245683 0.000085921 -0.000520037 16 1 -0.003346911 -0.000050909 0.000805477 ------------------------------------------------------------------- Cartesian Forces: Max 0.030207202 RMS 0.008024814 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801906 -1.227953 -0.226523 2 6 0 1.410673 0.030850 0.284921 3 1 0 1.264305 -2.115889 0.185238 4 1 0 0.828386 -1.285324 -1.307190 5 1 0 1.835188 0.002009 1.272911 6 6 0 1.165530 1.196735 -0.289603 7 1 0 0.776740 1.267739 -1.284496 8 1 0 1.422284 2.129367 0.177579 9 6 0 -0.802252 -1.227730 0.226516 10 6 0 -1.410665 0.031247 -0.284921 11 1 0 -1.264900 -2.115534 -0.185254 12 1 0 -0.828749 -1.285103 1.307182 13 1 0 -1.835186 0.002532 -1.272911 14 6 0 -1.165192 1.197060 0.289610 15 1 0 -0.776383 1.267950 1.284504 16 1 0 -1.421681 2.129767 -0.177568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488878 0.000000 3 H 1.082493 2.154031 0.000000 4 H 1.082513 2.146204 1.762727 0.000000 5 H 2.197449 1.075717 2.448353 3.054144 0.000000 6 C 2.452613 1.322672 3.347941 2.703658 2.077802 7 H 2.710797 2.096387 3.721126 2.553687 3.043471 8 H 3.437988 2.101293 4.248202 3.770593 2.428146 9 C 1.666903 2.546463 2.249708 2.239319 3.092457 10 C 2.546461 2.878311 3.462183 2.791370 3.600452 11 H 2.249708 3.462184 2.556196 2.515916 4.027502 12 H 2.239320 2.791373 2.515917 3.095325 2.958782 13 H 3.092454 3.600451 4.027499 2.958778 4.466861 14 C 3.164894 2.827570 4.109620 3.561791 3.375990 15 H 3.317187 2.704219 4.101604 3.976351 2.902248 16 H 4.027532 3.555500 5.037037 4.242840 4.151919 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074236 1.815707 0.000000 9 C 3.164898 3.317189 4.027537 0.000000 10 C 2.827573 2.704220 3.555505 1.488878 0.000000 11 H 4.109623 4.101605 5.037042 1.082493 2.154031 12 H 3.561796 3.976355 4.242848 1.082513 2.146205 13 H 3.375991 2.902248 4.151922 2.197448 1.075717 14 C 2.401615 2.500781 2.752595 2.452614 1.322672 15 H 2.500782 3.001992 2.607961 2.710798 2.096388 16 H 2.752592 2.607957 2.866054 3.437988 2.101293 11 12 13 14 15 11 H 0.000000 12 H 1.762727 0.000000 13 H 2.448352 3.054144 0.000000 14 C 3.347942 2.703660 2.077801 0.000000 15 H 3.721128 2.553690 3.043471 1.070520 0.000000 16 H 4.248202 3.770595 2.428145 1.074236 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): 4.5668127 3.9531655 2.4318331 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 231.3503965656 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) = -231.657481215 A.U. after 11 cycles Convg = 0.1696D-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= 8.57D-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 7.46D-06. 24 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 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.29 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 -0.017603397 -0.000370617 0.003623226 2 6 -0.000239925 0.000349035 0.001538238 3 1 -0.000877034 0.000099051 -0.000057608 4 1 -0.000708940 0.000119419 0.000316648 5 1 0.000683987 -0.000390604 -0.000203340 6 6 0.027721649 0.000166932 -0.005603228 7 1 0.000553843 0.000202027 0.000396801 8 1 0.003578018 -0.000177324 -0.000858646 9 6 0.017603497 -0.000375292 -0.003623159 10 6 0.000240014 0.000349092 -0.001538408 11 1 0.000877080 0.000098820 0.000057618 12 1 0.000708969 0.000119254 -0.000316644 13 1 -0.000684149 -0.000390414 0.000203348 14 6 -0.027721736 0.000174776 0.005603263 15 1 -0.000553759 0.000202147 -0.000396814 16 1 -0.003578117 -0.000176300 0.000858704 ------------------------------------------------------------------- Cartesian Forces: Max 0.027721736 RMS 0.006897309 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787014 -1.227925 -0.223541 2 6 0 1.410722 0.030926 0.286282 3 1 0 1.255318 -2.115013 0.184416 4 1 0 0.820914 -1.283521 -1.304458 5 1 0 1.843306 -0.002848 1.270636 6 6 0 1.192063 1.196767 -0.294738 7 1 0 0.784091 1.270531 -1.281712 8 1 0 1.465180 2.127119 0.167835 9 6 0 -0.787361 -1.227707 0.223534 10 6 0 -1.410713 0.031323 -0.286281 11 1 0 -1.255912 -2.114660 -0.184431 12 1 0 -0.821277 -1.283301 1.304450 13 1 0 -1.843307 -0.002323 -1.270636 14 6 0 -1.191725 1.197099 0.294745 15 1 0 -0.783733 1.270743 1.281719 16 1 0 -1.464579 2.127531 -0.167823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494536 0.000000 3 H 1.082895 2.153968 0.000000 4 H 1.082876 2.146181 1.759782 0.000000 5 H 2.202075 1.075743 2.446803 3.052297 0.000000 6 C 2.459322 1.320826 3.346860 2.703537 2.076919 7 H 2.713304 2.094729 3.719341 2.554419 3.042682 8 H 3.445201 2.100244 4.247353 3.770304 2.428150 9 C 1.636622 2.533705 2.227415 2.219104 3.084982 10 C 2.533703 2.878945 3.454857 2.783103 3.607465 11 H 2.227415 3.454858 2.538174 2.501692 4.022701 12 H 2.219104 2.783106 2.501693 3.082725 2.956469 13 H 3.084979 3.607464 4.022699 2.956465 4.477631 14 C 3.172503 2.851800 4.119500 3.572344 3.406414 15 H 3.313065 2.709922 4.101847 3.973345 2.919503 16 H 4.041270 3.587383 5.051841 4.260363 4.189247 6 7 8 9 10 6 C 0.000000 7 H 1.070513 0.000000 8 H 1.074301 1.816263 0.000000 9 C 3.172507 3.313068 4.041275 0.000000 10 C 2.851803 2.709924 3.587388 1.494535 0.000000 11 H 4.119503 4.101848 5.051844 1.082895 2.153968 12 H 3.572349 3.973348 4.260370 1.082876 2.146182 13 H 3.406415 2.919504 4.189250 2.202074 1.075743 14 C 2.455594 2.528727 2.817835 2.459322 1.320826 15 H 2.528728 3.004871 2.651742 2.713305 2.094729 16 H 2.817832 2.651738 2.948925 3.445201 2.100243 11 12 13 14 15 11 H 0.000000 12 H 1.759782 0.000000 13 H 2.446802 3.052297 0.000000 14 C 3.346861 2.703539 2.076918 0.000000 15 H 3.719342 2.554421 3.042682 1.070513 0.000000 16 H 4.247353 3.770305 2.428150 1.074301 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): 4.5674043 3.9161182 2.4180844 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 231.1320087769 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) = -231.661821194 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= 7.10D-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= 2.11D-14 2.54D-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 -0.011902818 0.000412587 0.002262034 2 6 0.000379512 -0.000121674 0.001198078 3 1 -0.000644918 0.000082915 -0.000090200 4 1 -0.000565662 0.000179096 0.000197942 5 1 0.000648570 -0.000434601 -0.000206429 6 6 0.025018979 -0.000085098 -0.004780492 7 1 0.000790441 0.000282967 0.000282805 8 1 0.003568433 -0.000318812 -0.000845908 9 6 0.011903098 0.000409444 -0.002262004 10 6 -0.000379560 -0.000121468 -0.001198201 11 1 0.000644951 0.000082744 0.000090216 12 1 0.000565721 0.000178970 -0.000197939 13 1 -0.000648729 -0.000434419 0.000206435 14 6 -0.025019115 -0.000078021 0.004780528 15 1 -0.000790345 0.000283169 -0.000282812 16 1 -0.003568558 -0.000317799 0.000845947 ------------------------------------------------------------------- Cartesian Forces: Max 0.025019115 RMS 0.005820880 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82782 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775887 -1.227145 -0.221600 2 6 0 1.411625 0.030565 0.287465 3 1 0 1.248205 -2.114065 0.182864 4 1 0 0.814439 -1.280684 -1.302707 5 1 0 1.852116 -0.008761 1.268127 6 6 0 1.219601 1.196510 -0.299766 7 1 0 0.795417 1.274540 -1.279619 8 1 0 1.513443 2.123273 0.157410 9 6 0 -0.776233 -1.226930 0.221592 10 6 0 -1.411617 0.030962 -0.287465 11 1 0 -1.248799 -2.113714 -0.182878 12 1 0 -0.814801 -1.280466 1.302699 13 1 0 -1.852118 -0.008234 -1.268127 14 6 0 -1.219263 1.196849 0.299773 15 1 0 -0.795057 1.274755 1.279626 16 1 0 -1.512843 2.123698 -0.157398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498381 0.000000 3 H 1.083190 2.153389 0.000000 4 H 1.083119 2.145846 1.757725 0.000000 5 H 2.204998 1.075768 2.444342 3.050205 0.000000 6 C 2.465176 1.319523 3.345692 2.703060 2.076305 7 H 2.716287 2.093547 3.718402 2.555398 3.042118 8 H 3.451512 2.099216 4.245707 3.769280 2.427748 9 C 1.614155 2.524352 2.210623 2.203773 3.080160 10 C 2.524350 2.881187 3.449203 2.776051 3.615715 11 H 2.210623 3.449204 2.523647 2.490965 4.018945 12 H 2.203774 2.776053 2.490966 3.072876 2.954805 13 H 3.080159 3.615715 4.018943 2.954802 4.489314 14 C 3.182484 2.877836 4.130886 3.583582 3.438688 15 H 3.313767 2.720632 4.106325 3.973561 2.941950 16 H 4.058393 3.623758 5.069299 4.279929 4.231129 6 7 8 9 10 6 C 0.000000 7 H 1.070575 0.000000 8 H 1.074357 1.816855 0.000000 9 C 3.182487 3.313769 4.058398 0.000000 10 C 2.877839 2.720634 3.623762 1.498381 0.000000 11 H 4.130888 4.106327 5.069303 1.083190 2.153389 12 H 3.583586 3.973565 4.279934 1.083119 2.145846 13 H 3.438690 2.941952 4.231132 2.204997 1.075768 14 C 2.511474 2.561142 2.888980 2.465176 1.319523 15 H 2.561142 3.013195 2.703428 2.716287 2.093547 16 H 2.888978 2.703426 3.042616 3.451512 2.099216 11 12 13 14 15 11 H 0.000000 12 H 1.757725 0.000000 13 H 2.444342 3.050205 0.000000 14 C 3.345692 2.703061 2.076305 0.000000 15 H 3.718403 2.555401 3.042118 1.070575 0.000000 16 H 4.245707 3.769281 2.427748 1.074357 1.816855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705365 3.8682212 2.4010590 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 230.8176859036 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) = -231.665571083 A.U. after 11 cycles Convg = 0.1820D-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= 3.49D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 26 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= 1.90D-14 2.26D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007310038 0.000918000 0.001098706 2 6 0.001196602 -0.000344337 0.000846804 3 1 -0.000408255 0.000075126 -0.000136241 4 1 -0.000401091 0.000224900 0.000093430 5 1 0.000596827 -0.000436306 -0.000191319 6 6 0.022325354 -0.000320249 -0.003918466 7 1 0.000946595 0.000320215 0.000185355 8 1 0.003349178 -0.000440350 -0.000777570 9 6 0.007310427 0.000916093 -0.001098698 10 6 -0.001196710 -0.000343922 -0.000846890 11 1 0.000408281 0.000075017 0.000136258 12 1 0.000401167 0.000224816 -0.000093427 13 1 -0.000596974 -0.000436138 0.000191322 14 6 -0.022325539 -0.000313933 0.003918498 15 1 -0.000946496 0.000320472 -0.000185358 16 1 -0.003349329 -0.000439404 0.000777596 ------------------------------------------------------------------- Cartesian Forces: Max 0.022325539 RMS 0.004939967 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14176 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768249 -1.225727 -0.220703 2 6 0 1.413769 0.029911 0.288397 3 1 0 1.243278 -2.113022 0.180337 4 1 0 0.809295 -1.276824 -1.301999 5 1 0 1.861386 -0.015363 1.265595 6 6 0 1.247741 1.195928 -0.304497 7 1 0 0.810425 1.279406 -1.278237 8 1 0 1.564602 2.117873 0.147062 9 6 0 -0.768595 -1.225514 0.220696 10 6 0 -1.413761 0.030309 -0.288397 11 1 0 -1.243872 -2.112673 -0.180352 12 1 0 -0.809656 -1.276607 1.301992 13 1 0 -1.861391 -0.014832 -1.265595 14 6 0 -1.247404 1.196276 0.304504 15 1 0 -0.810064 1.279625 1.278245 16 1 0 -1.564004 2.118313 -0.147049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500835 0.000000 3 H 1.083411 2.152419 0.000000 4 H 1.083281 2.145299 1.756386 0.000000 5 H 2.206584 1.075791 2.441315 3.048068 0.000000 6 C 2.470091 1.318592 3.344285 2.702175 2.075807 7 H 2.719531 2.092751 3.717979 2.556340 3.041715 8 H 3.456745 2.098168 4.243210 3.767523 2.426910 9 C 1.598975 2.518608 2.199303 2.193392 3.077837 10 C 2.518606 2.885761 3.445785 2.770914 3.625405 11 H 2.199302 3.445786 2.513168 2.484398 4.016478 12 H 2.193393 2.770916 2.484399 3.066231 2.954070 13 H 3.077836 3.625405 4.016477 2.954067 4.501777 14 C 3.194495 2.905599 4.143715 3.595426 3.472225 15 H 3.318841 2.736241 4.114811 3.976860 2.968805 16 H 4.077675 3.663081 5.088439 4.300396 4.275679 6 7 8 9 10 6 C 0.000000 7 H 1.070694 0.000000 8 H 1.074377 1.817494 0.000000 9 C 3.194498 3.318844 4.077678 0.000000 10 C 2.905602 2.736243 3.663084 1.500835 0.000000 11 H 4.143717 4.114813 5.088441 1.083411 2.152419 12 H 3.595430 3.976863 4.300401 1.083281 2.145299 13 H 3.472226 2.968807 4.275682 2.206584 1.075791 14 C 2.568391 2.597429 2.963360 2.470091 1.318592 15 H 2.597429 3.026811 2.760665 2.719531 2.092751 16 H 2.963358 2.760663 3.142399 3.456745 2.098168 11 12 13 14 15 11 H 0.000000 12 H 1.756386 0.000000 13 H 2.441314 3.048068 0.000000 14 C 3.344285 2.702176 2.075807 0.000000 15 H 3.717980 2.556342 3.041715 1.070694 0.000000 16 H 4.243210 3.767524 2.426910 1.074377 1.817494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761738 3.8109862 2.3810999 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 230.4098900780 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) = -231.668830347 A.U. after 10 cycles Convg = 0.9564D-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 1.50D-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 7.78D-06. 26 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= 1.72D-14 2.03D-08. Inverted reduced A of dimension 317 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 -0.004261783 0.001199347 0.000291470 2 6 0.002009918 -0.000432061 0.000537008 3 1 -0.000235782 0.000068741 -0.000178889 4 1 -0.000275078 0.000253300 0.000020848 5 1 0.000540637 -0.000411830 -0.000164048 6 6 0.019790236 -0.000488402 -0.003115099 7 1 0.001026232 0.000318707 0.000109917 8 1 0.002999085 -0.000510954 -0.000672211 9 6 0.004262224 0.001198258 -0.000291471 10 6 -0.002010045 -0.000431434 -0.000537066 11 1 0.000235804 0.000068679 0.000178904 12 1 0.000275163 0.000253246 -0.000020846 13 1 -0.000540769 -0.000411678 0.000164050 14 6 -0.019790455 -0.000482802 0.003115124 15 1 -0.001026137 0.000318993 -0.000109919 16 1 -0.002999250 -0.000510110 0.000672228 ------------------------------------------------------------------- Cartesian Forces: Max 0.019790455 RMS 0.004269050 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45583 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763157 -1.223786 -0.220662 2 6 0 1.417323 0.029053 0.289053 3 1 0 1.240020 -2.111935 0.176775 4 1 0 0.805160 -1.272045 -1.302169 5 1 0 1.870927 -0.022373 1.263210 6 6 0 1.276119 1.195050 -0.308798 7 1 0 0.828542 1.284703 -1.277494 8 1 0 1.616338 2.111232 0.137409 9 6 0 -0.763502 -1.223574 0.220654 10 6 0 -1.417315 0.029452 -0.289052 11 1 0 -1.240614 -2.111586 -0.176789 12 1 0 -0.805519 -1.271829 1.302161 13 1 0 -1.870934 -0.021840 -1.263210 14 6 0 -1.275782 1.195406 0.308805 15 1 0 -0.828180 1.284928 1.277502 16 1 0 -1.615742 2.111686 -0.137396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502447 0.000000 3 H 1.083588 2.151249 0.000000 4 H 1.083398 2.144664 1.755504 0.000000 5 H 2.207356 1.075818 2.438166 3.046097 0.000000 6 C 2.474199 1.317920 3.342639 2.700952 2.075361 7 H 2.722809 2.092221 3.717710 2.556975 3.041413 8 H 3.460993 2.097158 4.240083 3.765230 2.425801 9 C 1.589166 2.515899 2.192080 2.186787 3.077340 10 C 2.515898 2.892987 3.444411 2.767615 3.636583 11 H 2.192080 3.444412 2.505704 2.481229 4.014984 12 H 2.186788 2.767617 2.481230 3.062159 2.953983 13 H 3.077339 3.636583 4.014983 2.953982 4.514899 14 C 3.207818 2.934890 4.157547 3.607474 3.506515 15 H 3.327235 2.756181 4.126467 3.982538 2.999069 16 H 4.097740 3.703876 5.108137 4.320544 4.321199 6 7 8 9 10 6 C 0.000000 7 H 1.070857 0.000000 8 H 1.074355 1.818164 0.000000 9 C 3.207820 3.327237 4.097743 0.000000 10 C 2.934892 2.756184 3.703879 1.502447 0.000000 11 H 4.157549 4.126469 5.108139 1.083588 2.151249 12 H 3.607477 3.982541 4.320548 1.083398 2.144665 13 H 3.506517 2.999071 4.321202 2.207356 1.075818 14 C 2.625572 2.636759 3.038498 2.474199 1.317920 15 H 2.636759 3.045117 2.821038 2.722809 2.092221 16 H 3.038496 2.821037 3.243741 3.460993 2.097158 11 12 13 14 15 11 H 0.000000 12 H 1.755504 0.000000 13 H 2.438166 3.046097 0.000000 14 C 3.342639 2.700953 2.075361 0.000000 15 H 3.717711 2.556976 3.041413 1.070857 0.000000 16 H 4.240083 3.765231 2.425801 1.074355 1.818164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841002 3.7472589 2.3589788 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 229.9307162364 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) = -231.671687190 A.U. after 10 cycles Convg = 0.8832D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.85D-08. Inverted reduced A of dimension 316 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 -0.002523002 0.001348445 -0.000197807 2 6 0.002640245 -0.000470802 0.000293584 3 1 -0.000140801 0.000061090 -0.000210645 4 1 -0.000203075 0.000267083 -0.000022111 5 1 0.000485272 -0.000378689 -0.000133785 6 6 0.017478246 -0.000596249 -0.002423513 7 1 0.001044658 0.000292990 0.000057634 8 1 0.002605885 -0.000526968 -0.000552184 9 6 0.002523464 0.001347816 0.000197802 10 6 -0.002640377 -0.000470010 -0.000293623 11 1 0.000140820 0.000061054 0.000210658 12 1 0.000203162 0.000267044 0.000022112 13 1 -0.000485389 -0.000378552 0.000133786 14 6 -0.017478485 -0.000591301 0.002423532 15 1 -0.001044572 0.000293285 -0.000057635 16 1 -0.002606050 -0.000526236 0.000552194 ------------------------------------------------------------------- Cartesian Forces: Max 0.017478485 RMS 0.003743622 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77003 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759618 -1.221383 -0.221275 2 6 0 1.422224 0.028016 0.289446 3 1 0 1.237649 -2.110863 0.172185 4 1 0 0.801453 -1.266434 -1.303020 5 1 0 1.880593 -0.029687 1.261055 6 6 0 1.304531 1.193909 -0.312616 7 1 0 0.849171 1.290109 -1.277266 8 1 0 1.667211 2.103709 0.128811 9 6 0 -0.759962 -1.221171 0.221268 10 6 0 -1.422216 0.028417 -0.289446 11 1 0 -1.238242 -2.110515 -0.172199 12 1 0 -0.801810 -1.266218 1.303012 13 1 0 -1.880602 -0.029151 -1.261055 14 6 0 -1.304194 1.194273 0.312623 15 1 0 -0.848808 1.290339 1.277273 16 1 0 -1.666618 2.104178 -0.128798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503622 0.000000 3 H 1.083744 2.150029 0.000000 4 H 1.083491 2.144040 1.754867 0.000000 5 H 2.207720 1.075852 2.435223 3.044432 0.000000 6 C 2.477681 1.317435 3.340812 2.699495 2.074964 7 H 2.725936 2.091854 3.717316 2.557118 3.041179 8 H 3.464466 2.096265 4.236629 3.762651 2.424642 9 C 1.582708 2.515363 2.187329 2.182549 3.077876 10 C 2.515362 2.902750 3.444489 2.765625 3.649107 11 H 2.187329 3.444490 2.499727 2.480239 4.013876 12 H 2.182549 2.765626 2.480239 3.059715 2.953990 13 H 3.077876 3.649107 4.013875 2.953989 4.528536 14 C 3.221763 2.965476 4.171883 3.619272 3.541253 15 H 3.337877 2.779720 4.140374 3.989782 3.031891 16 H 4.117587 3.745173 5.127566 4.339493 4.366667 6 7 8 9 10 6 C 0.000000 7 H 1.071054 0.000000 8 H 1.074306 1.818842 0.000000 9 C 3.221765 3.337880 4.117590 0.000000 10 C 2.965478 2.779723 3.745176 1.503622 0.000000 11 H 4.171885 4.140376 5.127568 1.083744 2.150029 12 H 3.619275 3.989785 4.339496 1.083491 2.144040 13 H 3.541255 3.031893 4.366670 2.207720 1.075852 14 C 2.682605 2.678416 3.112894 2.477681 1.317435 15 H 2.678416 3.067377 2.882861 2.725936 2.091854 16 H 3.112893 2.882860 3.343767 3.464466 2.096265 11 12 13 14 15 11 H 0.000000 12 H 1.754867 0.000000 13 H 2.435223 3.044432 0.000000 14 C 3.340812 2.699496 2.074964 0.000000 15 H 3.717316 2.557119 3.041179 1.071054 0.000000 16 H 4.236630 3.762652 2.424642 1.074306 1.818842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941448 3.6797799 2.3355053 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 229.4074289696 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) = -231.674202733 A.U. after 10 cycles Convg = 0.8196D-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= 9.00D-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 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 7.49D-06. 25 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= 1.43D-14 1.81D-08. Inverted reduced A of dimension 316 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 -0.001608370 0.001429808 -0.000488599 2 6 0.003012571 -0.000497730 0.000115905 3 1 -0.000099285 0.000053355 -0.000233038 4 1 -0.000171186 0.000272387 -0.000046502 5 1 0.000430424 -0.000346736 -0.000106523 6 6 0.015397787 -0.000664997 -0.001852451 7 1 0.001021301 0.000257578 0.000024542 8 1 0.002228604 -0.000506581 -0.000435743 9 6 0.001608838 0.001429416 0.000488595 10 6 -0.003012706 -0.000496842 -0.000115931 11 1 0.000099301 0.000053330 0.000233047 12 1 0.000171272 0.000272352 0.000046503 13 1 -0.000430527 -0.000346615 0.000106523 14 6 -0.015398036 -0.000660637 0.001852465 15 1 -0.001021227 0.000257868 -0.000024542 16 1 -0.002228760 -0.000505956 0.000435749 ------------------------------------------------------------------- Cartesian Forces: Max 0.015398036 RMS 0.003305212 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08431 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756929 -1.218536 -0.222433 2 6 0 1.428264 0.026794 0.289608 3 1 0 1.235580 -2.109835 0.166534 4 1 0 0.797673 -1.259998 -1.304443 5 1 0 1.890227 -0.037315 1.259157 6 6 0 1.332883 1.192528 -0.315940 7 1 0 0.871833 1.295446 -1.277430 8 1 0 1.716576 2.095571 0.121430 9 6 0 -0.757272 -1.218326 0.222426 10 6 0 -1.428257 0.027196 -0.289607 11 1 0 -1.236173 -2.109487 -0.166548 12 1 0 -0.798028 -1.259783 1.304435 13 1 0 -1.890238 -0.036776 -1.259157 14 6 0 -1.332547 1.192900 0.315948 15 1 0 -0.871468 1.295682 1.277438 16 1 0 -1.715985 2.096054 -0.121417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504568 0.000000 3 H 1.083889 2.148827 0.000000 4 H 1.083571 2.143473 1.754354 0.000000 5 H 2.207886 1.075893 2.432638 3.043136 0.000000 6 C 2.480665 1.317089 3.338840 2.697864 2.074627 7 H 2.728796 2.091579 3.716622 2.556662 3.040995 8 H 3.467344 2.095530 4.233064 3.759966 2.423588 9 C 1.578196 2.516228 2.183889 2.179660 3.078774 10 C 2.516228 2.914654 3.445431 2.764331 3.662673 11 H 2.183889 3.445432 2.494094 2.480517 4.012594 12 H 2.179661 2.764333 2.480518 3.058188 2.953506 13 H 3.078774 3.662673 4.012594 2.953505 4.542447 14 C 3.235860 2.997095 4.186366 3.630457 3.576220 15 H 3.350013 2.806181 4.155875 3.997955 3.066622 16 H 4.136668 3.786434 5.146276 4.356732 4.411577 6 7 8 9 10 6 C 0.000000 7 H 1.071271 0.000000 8 H 1.074244 1.819506 0.000000 9 C 3.235862 3.350015 4.136670 0.000000 10 C 2.997097 2.806184 3.786437 1.504568 0.000000 11 H 4.186367 4.155877 5.146277 1.083889 2.148827 12 H 3.630459 3.997957 4.356735 1.083571 2.143473 13 H 3.576221 3.066625 4.411580 2.207886 1.075893 14 C 2.739307 2.721886 3.185876 2.480665 1.317089 15 H 2.721885 3.092968 2.945190 2.728796 2.091579 16 H 3.185875 2.945190 3.441141 3.467344 2.095530 11 12 13 14 15 11 H 0.000000 12 H 1.754354 0.000000 13 H 2.432638 3.043136 0.000000 14 C 3.338840 2.697865 2.074627 0.000000 15 H 3.716622 2.556663 3.040995 1.071271 0.000000 16 H 4.233064 3.759966 2.423588 1.074244 1.819506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062251 3.6105961 2.3113342 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 228.8628451031 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) = -231.676420523 A.U. after 10 cycles Convg = 0.7656D-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= 3.01D-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= 3.42D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.93D-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 -0.001129888 0.001468445 -0.000678761 2 6 0.003141014 -0.000518781 -0.000008544 3 1 -0.000083546 0.000047192 -0.000250396 4 1 -0.000161249 0.000274198 -0.000061298 5 1 0.000374406 -0.000318275 -0.000083732 6 6 0.013537043 -0.000707654 -0.001389792 7 1 0.000973338 0.000221576 0.000004734 8 1 0.001893019 -0.000469368 -0.000332485 9 6 0.001130353 0.001468171 0.000678759 10 6 -0.003141152 -0.000517864 0.000008528 11 1 0.000083560 0.000047171 0.000250402 12 1 0.000161334 0.000274162 0.000061299 13 1 -0.000374500 -0.000318170 0.000083732 14 6 -0.013537295 -0.000703820 0.001389800 15 1 -0.000973276 0.000221853 -0.000004734 16 1 -0.001893163 -0.000468838 0.000332489 ------------------------------------------------------------------- Cartesian Forces: Max 0.013537295 RMS 0.002922968 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.39862 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754681 -1.215259 -0.224111 2 6 0 1.435179 0.025375 0.289569 3 1 0 1.233524 -2.108849 0.159716 4 1 0 0.793471 -1.252676 -1.306413 5 1 0 1.899613 -0.045288 1.257532 6 6 0 1.361131 1.190922 -0.318783 7 1 0 0.896197 1.300645 -1.277903 8 1 0 1.764240 2.086974 0.115329 9 6 0 -0.755023 -1.215049 0.224104 10 6 0 -1.435172 0.025779 -0.289569 11 1 0 -1.234116 -2.108502 -0.159729 12 1 0 -0.793824 -1.252462 1.306405 13 1 0 -1.899627 -0.044747 -1.257532 14 6 0 -1.360796 1.191302 0.318791 15 1 0 -0.895830 1.300888 1.277910 16 1 0 -1.763652 2.087471 -0.115316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505363 0.000000 3 H 1.084027 2.147658 0.000000 4 H 1.083643 2.142980 1.753913 0.000000 5 H 2.207933 1.075939 2.430465 3.042228 0.000000 6 C 2.483234 1.316843 3.336724 2.696075 2.074355 7 H 2.731351 2.091359 3.715532 2.555546 3.040857 8 H 3.469752 2.094954 4.229487 3.757261 2.422705 9 C 1.574835 2.517920 2.181133 2.177552 3.079515 10 C 2.517920 2.928193 3.446800 2.763200 3.676869 11 H 2.181133 3.446800 2.488231 2.481619 4.010703 12 H 2.177552 2.763201 2.481619 3.057176 2.951993 13 H 3.079515 3.676869 4.010703 2.951993 4.556290 14 C 3.249850 3.029474 4.200808 3.640767 3.611185 15 H 3.363221 2.835023 4.172627 4.006639 3.102759 16 H 4.154740 3.827361 5.164088 4.371976 4.455658 6 7 8 9 10 6 C 0.000000 7 H 1.071500 0.000000 8 H 1.074179 1.820139 0.000000 9 C 3.249851 3.363223 4.154742 0.000000 10 C 3.029476 2.835025 3.827363 1.505363 0.000000 11 H 4.200810 4.172628 5.164089 1.084027 2.147659 12 H 3.640769 4.006641 4.371978 1.083643 2.142980 13 H 3.611187 3.102761 4.455660 2.207933 1.075939 14 C 2.795601 2.766840 3.257219 2.483234 1.316843 15 H 2.766839 3.121465 3.007574 2.731350 2.091359 16 H 3.257218 3.007574 3.535424 3.469751 2.094954 11 12 13 14 15 11 H 0.000000 12 H 1.753913 0.000000 13 H 2.430464 3.042228 0.000000 14 C 3.336725 2.696076 2.074355 0.000000 15 H 3.715533 2.555546 3.040857 1.071500 0.000000 16 H 4.229487 3.757261 2.422705 1.074179 1.820139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202724 3.5411030 2.2869424 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 228.3130248420 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) = -231.678375456 A.U. after 10 cycles Convg = 0.7208D-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 9.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 3.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.84D-08. Inverted reduced A of dimension 315 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 -0.000866641 0.001470284 -0.000820453 2 6 0.003080083 -0.000530109 -0.000094443 3 1 -0.000076761 0.000043147 -0.000265535 4 1 -0.000161265 0.000274706 -0.000070981 5 1 0.000316616 -0.000292353 -0.000064707 6 6 0.011880130 -0.000729795 -0.001018779 7 1 0.000913348 0.000188932 -0.000006850 8 1 0.001604218 -0.000427205 -0.000244988 9 6 0.000867095 0.001470072 0.000820453 10 6 -0.003080223 -0.000529215 0.000094432 11 1 0.000076774 0.000043127 0.000265539 12 1 0.000161348 0.000274667 0.000070981 13 1 -0.000316700 -0.000292264 0.000064707 14 6 -0.011880379 -0.000726431 0.001018783 15 1 -0.000913296 0.000189192 0.000006850 16 1 -0.001604347 -0.000426756 0.000244991 ------------------------------------------------------------------- Cartesian Forces: Max 0.011880379 RMS 0.002583054 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71296 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752646 -1.211573 -0.226337 2 6 0 1.442697 0.023755 0.289352 3 1 0 1.231391 -2.107894 0.151574 4 1 0 0.788611 -1.244378 -1.308953 5 1 0 1.908486 -0.053623 1.256206 6 6 0 1.389250 1.189101 -0.321164 7 1 0 0.922067 1.305696 -1.278639 8 1 0 1.810207 2.078006 0.110536 9 6 0 -0.752987 -1.211363 0.226330 10 6 0 -1.442691 0.024162 -0.289352 11 1 0 -1.231983 -2.107548 -0.151587 12 1 0 -0.788961 -1.244165 1.308946 13 1 0 -1.908502 -0.053080 -1.256206 14 6 0 -1.388915 1.189489 0.321171 15 1 0 -0.921699 1.305946 1.278646 16 1 0 -1.809622 2.078515 -0.110523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506035 0.000000 3 H 1.084161 2.146524 0.000000 4 H 1.083710 2.142562 1.753526 0.000000 5 H 2.207882 1.075989 2.428724 3.041720 0.000000 6 C 2.485455 1.316669 3.334453 2.694126 2.074142 7 H 2.733621 2.091177 3.713999 2.553743 3.040758 8 H 3.471779 2.094513 4.225929 3.754577 2.421996 9 C 1.572209 2.520024 2.178787 2.175938 3.079682 10 C 2.520023 2.942850 3.448303 2.761791 3.691231 11 H 2.178787 3.448304 2.481959 2.483417 4.007871 12 H 2.175939 2.761791 2.483417 3.056489 2.948964 13 H 3.079682 3.691231 4.007871 2.948964 4.569640 14 C 3.263609 3.062348 4.215151 3.650018 3.645884 15 H 3.377323 2.865848 4.190513 4.015593 3.139885 16 H 4.171728 3.867754 5.180973 4.385051 4.498699 6 7 8 9 10 6 C 0.000000 7 H 1.071733 0.000000 8 H 1.074115 1.820731 0.000000 9 C 3.263611 3.377325 4.171729 0.000000 10 C 3.062349 2.865850 3.867756 1.506035 0.000000 11 H 4.215153 4.190514 5.180975 1.084161 2.146524 12 H 3.650020 4.015595 4.385053 1.083710 2.142562 13 H 3.645886 3.139887 4.498701 2.207882 1.075989 14 C 2.851455 2.813100 3.326893 2.485455 1.316669 15 H 2.813100 3.152646 3.069832 2.733620 2.091177 16 H 3.326892 3.069832 3.626573 3.471779 2.094513 11 12 13 14 15 11 H 0.000000 12 H 1.753526 0.000000 13 H 2.428724 3.041720 0.000000 14 C 3.334453 2.694126 2.074142 0.000000 15 H 3.713999 2.553744 3.040758 1.071733 0.000000 16 H 4.225930 3.754577 2.421996 1.074115 1.820731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361788 3.4722442 2.2626666 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 227.7684835346 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) = -231.680097576 A.U. after 10 cycles Convg = 0.6685D-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= 8.67D-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 8.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.56D-06. 25 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= 1.15D-14 1.83D-08. Inverted reduced A of dimension 316 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 -0.000711842 0.001438959 -0.000933799 2 6 0.002890136 -0.000528535 -0.000154402 3 1 -0.000071988 0.000041103 -0.000278995 4 1 -0.000164969 0.000274083 -0.000077001 5 1 0.000257896 -0.000267662 -0.000048595 6 6 0.010410379 -0.000735169 -0.000723840 7 1 0.000849384 0.000160532 -0.000013574 8 1 0.001358559 -0.000385429 -0.000172387 9 6 0.000712278 0.001438780 0.000933800 10 6 -0.002890275 -0.000527700 0.000154395 11 1 0.000072000 0.000041084 0.000278997 12 1 0.000165050 0.000274041 0.000077002 13 1 -0.000257973 -0.000267590 0.000048594 14 6 -0.010410622 -0.000732222 0.000723842 15 1 -0.000849340 0.000160774 0.000013575 16 1 -0.001358674 -0.000385050 0.000172388 ------------------------------------------------------------------- Cartesian Forces: Max 0.010410622 RMS 0.002278989 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.02730 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750688 -1.207508 -0.229155 2 6 0 1.450570 0.021941 0.288971 3 1 0 1.229186 -2.106958 0.141949 4 1 0 0.782925 -1.235018 -1.312099 5 1 0 1.916549 -0.062306 1.255217 6 6 0 1.417224 1.187076 -0.323105 7 1 0 0.949343 1.310608 -1.279629 8 1 0 1.854536 2.068720 0.107073 9 6 0 -0.751027 -1.207299 0.229147 10 6 0 -1.450564 0.022350 -0.288971 11 1 0 -1.229778 -2.106612 -0.141962 12 1 0 -0.783272 -1.234807 1.312092 13 1 0 -1.916567 -0.061760 -1.255217 14 6 0 -1.416889 1.187472 0.323113 15 1 0 -0.948973 1.310867 1.279637 16 1 0 -1.853954 2.069242 -0.107060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506598 0.000000 3 H 1.084291 2.145423 0.000000 4 H 1.083774 2.142224 1.753193 0.000000 5 H 2.207732 1.076041 2.427434 3.041623 0.000000 6 C 2.487395 1.316545 3.332011 2.692022 2.073978 7 H 2.735667 2.091028 3.712002 2.551267 3.040695 8 H 3.473500 2.094177 4.222389 3.751944 2.421436 9 C 1.570092 2.522230 2.176748 2.174676 3.078927 10 C 2.522229 2.958141 3.449740 2.759753 3.705285 11 H 2.176748 3.449740 2.475299 2.485934 4.003832 12 H 2.174677 2.759754 2.485934 3.056035 2.943981 13 H 3.078927 3.705285 4.003832 2.943981 4.582037 14 C 3.277090 3.095473 4.229398 3.658081 3.680024 15 H 3.392272 2.898371 4.209541 4.024686 3.177643 16 H 4.187619 3.907449 5.196960 4.395836 4.540482 6 7 8 9 10 6 C 0.000000 7 H 1.071966 0.000000 8 H 1.074053 1.821277 0.000000 9 C 3.277091 3.392274 4.187620 0.000000 10 C 3.095474 2.898373 3.907450 1.506598 0.000000 11 H 4.229399 4.209543 5.196961 1.084291 2.145423 12 H 3.658083 4.024687 4.395838 1.083774 2.142224 13 H 3.680025 3.177646 4.540484 2.207732 1.076041 14 C 2.906853 2.860594 3.394922 2.487394 1.316545 15 H 2.860593 3.186447 3.131918 2.735667 2.091028 16 H 3.394921 3.131918 3.714666 3.473500 2.094177 11 12 13 14 15 11 H 0.000000 12 H 1.753193 0.000000 13 H 2.427434 3.041623 0.000000 14 C 3.332011 2.692022 2.073978 0.000000 15 H 3.712002 2.551267 3.040695 1.071966 0.000000 16 H 4.222389 3.751944 2.421436 1.074053 1.821277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537989 3.4046769 2.2387499 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 227.2361419724 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) = -231.681613553 A.U. after 10 cycles Convg = 0.6464D-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= 7.11D-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 6.17D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.89D-08. Inverted reduced A of dimension 315 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 -0.000615547 0.001380651 -0.001023227 2 6 0.002622960 -0.000513552 -0.000197462 3 1 -0.000067443 0.000040874 -0.000289939 4 1 -0.000169133 0.000271713 -0.000079435 5 1 0.000200080 -0.000243401 -0.000035095 6 6 0.009110683 -0.000727980 -0.000492003 7 1 0.000785942 0.000135913 -0.000017255 8 1 0.001150238 -0.000346075 -0.000112942 9 6 0.000615960 0.001380492 0.001023230 10 6 -0.002623095 -0.000512797 0.000197457 11 1 0.000067455 0.000040855 0.000289940 12 1 0.000169212 0.000271669 0.000079436 13 1 -0.000200149 -0.000243344 0.000035094 14 6 -0.009110917 -0.000725403 0.000492003 15 1 -0.000785905 0.000136137 0.000017255 16 1 -0.001150340 -0.000345753 0.000112942 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110917 RMS 0.002007104 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.34164 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748716 -1.203103 -0.232603 2 6 0 1.458575 0.019947 0.288431 3 1 0 1.226940 -2.106022 0.130715 4 1 0 0.776298 -1.224538 -1.315874 5 1 0 1.923515 -0.071293 1.254605 6 6 0 1.445037 1.184858 -0.324635 7 1 0 0.977979 1.315389 -1.280887 8 1 0 1.897290 2.059151 0.104950 9 6 0 -0.749054 -1.202894 0.232595 10 6 0 -1.458570 0.020358 -0.288431 11 1 0 -1.227531 -2.105677 -0.130729 12 1 0 -0.776643 -1.224329 1.315866 13 1 0 -1.923536 -0.070746 -1.254605 14 6 0 -1.444704 1.185262 0.324642 15 1 0 -0.977608 1.315656 1.280895 16 1 0 -1.896710 2.059685 -0.104937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507059 0.000000 3 H 1.084417 2.144358 0.000000 4 H 1.083834 2.141971 1.752915 0.000000 5 H 2.207471 1.076097 2.426616 3.041946 0.000000 6 C 2.489114 1.316454 3.329384 2.689787 2.073850 7 H 2.737565 2.090910 3.709536 2.548162 3.040665 8 H 3.474977 2.093917 4.218850 3.749397 2.420989 9 C 1.568351 2.524299 2.174988 2.173689 3.076954 10 C 2.524299 2.973636 3.450962 2.756817 3.718583 11 H 2.174987 3.450962 2.468356 2.489238 3.998369 12 H 2.173689 2.756818 2.489238 3.055762 2.936681 13 H 3.076955 3.718583 3.998369 2.936681 4.593031 14 C 3.290273 3.128626 4.243564 3.664871 3.713308 15 H 3.408081 2.932378 4.229755 4.033854 3.215717 16 H 4.202423 3.946291 5.212085 4.404255 4.580780 6 7 8 9 10 6 C 0.000000 7 H 1.072194 0.000000 8 H 1.073994 1.821773 0.000000 9 C 3.290274 3.408082 4.202424 0.000000 10 C 3.128627 2.932379 3.946292 1.507059 0.000000 11 H 4.243565 4.229756 5.212086 1.084417 2.144358 12 H 3.664872 4.033856 4.404256 1.083834 2.141971 13 H 3.713310 3.215719 4.580781 2.207472 1.076097 14 C 2.961784 2.909304 3.461339 2.489114 1.316454 15 H 2.909303 3.222895 3.193849 2.737565 2.090910 16 H 3.461339 3.193849 3.799802 3.474977 2.093917 11 12 13 14 15 11 H 0.000000 12 H 1.752915 0.000000 13 H 2.426616 3.041946 0.000000 14 C 3.329385 2.689788 2.073850 0.000000 15 H 3.709536 2.548163 3.040665 1.072194 0.000000 16 H 4.218850 3.749397 2.420989 1.073994 1.821773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729770 3.3388682 2.2153736 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 226.7207866426 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) = -231.682947343 A.U. after 10 cycles Convg = 0.6128D-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. 23 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= 1.07D-14 1.89D-08. Inverted reduced A of dimension 314 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 -0.000552338 0.001302905 -0.001087089 2 6 0.002318898 -0.000486278 -0.000229021 3 1 -0.000063206 0.000042337 -0.000297091 4 1 -0.000171855 0.000266913 -0.000077976 5 1 0.000145402 -0.000219233 -0.000024380 6 6 0.007964035 -0.000712557 -0.000312952 7 1 0.000725063 0.000114213 -0.000018636 8 1 0.000973737 -0.000309912 -0.000065177 9 6 0.000552722 0.001302758 0.001087093 10 6 -0.002319026 -0.000485612 0.000229017 11 1 0.000063218 0.000042319 0.000297092 12 1 0.000171932 0.000266867 0.000077978 13 1 -0.000145463 -0.000219192 0.000024379 14 6 -0.007964259 -0.000710305 0.000312951 15 1 -0.000725033 0.000114419 0.000018637 16 1 -0.000973828 -0.000309640 0.000065176 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964259 RMS 0.001764707 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.65598 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746669 -1.198393 -0.236698 2 6 0 1.466527 0.017793 0.287733 3 1 0 1.224680 -2.105062 0.117817 4 1 0 0.768671 -1.212923 -1.320269 5 1 0 1.929141 -0.080518 1.254395 6 6 0 1.472674 1.182451 -0.325786 7 1 0 1.007946 1.320029 -1.282433 8 1 0 1.938533 2.049326 0.104154 9 6 0 -0.747005 -1.198185 0.236690 10 6 0 -1.466523 0.018206 -0.287733 11 1 0 -1.225272 -2.104717 -0.117831 12 1 0 -0.769012 -1.212716 1.320262 13 1 0 -1.929164 -0.079969 -1.254395 14 6 0 -1.472341 1.182863 0.325793 15 1 0 -1.007574 1.320304 1.282441 16 1 0 -1.937956 2.049871 -0.104142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 H 1.084539 2.143332 0.000000 4 H 1.083892 2.141807 1.752698 0.000000 5 H 2.207089 1.076155 2.426283 3.042684 0.000000 6 C 2.490670 1.316386 3.326564 2.687459 2.073746 7 H 2.739394 2.090823 3.706606 2.544510 3.040662 8 H 3.476262 2.093709 4.215295 3.746976 2.420615 9 C 1.566895 2.526051 2.173500 2.172928 3.073542 10 C 2.526051 2.988970 3.451856 2.752799 3.730742 11 H 2.173500 3.451857 2.461259 2.493384 3.991328 12 H 2.172928 2.752799 2.493384 3.055629 2.926814 13 H 3.073542 3.730742 3.991329 2.926814 4.602232 14 C 3.303147 3.161611 4.257655 3.670347 3.745465 15 H 3.424761 2.967685 4.251169 4.043066 3.253826 16 H 4.216160 3.984146 5.226376 4.410286 4.619374 6 7 8 9 10 6 C 0.000000 7 H 1.072415 0.000000 8 H 1.073939 1.822221 0.000000 9 C 3.303148 3.424762 4.216160 0.000000 10 C 3.161612 2.967687 3.984147 1.507426 0.000000 11 H 4.257656 4.251170 5.226377 1.084539 2.143332 12 H 3.670348 4.043068 4.410287 1.083892 2.141807 13 H 3.745467 3.253828 4.619376 2.207089 1.076155 14 C 3.016235 2.959228 3.526180 2.490670 1.316386 15 H 2.959227 3.262039 3.255668 2.739394 2.090823 16 H 3.526180 3.255669 3.882082 3.476262 2.093709 11 12 13 14 15 11 H 0.000000 12 H 1.752698 0.000000 13 H 2.426283 3.042684 0.000000 14 C 3.326564 2.687459 2.073746 0.000000 15 H 3.706606 2.544511 3.040662 1.072415 0.000000 16 H 4.215295 3.746976 2.420615 1.073939 1.822221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935734 3.2751389 2.1926713 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 226.2258009845 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) = -231.684120440 A.U. after 10 cycles Convg = 0.5595D-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= 8.41D-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. 22 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= 1.03D-14 1.83D-08. Inverted reduced A of dimension 313 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 -0.000507386 0.001212776 -0.001122105 2 6 0.002007945 -0.000448366 -0.000251673 3 1 -0.000059727 0.000045325 -0.000299232 4 1 -0.000171862 0.000259152 -0.000072443 5 1 0.000096019 -0.000195099 -0.000016783 6 6 0.006954085 -0.000692514 -0.000178596 7 1 0.000667288 0.000094606 -0.000017911 8 1 0.000824334 -0.000277272 -0.000028078 9 6 0.000507740 0.001212638 0.001122110 10 6 -0.002008063 -0.000447792 0.000251669 11 1 0.000059740 0.000045308 0.000299233 12 1 0.000171936 0.000259105 0.000072444 13 1 -0.000096073 -0.000195071 0.000016781 14 6 -0.006954298 -0.000690550 0.000178595 15 1 -0.000667263 0.000094795 0.000017912 16 1 -0.000824415 -0.000277042 0.000028077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954298 RMS 0.001549340 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.97032 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744506 -1.193415 -0.241423 2 6 0 1.474281 0.015509 0.286878 3 1 0 1.222419 -2.104047 0.103290 4 1 0 0.760048 -1.200209 -1.325237 5 1 0 1.933263 -0.089890 1.254592 6 6 0 1.500119 1.179855 -0.326602 7 1 0 1.039196 1.324496 -1.284285 8 1 0 1.978340 2.039263 0.104625 9 6 0 -0.744842 -1.193207 0.241416 10 6 0 -1.474277 0.015925 -0.286878 11 1 0 -1.223010 -2.103703 -0.103303 12 1 0 -0.760385 -1.200005 1.325230 13 1 0 -1.933289 -0.089339 -1.254592 14 6 0 -1.499787 1.180274 0.326609 15 1 0 -1.038822 1.324780 1.284293 16 1 0 -1.977766 2.039819 -0.104613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507704 0.000000 3 H 1.084656 2.142348 0.000000 4 H 1.083947 2.141732 1.752540 0.000000 5 H 2.206575 1.076218 2.426442 3.043807 0.000000 6 C 2.492110 1.316330 3.323542 2.685085 2.073654 7 H 2.741218 2.090765 3.703220 2.540421 3.040681 8 H 3.477398 2.093530 4.211702 3.744719 2.420278 9 C 1.565660 2.527364 2.172285 2.172359 3.068563 10 C 2.527363 3.003862 3.452344 2.747613 3.741477 11 H 2.172285 3.452344 2.454141 2.498388 3.982635 12 H 2.172359 2.747614 2.498388 3.055600 2.914290 13 H 3.068564 3.741478 3.982635 2.914290 4.609364 14 C 3.315706 3.194265 4.271655 3.674527 3.776281 15 H 3.442292 3.004116 4.273738 4.052302 3.291727 16 H 4.228863 4.020911 5.239851 4.413993 4.656098 6 7 8 9 10 6 C 0.000000 7 H 1.072627 0.000000 8 H 1.073888 1.822623 0.000000 9 C 3.315707 3.442293 4.228864 0.000000 10 C 3.194266 3.004117 4.020911 1.507704 0.000000 11 H 4.271656 4.273738 5.239851 1.084656 2.142348 12 H 3.674528 4.052303 4.413994 1.083947 2.141732 13 H 3.776283 3.291729 4.656099 2.206575 1.076218 14 C 3.070198 3.010351 3.589499 2.492110 1.316330 15 H 3.010350 3.303900 3.317434 2.741218 2.090765 16 H 3.589499 3.317435 3.961635 3.477398 2.093530 11 12 13 14 15 11 H 0.000000 12 H 1.752540 0.000000 13 H 2.426442 3.043807 0.000000 14 C 3.323542 2.685086 2.073654 0.000000 15 H 3.703220 2.540421 3.040681 1.072627 0.000000 16 H 4.211702 3.744720 2.420278 1.073888 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): 4.7154817 3.2136749 2.1707295 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 225.7533506116 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) = -231.685151884 A.U. after 10 cycles Convg = 0.4787D-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= 6.19D-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 4.91D-06. 22 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= 9.95D-15 1.76D-08. Inverted reduced A of dimension 313 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 -0.000471066 0.001115951 -0.001125444 2 6 0.001711341 -0.000401540 -0.000266333 3 1 -0.000057288 0.000049512 -0.000295399 4 1 -0.000168304 0.000248084 -0.000063045 5 1 0.000053669 -0.000171075 -0.000012484 6 6 0.006065354 -0.000670347 -0.000082455 7 1 0.000612357 0.000076469 -0.000015171 8 1 0.000698002 -0.000248250 -0.000000878 9 6 0.000471388 0.001115820 0.001125450 10 6 -0.001711447 -0.000401052 0.000266329 11 1 0.000057302 0.000049495 0.000295400 12 1 0.000168375 0.000248038 0.000063047 13 1 -0.000053716 -0.000171060 0.000012482 14 6 -0.006065556 -0.000668635 0.000082453 15 1 -0.000612337 0.000076643 0.000015172 16 1 -0.000698074 -0.000248054 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065556 RMS 0.001358439 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28466 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742210 -1.188200 -0.246719 2 6 0 1.481739 0.013135 0.285871 3 1 0 1.220149 -2.102934 0.087277 4 1 0 0.750508 -1.186490 -1.330684 5 1 0 1.935822 -0.099298 1.255177 6 6 0 1.527364 1.177062 -0.327141 7 1 0 1.071654 1.328734 -1.286454 8 1 0 2.016814 2.028974 0.106240 9 6 0 -0.742544 -1.187993 0.246712 10 6 0 -1.481736 0.013553 -0.285871 11 1 0 -1.220739 -2.102591 -0.087290 12 1 0 -0.750842 -1.186288 1.330677 13 1 0 -1.935851 -0.098747 -1.255177 14 6 0 -1.527032 1.177489 0.327148 15 1 0 -1.071279 1.329027 1.286462 16 1 0 -2.016243 2.029541 -0.106228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507899 0.000000 3 H 1.084766 2.141406 0.000000 4 H 1.083998 2.141740 1.752440 0.000000 5 H 2.205926 1.076284 2.427084 3.045264 0.000000 6 C 2.493471 1.316279 3.320316 2.682719 2.073563 7 H 2.743089 2.090736 3.699396 2.536028 3.040716 8 H 3.478419 2.093365 4.208052 3.742658 2.419950 9 C 1.564598 2.528176 2.171335 2.171954 3.062009 10 C 2.528176 3.018124 3.452381 2.741286 3.750635 11 H 2.171335 3.452381 2.447122 2.504214 3.972314 12 H 2.171954 2.741286 2.504214 3.055634 2.899209 13 H 3.062010 3.750636 3.972314 2.899209 4.614296 14 C 3.327952 3.226473 4.285524 3.677499 3.805625 15 H 3.460609 3.041489 4.297330 4.061550 3.329227 16 H 4.240596 4.056540 5.252526 4.415548 4.690864 6 7 8 9 10 6 C 0.000000 7 H 1.072827 0.000000 8 H 1.073841 1.822982 0.000000 9 C 3.327953 3.460610 4.240597 0.000000 10 C 3.226474 3.041491 4.056541 1.507899 0.000000 11 H 4.285525 4.297331 5.252526 1.084766 2.141406 12 H 3.677499 4.061551 4.415549 1.083998 2.141740 13 H 3.805627 3.329229 4.690865 2.205926 1.076284 14 C 3.123689 3.062639 3.651393 2.493471 1.316279 15 H 3.062638 3.348441 3.379226 2.743089 2.090736 16 H 3.651394 3.379227 4.038650 3.478419 2.093365 11 12 13 14 15 11 H 0.000000 12 H 1.752440 0.000000 13 H 2.427084 3.045264 0.000000 14 C 3.320316 2.682719 2.073563 0.000000 15 H 3.699397 2.536029 3.040716 1.072827 0.000000 16 H 4.208052 3.742658 2.419950 1.073841 1.822982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386392 3.1545249 2.1495809 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 225.3042901110 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) = -231.686058167 A.U. after 9 cycles Convg = 0.8054D-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= 9.26D-10 4.49D-06. 21 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= 9.73D-15 1.69D-08. Inverted reduced A of dimension 312 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 -0.000436902 0.001016602 -0.001095856 2 6 0.001442752 -0.000347491 -0.000273201 3 1 -0.000055839 0.000054353 -0.000285010 4 1 -0.000160730 0.000233568 -0.000050506 5 1 0.000019469 -0.000147305 -0.000011305 6 6 0.005283167 -0.000647451 -0.000019055 7 1 0.000559677 0.000059419 -0.000010697 8 1 0.000591240 -0.000222718 0.000017214 9 6 0.000437193 0.001016478 0.001095861 10 6 -0.001442844 -0.000347080 0.000273198 11 1 0.000055855 0.000054337 0.000285011 12 1 0.000160796 0.000233524 0.000050508 13 1 -0.000019509 -0.000147300 0.000011303 14 6 -0.005283359 -0.000645962 0.000019053 15 1 -0.000559662 0.000059577 0.000010697 16 1 -0.000591304 -0.000222552 -0.000017216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283359 RMS 0.001189230 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.59900 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739781 -1.182776 -0.252484 2 6 0 1.488858 0.010715 0.284724 3 1 0 1.217844 -2.101679 0.070033 4 1 0 0.740209 -1.171916 -1.336475 5 1 0 1.936869 -0.108615 1.256105 6 6 0 1.554418 1.174059 -0.327479 7 1 0 1.105215 1.332663 -1.288946 8 1 0 2.054101 2.018461 0.108808 9 6 0 -0.740114 -1.182570 0.252477 10 6 0 -1.488855 0.011135 -0.284724 11 1 0 -1.218434 -2.101336 -0.070047 12 1 0 -0.740538 -1.171716 1.336467 13 1 0 -1.936900 -0.108063 -1.256105 14 6 0 -1.554088 1.174494 0.327486 15 1 0 -1.104840 1.332965 1.288954 16 1 0 -2.053534 2.019039 -0.108795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508022 0.000000 3 H 1.084870 2.140502 0.000000 4 H 1.084045 2.141816 1.752387 0.000000 5 H 2.205149 1.076352 2.428182 3.046978 0.000000 6 C 2.494780 1.316229 3.316890 2.680412 2.073466 7 H 2.745037 2.090734 3.695161 2.531482 3.040759 8 H 3.479352 2.093201 4.204329 3.740810 2.419605 9 C 1.563674 2.528494 2.170632 2.171690 3.053995 10 C 2.528494 3.031673 3.451964 2.733956 3.758201 11 H 2.170632 3.451964 2.440302 2.510766 3.960499 12 H 2.171690 2.733956 2.510766 3.055689 2.881866 13 H 3.053995 3.758202 3.960499 2.881866 4.617065 14 C 3.339899 3.258179 4.299209 3.679429 3.833468 15 H 3.479600 3.079625 4.321737 4.070812 3.366188 16 H 4.251456 4.091058 5.264428 4.415245 4.723682 6 7 8 9 10 6 C 0.000000 7 H 1.073014 0.000000 8 H 1.073799 1.823299 0.000000 9 C 3.339899 3.479601 4.251456 0.000000 10 C 3.258179 3.079626 4.091059 1.508022 0.000000 11 H 4.299209 4.321737 5.264429 1.084870 2.140502 12 H 3.679430 4.070813 4.415245 1.084045 2.141816 13 H 3.833470 3.366190 4.723684 2.205149 1.076352 14 C 3.176758 3.116050 3.712025 2.494780 1.316229 15 H 3.116049 3.395573 3.441157 2.745037 2.090734 16 H 3.712025 3.441157 4.113395 3.479352 2.093201 11 12 13 14 15 11 H 0.000000 12 H 1.752387 0.000000 13 H 2.428182 3.046978 0.000000 14 C 3.316890 2.680412 2.073466 0.000000 15 H 3.695161 2.531482 3.040759 1.073014 0.000000 16 H 4.204329 3.740810 2.419605 1.073799 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): 4.7630317 3.0976005 2.1291991 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 224.8780360973 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) = -231.686853211 A.U. after 9 cycles Convg = 0.6175D-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. 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= 9.51D-15 1.62D-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 -0.000400657 0.000917603 -0.001034417 2 6 0.001209218 -0.000287831 -0.000272368 3 1 -0.000055025 0.000059093 -0.000267966 4 1 -0.000149123 0.000215705 -0.000036027 5 1 -0.000006266 -0.000123941 -0.000012627 6 6 0.004593610 -0.000624447 0.000016538 7 1 0.000508718 0.000043244 -0.000005082 8 1 0.000500866 -0.000200299 0.000027230 9 6 0.000400919 0.000917488 0.001034423 10 6 -0.001209294 -0.000287487 0.000272365 11 1 0.000055042 0.000059077 0.000267967 12 1 0.000149184 0.000215663 0.000036029 13 1 0.000006232 -0.000123943 0.000012626 14 6 -0.004593793 -0.000623154 -0.000016541 15 1 -0.000508707 0.000043387 0.000005083 16 1 -0.000500923 -0.000200158 -0.000027231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593793 RMS 0.001038822 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91336 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737245 -1.177168 -0.258577 2 6 0 1.495639 0.008304 0.283459 3 1 0 1.215472 -2.100231 0.051916 4 1 0 0.729376 -1.156688 -1.342442 5 1 0 1.936544 -0.117694 1.257324 6 6 0 1.581316 1.170825 -0.327710 7 1 0 1.139768 1.336178 -1.291774 8 1 0 2.090387 2.007724 0.112073 9 6 0 -0.737576 -1.176963 0.258570 10 6 0 -1.495637 0.008726 -0.283459 11 1 0 -1.216062 -2.099889 -0.051929 12 1 0 -0.729701 -1.156491 1.342435 13 1 0 -1.936577 -0.117143 -1.257325 14 6 0 -1.580987 1.171267 0.327718 15 1 0 -1.139391 1.336490 1.291782 16 1 0 -2.089823 2.008312 -0.112061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508081 0.000000 3 H 1.084966 2.139632 0.000000 4 H 1.084087 2.141943 1.752369 0.000000 5 H 2.204259 1.076423 2.429692 3.048860 0.000000 6 C 2.496058 1.316177 3.313271 2.678208 2.073356 7 H 2.747077 2.090754 3.690548 2.526929 3.040806 8 H 3.480218 2.093031 4.200523 3.739180 2.419230 9 C 1.562862 2.528384 2.170144 2.171543 3.044745 10 C 2.528384 3.044524 3.451128 2.725861 3.764287 11 H 2.170144 3.451128 2.433750 2.517892 3.947425 12 H 2.171543 2.725861 2.517892 3.055727 2.862727 13 H 3.044746 3.764288 3.947425 2.862727 4.617849 14 C 3.351580 3.289387 4.312649 3.680568 3.859872 15 H 3.499123 3.118362 4.346688 4.080118 3.402531 16 H 4.261580 4.124561 5.275603 4.413496 4.754655 6 7 8 9 10 6 C 0.000000 7 H 1.073185 0.000000 8 H 1.073761 1.823579 0.000000 9 C 3.351580 3.499123 4.261580 0.000000 10 C 3.289388 3.118363 4.124562 1.508081 0.000000 11 H 4.312650 4.346689 5.275603 1.084966 2.139632 12 H 3.680569 4.080119 4.413496 1.084087 2.141943 13 H 3.859873 3.402532 4.754656 2.204259 1.076423 14 C 3.229511 3.170561 3.771624 2.496058 1.316177 15 H 3.170560 3.445190 3.503389 2.747077 2.090754 16 H 3.771624 3.503390 4.186215 3.480218 2.093031 11 12 13 14 15 11 H 0.000000 12 H 1.752369 0.000000 13 H 2.429692 3.048860 0.000000 14 C 3.313271 2.678208 2.073356 0.000000 15 H 3.690548 2.526929 3.040806 1.073185 0.000000 16 H 4.200523 3.739180 2.419230 1.073761 1.823579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886916 3.0426914 2.1095023 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 224.4725973386 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) = -231.687548529 A.U. after 9 cycles Convg = 0.5267D-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= 9.33D-15 1.53D-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 -0.000360166 0.000820777 -0.000944688 2 6 0.001012018 -0.000224157 -0.000264072 3 1 -0.000054255 0.000062916 -0.000244759 4 1 -0.000133897 0.000194920 -0.000021121 5 1 -0.000023940 -0.000101129 -0.000015540 6 6 0.003983600 -0.000601504 0.000029037 7 1 0.000459067 0.000027862 0.000000891 8 1 0.000424126 -0.000180431 0.000030450 9 6 0.000360399 0.000820673 0.000944693 10 6 -0.001012077 -0.000223871 0.000264069 11 1 0.000054272 0.000062900 0.000244760 12 1 0.000133952 0.000194883 0.000021122 13 1 0.000023912 -0.000101135 0.000015539 14 6 -0.003983775 -0.000600383 -0.000029040 15 1 -0.000459061 0.000027991 -0.000000891 16 1 -0.000424178 -0.000180312 -0.000030451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983775 RMS 0.000904407 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.22773 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734643 -1.171396 -0.264829 2 6 0 1.502122 0.005965 0.282107 3 1 0 1.212999 -2.098543 0.033361 4 1 0 0.718292 -1.141045 -1.348403 5 1 0 1.935044 -0.126367 1.258788 6 6 0 1.608113 1.167331 -0.327952 7 1 0 1.175206 1.339146 -1.294974 8 1 0 2.125887 1.996759 0.115728 9 6 0 -0.734972 -1.171191 0.264822 10 6 0 -1.502120 0.006389 -0.282107 11 1 0 -1.213588 -2.098202 -0.033374 12 1 0 -0.718613 -1.140852 1.348396 13 1 0 -1.935080 -0.125816 -1.258788 14 6 0 -1.607785 1.167781 0.327959 15 1 0 -1.174829 1.339468 1.294982 16 1 0 -2.125326 1.997356 -0.115716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085054 2.138789 0.000000 4 H 1.084122 2.142098 1.752371 0.000000 5 H 2.203283 1.076493 2.431563 3.050819 0.000000 6 C 2.497315 1.316122 3.309471 2.676136 2.073230 7 H 2.749202 2.090796 3.685594 2.522493 3.040852 8 H 3.481032 2.092851 4.196623 3.737756 2.418816 9 C 1.562146 2.527961 2.169826 2.171493 3.034570 10 C 2.527961 3.056765 3.449946 2.717319 3.769096 11 H 2.169826 3.449946 2.427504 2.525393 3.933408 12 H 2.171493 2.717319 2.525393 3.055719 2.842377 13 H 3.034570 3.769096 3.933408 2.842377 4.616931 14 C 3.363052 3.320157 4.325792 3.681237 3.884958 15 H 3.519024 3.157564 4.371879 4.089539 3.438210 16 H 4.271141 4.157197 5.286116 4.410811 4.783939 6 7 8 9 10 6 C 0.000000 7 H 1.073341 0.000000 8 H 1.073728 1.823823 0.000000 9 C 3.363052 3.519024 4.271142 0.000000 10 C 3.320157 3.157565 4.157197 1.508092 0.000000 11 H 4.325793 4.371879 5.286117 1.085054 2.138789 12 H 3.681237 4.089540 4.410811 1.084122 2.142098 13 H 3.884959 3.438212 4.783940 2.203283 1.076493 14 C 3.282106 3.226192 3.830477 2.497315 1.316122 15 H 3.226191 3.497217 3.566146 2.749202 2.090796 16 H 3.830477 3.566146 4.257509 3.481032 2.092851 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 H 2.431563 3.050819 0.000000 14 C 3.309471 2.676136 2.073230 0.000000 15 H 3.685594 2.522494 3.040852 1.073341 0.000000 16 H 4.196623 3.737756 2.418816 1.073728 1.823823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156917 2.9895003 2.0903660 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 224.0848537006 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) = -231.688153613 A.U. after 9 cycles Convg = 0.5093D-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 7.91D-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= 9.20D-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 -0.000314926 0.000727239 -0.000832669 2 6 0.000848106 -0.000157964 -0.000248933 3 1 -0.000052878 0.000065052 -0.000216476 4 1 -0.000115885 0.000171925 -0.000007336 5 1 -0.000034717 -0.000078988 -0.000019021 6 6 0.003441232 -0.000578680 0.000023119 7 1 0.000410709 0.000013223 0.000006406 8 1 0.000358517 -0.000162445 0.000028403 9 6 0.000315132 0.000727148 0.000832674 10 6 -0.000848147 -0.000157724 0.000248930 11 1 0.000052897 0.000065036 0.000216477 12 1 0.000115933 0.000171893 0.000007337 13 1 0.000034696 -0.000078997 0.000019020 14 6 -0.003441399 -0.000577713 -0.000023121 15 1 -0.000410706 0.000013339 -0.000006406 16 1 -0.000358563 -0.000162345 -0.000028404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441399 RMS 0.000783541 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54210 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732034 -1.165479 -0.271052 2 6 0 1.508360 0.003770 0.280713 3 1 0 1.210404 -2.096573 0.014856 4 1 0 0.707280 -1.125254 -1.354173 5 1 0 1.932566 -0.134432 1.260477 6 6 0 1.634884 1.163541 -0.328342 7 1 0 1.211460 1.341391 -1.298622 8 1 0 2.160817 1.985566 0.119425 9 6 0 -0.732361 -1.165275 0.271044 10 6 0 -1.508359 0.004196 -0.280713 11 1 0 -1.210993 -2.096233 -0.014870 12 1 0 -0.707596 -1.125064 1.354166 13 1 0 -1.932604 -0.133881 -1.260478 14 6 0 -1.634557 1.163999 0.328350 15 1 0 -1.211082 1.341724 1.298630 16 1 0 -2.160259 1.986174 -0.119413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085135 2.137966 0.000000 4 H 1.084150 2.142260 1.752380 0.000000 5 H 2.202253 1.076563 2.433739 3.052777 0.000000 6 C 2.498551 1.316065 3.305498 2.674203 2.073089 7 H 2.751390 2.090856 3.680329 2.518258 3.040894 8 H 3.481807 2.092661 4.192622 3.736504 2.418365 9 C 1.561512 2.527368 2.169628 2.171520 3.023814 10 C 2.527368 3.068516 3.448516 2.708695 3.772857 11 H 2.169628 3.448516 2.421580 2.533042 3.918818 12 H 2.171520 2.708695 2.533042 3.055646 2.821451 13 H 3.023814 3.772857 3.918818 2.821452 4.614624 14 C 3.374388 3.350571 4.338595 3.681815 3.908855 15 H 3.539161 3.197130 4.396994 4.099202 3.473185 16 H 4.280335 4.189127 5.296057 4.407765 4.811681 6 7 8 9 10 6 C 0.000000 7 H 1.073481 0.000000 8 H 1.073697 1.824033 0.000000 9 C 3.374389 3.539162 4.280335 0.000000 10 C 3.350571 3.197131 4.189128 1.508068 0.000000 11 H 4.338595 4.396994 5.296057 1.085135 2.137966 12 H 3.681815 4.099202 4.407766 1.084150 2.142260 13 H 3.908856 3.473186 4.811682 2.202253 1.076563 14 C 3.334739 3.283034 3.888892 2.498551 1.316065 15 H 3.283034 3.551679 3.629705 2.751390 2.090856 16 H 3.888892 3.629706 4.327671 3.481807 2.092661 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 H 2.433739 3.052777 0.000000 14 C 3.305498 2.674203 2.073089 0.000000 15 H 3.680330 2.518258 3.040894 1.073481 0.000000 16 H 4.192622 3.736505 2.418365 1.073697 1.824033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441294 2.9376955 2.0716477 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 223.7110793057 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) = -231.688676491 A.U. after 9 cycles Convg = 0.5246D-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. 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= 9.12D-15 1.49D-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 -0.000265940 0.000637611 -0.000706142 2 6 0.000711527 -0.000090584 -0.000228006 3 1 -0.000050325 0.000064937 -0.000184702 4 1 -0.000096228 0.000147654 0.000003999 5 1 -0.000040310 -0.000057591 -0.000022241 6 6 0.002956221 -0.000556170 0.000003476 7 1 0.000364007 -0.000000737 0.000010894 8 1 0.000301915 -0.000145665 0.000022751 9 6 0.000266120 0.000637534 0.000706147 10 6 -0.000711549 -0.000090383 0.000228004 11 1 0.000050343 0.000064922 0.000184703 12 1 0.000096270 0.000147628 -0.000003998 13 1 0.000040295 -0.000057603 0.000022241 14 6 -0.002956380 -0.000555339 -0.000003478 15 1 -0.000364008 -0.000000635 -0.000010894 16 1 -0.000301957 -0.000145580 -0.000022752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956380 RMS 0.000674347 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.85647 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729487 -1.159440 -0.277048 2 6 0 1.514395 0.001806 0.279335 3 1 0 1.207691 -2.094288 -0.003076 4 1 0 0.696684 -1.109598 -1.359577 5 1 0 1.929236 -0.141633 1.262425 6 6 0 1.661706 1.159409 -0.329045 7 1 0 1.248519 1.342686 -1.302861 8 1 0 2.195353 1.974166 0.122793 9 6 0 -0.729813 -1.159237 0.277040 10 6 0 -1.514394 0.002233 -0.279335 11 1 0 -1.208280 -2.093949 0.003063 12 1 0 -0.696996 -1.109411 1.359570 13 1 0 -1.929276 -0.141084 -1.262425 14 6 0 -1.661380 1.159874 0.329053 15 1 0 -1.248141 1.343029 1.302869 16 1 0 -2.194798 1.974783 -0.122781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085210 2.137155 0.000000 4 H 1.084173 2.142406 1.752381 0.000000 5 H 2.201205 1.076631 2.436181 3.054674 0.000000 6 C 2.499760 1.316006 3.301353 2.672388 2.072935 7 H 2.753602 2.090931 3.674765 2.514247 3.040932 8 H 3.482545 2.092466 4.188512 3.735375 2.417888 9 C 1.560951 2.526755 2.169495 2.171606 3.012812 10 C 2.526755 3.079882 3.446951 2.700363 3.775753 11 H 2.169495 3.446951 2.415979 2.540595 3.904040 12 H 2.171606 2.700363 2.540595 3.055504 2.800558 13 H 3.012813 3.775753 3.904040 2.800558 4.611180 14 C 3.385679 3.380700 4.351028 3.682722 3.931619 15 H 3.559424 3.236990 4.421736 4.109300 3.507361 16 H 4.289359 4.220479 5.305526 4.404968 4.837940 6 7 8 9 10 6 C 0.000000 7 H 1.073606 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.385679 3.559425 4.289359 0.000000 10 C 3.380701 3.236991 4.220480 1.508023 0.000000 11 H 4.351028 4.421737 5.305526 1.085210 2.137155 12 H 3.682722 4.109300 4.404968 1.084173 2.142406 13 H 3.931619 3.507362 4.837941 2.201205 1.076631 14 C 3.387623 3.341268 3.947151 2.499760 1.316006 15 H 3.341268 3.608758 3.694396 2.753602 2.090931 16 H 3.947151 3.694396 4.397014 3.482545 2.092466 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 H 2.436181 3.054674 0.000000 14 C 3.301353 2.672388 2.072935 0.000000 15 H 3.674766 2.514247 3.040932 1.073606 0.000000 16 H 4.188512 3.735375 2.417888 1.073669 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741050 2.8869726 2.0532163 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 223.3476274990 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) = -231.689124336 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 1.37D-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. 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= 9.07D-15 1.52D-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 -0.000215270 0.000552235 -0.000573766 2 6 0.000595230 -0.000023106 -0.000202846 3 1 -0.000046219 0.000062292 -0.000151314 4 1 -0.000076228 0.000123127 0.000011970 5 1 -0.000042705 -0.000036942 -0.000024843 6 6 0.002520332 -0.000534480 -0.000025160 7 1 0.000319659 -0.000014122 0.000014234 8 1 0.000252648 -0.000129468 0.000015173 9 6 0.000215426 0.000552172 0.000573770 10 6 -0.000595234 -0.000022937 0.000202845 11 1 0.000046237 0.000062279 0.000151314 12 1 0.000076263 0.000123106 -0.000011969 13 1 0.000042695 -0.000036954 0.000024843 14 6 -0.002520484 -0.000533773 0.000025157 15 1 -0.000319664 -0.000014032 -0.000014234 16 1 -0.000252685 -0.000129397 -0.000015174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520484 RMS 0.000575620 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17083 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727081 -1.153314 -0.282619 2 6 0 1.520229 0.000178 0.278044 3 1 0 1.204898 -2.091664 -0.019897 4 1 0 0.686859 -1.094379 -1.364459 5 1 0 1.925048 -0.147643 1.264728 6 6 0 1.688644 1.154879 -0.330252 7 1 0 1.286447 1.342732 -1.307914 8 1 0 2.229595 1.962603 0.125447 9 6 0 -0.727405 -1.153112 0.282611 10 6 0 -1.520229 0.000607 -0.278044 11 1 0 -1.205485 -2.091325 0.019884 12 1 0 -0.687167 -1.094195 1.364452 13 1 0 -1.925090 -0.147094 -1.264729 14 6 0 -1.688320 1.155351 0.330259 15 1 0 -1.286069 1.343086 1.307922 16 1 0 -2.229043 1.963231 -0.125434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507969 0.000000 3 H 1.085279 2.136353 0.000000 4 H 1.084191 2.142517 1.752366 0.000000 5 H 2.200177 1.076696 2.438872 3.056476 0.000000 6 C 2.500925 1.315949 3.297024 2.670641 2.072778 7 H 2.755788 2.091021 3.668885 2.510422 3.040973 8 H 3.483246 2.092271 4.184281 3.734300 2.417406 9 C 1.560454 2.526254 2.169375 2.171735 3.001837 10 C 2.526254 3.090894 3.445367 2.692681 3.777838 11 H 2.169375 3.445367 2.410712 2.547798 3.889444 12 H 2.171735 2.692681 2.547798 3.055307 2.780210 13 H 3.001837 3.777838 3.889444 2.780211 4.606703 14 C 3.397016 3.410563 4.363075 3.684403 3.953157 15 H 3.579749 3.277096 4.445843 4.120109 3.540538 16 H 4.298398 4.251284 5.314627 4.403027 4.862593 6 7 8 9 10 6 C 0.000000 7 H 1.073720 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.397016 3.579749 4.298399 0.000000 10 C 3.410563 3.277097 4.251284 1.507969 0.000000 11 H 4.363075 4.445844 5.314627 1.085279 2.136353 12 H 3.684404 4.120109 4.403027 1.084191 2.142517 13 H 3.953158 3.540539 4.862594 2.200177 1.076696 14 C 3.440953 3.401170 4.005454 2.500925 1.315949 15 H 3.401169 3.668846 3.760577 2.755788 2.091021 16 H 4.005454 3.760578 4.465691 3.483246 2.092271 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 H 2.438872 3.056476 0.000000 14 C 3.297025 2.670641 2.072778 0.000000 15 H 3.668885 2.510422 3.040973 1.073720 0.000000 16 H 4.184282 3.734300 2.417406 1.073642 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056908 2.8371158 2.0349832 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 222.9916513199 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) = -231.689504012 A.U. after 9 cycles Convg = 0.7999D-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= 8.41D-10 4.16D-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= 9.09D-15 1.55D-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 -0.000165618 0.000471400 -0.000443899 2 6 0.000492857 0.000043808 -0.000175557 3 1 -0.000040443 0.000057109 -0.000118195 4 1 -0.000057159 0.000099303 0.000016155 5 1 -0.000043814 -0.000016977 -0.000027118 6 6 0.002127647 -0.000514512 -0.000058148 7 1 0.000278594 -0.000027123 0.000017020 8 1 0.000209546 -0.000113402 0.000007203 9 6 0.000165751 0.000471352 0.000443903 10 6 -0.000492843 0.000043948 0.000175557 11 1 0.000040459 0.000057097 0.000118196 12 1 0.000057187 0.000099288 -0.000016154 13 1 0.000043809 -0.000016989 0.000027118 14 6 -0.002127794 -0.000513915 0.000058145 15 1 -0.000278603 -0.000027044 -0.000017021 16 1 -0.000209578 -0.000113343 -0.000007204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127794 RMS 0.000486826 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.48517 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724899 -1.147152 -0.287568 2 6 0 1.525801 -0.000982 0.276923 3 1 0 1.202105 -2.088687 -0.035051 4 1 0 0.678161 -1.079932 -1.368678 5 1 0 1.919809 -0.152030 1.267556 6 6 0 1.715733 1.149888 -0.332178 7 1 0 1.325389 1.341145 -1.314091 8 1 0 2.263525 1.950967 0.127000 9 6 0 -0.725221 -1.146950 0.287561 10 6 0 -1.525801 -0.000551 -0.276923 11 1 0 -1.202691 -2.088350 0.035038 12 1 0 -0.678464 -1.079750 1.368671 13 1 0 -1.919852 -0.151483 -1.267557 14 6 0 -1.715409 1.150368 0.332185 15 1 0 -1.325011 1.341510 1.314100 16 1 0 -2.262977 1.951603 -0.126988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507913 0.000000 3 H 1.085347 2.135561 0.000000 4 H 1.084206 2.142576 1.752331 0.000000 5 H 2.199202 1.076760 2.441828 3.058173 0.000000 6 C 2.502026 1.315895 3.292486 2.668892 2.072628 7 H 2.757891 2.091124 3.662635 2.506691 3.041022 8 H 3.483903 2.092084 4.179914 3.733200 2.416941 9 C 1.560007 2.525957 2.169224 2.171888 2.991061 10 C 2.525957 3.101455 3.443876 2.685971 3.778967 11 H 2.169224 3.443876 2.405817 2.554394 3.875364 12 H 2.171888 2.685971 2.554394 3.055080 2.760781 13 H 2.991061 3.778968 3.875364 2.760782 4.601065 14 C 3.408489 3.440073 4.374726 3.687323 3.973157 15 H 3.600126 3.317401 4.469091 4.131994 3.572351 16 H 4.307606 4.281422 5.323457 4.402532 4.885256 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.408489 3.600126 4.307607 0.000000 10 C 3.440073 3.317401 4.281422 1.507913 0.000000 11 H 4.374726 4.469091 5.323457 1.085347 2.135561 12 H 3.687323 4.131994 4.402533 1.084206 2.142576 13 H 3.973157 3.572351 4.885257 2.199202 1.076760 14 C 3.494870 3.463102 4.063863 2.502026 1.315895 15 H 3.463102 3.732561 3.828608 2.757891 2.091124 16 H 4.063863 3.828608 4.533623 3.483903 2.092084 11 12 13 14 15 11 H 0.000000 12 H 1.752331 0.000000 13 H 2.441828 3.058173 0.000000 14 C 3.292486 2.668892 2.072628 0.000000 15 H 3.662635 2.506691 3.041022 1.073826 0.000000 16 H 4.179914 3.733200 2.416941 1.073615 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388938 2.7880524 2.0169294 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 222.6417513641 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) = -231.689822503 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= 9.09D-15 1.57D-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 -0.000119668 0.000395512 -0.000323609 2 6 0.000400344 0.000109894 -0.000148553 3 1 -0.000033161 0.000049635 -0.000087000 4 1 -0.000040082 0.000076983 0.000016646 5 1 -0.000045187 0.000002483 -0.000030221 6 6 0.001774571 -0.000497655 -0.000091135 7 1 0.000241804 -0.000040037 0.000020672 8 1 0.000172004 -0.000097145 0.000000108 9 6 0.000119779 0.000395477 0.000323611 10 6 -0.000400311 0.000110007 0.000148553 11 1 0.000033175 0.000049625 0.000087001 12 1 0.000040104 0.000076972 -0.000016646 13 1 0.000045189 0.000002470 0.000030221 14 6 -0.001774712 -0.000497157 0.000091132 15 1 -0.000241816 -0.000039969 -0.000020672 16 1 -0.000172031 -0.000097096 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774712 RMS 0.000408064 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79947 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723025 -1.141036 -0.291699 2 6 0 1.530963 -0.001511 0.276064 3 1 0 1.199439 -2.085358 -0.047954 4 1 0 0.670945 -1.066643 -1.372111 5 1 0 1.913123 -0.154249 1.271140 6 6 0 1.742945 1.144369 -0.335062 7 1 0 1.365549 1.337453 -1.321779 8 1 0 2.296974 1.939397 0.127075 9 6 0 -0.723345 -1.140835 0.291692 10 6 0 -1.530964 -0.001079 -0.276064 11 1 0 -1.200025 -2.085021 0.047941 12 1 0 -0.671245 -1.066463 1.372104 13 1 0 -1.913166 -0.153703 -1.271141 14 6 0 -1.742624 1.144856 0.335069 15 1 0 -1.365173 1.337828 1.321788 16 1 0 -2.296429 1.940043 -0.127063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085415 2.134786 0.000000 4 H 1.084221 2.142572 1.752278 0.000000 5 H 2.198306 1.076824 2.445104 3.059778 0.000000 6 C 2.503037 1.315847 3.287699 2.667063 2.072499 7 H 2.759857 2.091241 3.655934 2.502935 3.041092 8 H 3.484502 2.091912 4.175389 3.731997 2.416522 9 C 1.559594 2.525908 2.169005 2.172048 2.980543 10 C 2.525908 3.111308 3.442579 2.680512 3.778760 11 H 2.169005 3.442579 2.401380 2.560111 3.862096 12 H 2.172048 2.680512 2.560111 3.054863 2.742496 13 H 2.980543 3.778761 3.862096 2.742496 4.593874 14 C 3.420170 3.469007 4.385969 3.691952 3.991038 15 H 3.620591 3.357822 4.491283 4.145400 3.602232 16 H 4.317089 4.310577 5.332092 4.404045 4.905237 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.420171 3.620591 4.317089 0.000000 10 C 3.469007 3.357822 4.310577 1.507858 0.000000 11 H 4.385969 4.491284 5.332092 1.085415 2.134786 12 H 3.691952 4.145401 4.404045 1.084221 2.142572 13 H 3.991038 3.602233 4.905238 2.198306 1.076824 14 C 3.549404 3.527460 4.122245 2.503037 1.315847 15 H 3.527460 3.800695 3.898787 2.759857 2.091241 16 H 4.122245 3.898787 4.600428 3.484502 2.091912 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 H 2.445104 3.059778 0.000000 14 C 3.287699 2.667063 2.072499 0.000000 15 H 3.655934 2.502935 3.041092 1.073928 0.000000 16 H 4.175389 3.731997 2.416522 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736099 2.7398965 1.9991249 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 222.2984441885 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) = -231.690087188 A.U. after 10 cycles Convg = 0.1966D-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. 20 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= 9.12D-15 1.57D-08. Inverted reduced A of dimension 311 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 -0.000079651 0.000325239 -0.000217933 2 6 0.000316802 0.000175157 -0.000124223 3 1 -0.000024828 0.000040361 -0.000058994 4 1 -0.000025709 0.000056773 0.000014050 5 1 -0.000047855 0.000021695 -0.000036266 6 6 0.001459579 -0.000485620 -0.000120401 7 1 0.000210238 -0.000053290 0.000027595 8 1 0.000139882 -0.000080589 -0.000005305 9 6 0.000079743 0.000325215 0.000217936 10 6 -0.000316752 0.000175247 0.000124224 11 1 0.000024839 0.000040354 0.000058995 12 1 0.000025725 0.000056766 -0.000014050 13 1 0.000047862 0.000021681 0.000036266 14 6 -0.001459717 -0.000485211 0.000120398 15 1 -0.000210254 -0.000053231 -0.000027595 16 1 -0.000139905 -0.000080549 0.000005305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459717 RMS 0.000340010 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 9.11372 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721543 -1.135085 -0.294819 2 6 0 1.535490 -0.001221 0.275554 3 1 0 1.197072 -2.081692 -0.057993 4 1 0 0.665563 -1.054963 -1.374645 5 1 0 1.904430 -0.153651 1.275727 6 6 0 1.770166 1.138264 -0.339139 7 1 0 1.407116 1.331122 -1.331379 8 1 0 2.329598 1.928099 0.125321 9 6 0 -0.721862 -1.134884 0.294812 10 6 0 -1.535491 -0.000788 -0.275554 11 1 0 -1.197657 -2.081356 0.057980 12 1 0 -0.665860 -1.054785 1.374638 13 1 0 -1.904473 -0.153108 -1.275728 14 6 0 -1.769846 1.138759 0.339146 15 1 0 -1.406741 1.331509 1.331387 16 1 0 -2.329056 1.928754 -0.125309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507807 0.000000 3 H 1.085486 2.134043 0.000000 4 H 1.084240 2.142499 1.752212 0.000000 5 H 2.197510 1.076892 2.448777 3.061311 0.000000 6 C 2.503935 1.315807 3.282621 2.665083 2.072405 7 H 2.761638 2.091376 3.648689 2.499035 3.041196 8 H 3.485033 2.091759 4.170689 3.730626 2.416171 9 C 1.559194 2.526104 2.168692 2.172193 2.970256 10 C 2.526104 3.120039 3.441568 2.676551 3.776624 11 H 2.168692 3.441568 2.397535 2.564661 3.849922 12 H 2.172193 2.676551 2.564661 3.054709 2.725475 13 H 2.970256 3.776625 3.849922 2.725475 4.584503 14 C 3.432099 3.496977 4.396775 3.698745 4.005972 15 H 3.641185 3.398188 4.512224 4.160806 3.629415 16 H 4.326892 4.338227 5.340580 4.408078 4.921556 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824646 0.000000 9 C 3.432099 3.641185 4.326893 0.000000 10 C 3.496977 3.398188 4.338227 1.507807 0.000000 11 H 4.396775 4.512224 5.340580 1.085486 2.134043 12 H 3.698745 4.160806 4.408078 1.084240 2.142499 13 H 4.005973 3.629416 4.921557 2.197510 1.076892 14 C 3.604408 3.594543 4.180217 2.503935 1.315807 15 H 3.594543 3.874031 3.971239 2.761638 2.091376 16 H 4.180217 3.971240 4.665390 3.485033 2.091759 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 H 2.448777 3.061311 0.000000 14 C 3.282621 2.665083 2.072405 0.000000 15 H 3.648689 2.499035 3.041196 1.074031 0.000000 16 H 4.170689 3.730626 2.416171 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095776 2.6929769 1.9817364 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 221.9643724648 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) = -231.690305970 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. 20 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= 9.15D-15 1.57D-08. Inverted reduced A of dimension 311 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 -0.000046965 0.000261485 -0.000129798 2 6 0.000244302 0.000239199 -0.000104406 3 1 -0.000016242 0.000030155 -0.000035065 4 1 -0.000014320 0.000039141 0.000009564 5 1 -0.000052389 0.000040888 -0.000048220 6 6 0.001182769 -0.000479833 -0.000143277 7 1 0.000184729 -0.000067339 0.000040993 8 1 0.000113220 -0.000063921 -0.000008840 9 6 0.000047039 0.000261472 0.000129800 10 6 -0.000244234 0.000239269 0.000104408 11 1 0.000016251 0.000030151 0.000035065 12 1 0.000014331 0.000039137 -0.000009563 13 1 0.000052401 0.000040873 0.000048220 14 6 -0.001182904 -0.000479502 0.000143274 15 1 -0.000184749 -0.000067287 -0.000040994 16 1 -0.000113238 -0.000063889 0.000008839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182904 RMS 0.000283816 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42788 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720529 -1.129449 -0.296755 2 6 0 1.539111 0.000077 0.275460 3 1 0 1.195194 -2.077730 -0.064581 4 1 0 0.662322 -1.045387 -1.376190 5 1 0 1.893144 -0.149582 1.281501 6 6 0 1.797161 1.131546 -0.344586 7 1 0 1.450142 1.321649 -1.343192 8 1 0 2.360894 1.917332 0.121468 9 6 0 -0.720847 -1.129248 0.296748 10 6 0 -1.539111 0.000512 -0.275460 11 1 0 -1.195778 -2.077395 0.064568 12 1 0 -0.662616 -1.045209 1.376183 13 1 0 -1.893186 -0.149042 -1.281502 14 6 0 -1.796843 1.132048 0.344593 15 1 0 -1.449771 1.322048 1.343200 16 1 0 -2.360355 1.917996 -0.121456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085564 2.133352 0.000000 4 H 1.084266 2.142358 1.752143 0.000000 5 H 2.196829 1.076967 2.452922 3.062795 0.000000 6 C 2.504699 1.315776 3.277227 2.662912 2.072356 7 H 2.763195 2.091530 3.640828 2.494916 3.041346 8 H 3.485481 2.091628 4.165812 3.729052 2.415906 9 C 1.558785 2.526507 2.168269 2.172305 2.960141 10 C 2.526507 3.127133 3.440927 2.674288 3.771873 11 H 2.168269 3.440927 2.394457 2.567754 3.839118 12 H 2.172305 2.674288 2.567754 3.054671 2.709801 13 H 2.960141 3.771873 3.839118 2.709801 4.572230 14 C 3.444250 3.523453 4.407084 3.708073 4.017011 15 H 3.661898 3.438181 4.531686 4.178608 3.653023 16 H 4.336992 4.363690 5.348925 4.415039 4.933095 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073528 1.824701 0.000000 9 C 3.444251 3.661898 4.336992 0.000000 10 C 3.523454 3.438181 4.363690 1.507758 0.000000 11 H 4.407084 4.531686 5.348925 1.085564 2.133352 12 H 3.708074 4.178608 4.415039 1.084266 2.142358 13 H 4.017011 3.653024 4.933095 2.196829 1.076967 14 C 3.659485 3.664352 4.237126 2.504699 1.315776 15 H 3.664352 3.952998 4.045758 2.763195 2.091530 16 H 4.237126 4.045758 4.727495 3.485481 2.091628 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 H 2.452922 3.062795 0.000000 14 C 3.277227 2.662912 2.072356 0.000000 15 H 3.640828 2.494917 3.041346 1.074139 0.000000 16 H 4.165812 3.729052 2.415906 1.073528 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463538 2.6478280 1.9650142 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 221.6440956586 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) = -231.690487189 A.U. after 10 cycles Convg = 0.1988D-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 1.24D-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= 9.17D-15 1.55D-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 -0.000022045 0.000205129 -0.000060326 2 6 0.000186293 0.000300331 -0.000089869 3 1 -0.000008567 0.000020468 -0.000015844 4 1 -0.000005747 0.000024466 0.000005116 5 1 -0.000058913 0.000059940 -0.000069176 6 6 0.000945240 -0.000480378 -0.000158547 7 1 0.000165757 -0.000082308 0.000064072 8 1 0.000091866 -0.000047828 -0.000011062 9 6 0.000022102 0.000205122 0.000060328 10 6 -0.000186208 0.000300384 0.000089871 11 1 0.000008573 0.000020466 0.000015844 12 1 0.000005754 0.000024464 -0.000005116 13 1 0.000058930 0.000059923 0.000069176 14 6 -0.000945375 -0.000480114 0.000158545 15 1 -0.000165781 -0.000082262 -0.000064073 16 1 -0.000091879 -0.000047803 0.000011061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945375 RMS 0.000240747 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.74197 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720028 -1.124283 -0.297402 2 6 0 1.541585 0.002522 0.275795 3 1 0 1.193968 -2.073534 -0.067306 4 1 0 0.661401 -1.038333 -1.376703 5 1 0 1.878863 -0.141567 1.288472 6 6 0 1.823597 1.124236 -0.351449 7 1 0 1.494430 1.308719 -1.357251 8 1 0 2.390309 1.907357 0.115412 9 6 0 -0.720344 -1.124083 0.297395 10 6 0 -1.541584 0.002957 -0.275795 11 1 0 -1.194551 -2.073199 0.067293 12 1 0 -0.661693 -1.038155 1.376696 13 1 0 -1.878903 -0.141031 -1.288473 14 6 0 -1.823281 1.124746 0.351456 15 1 0 -1.494062 1.309130 1.357259 16 1 0 -2.389773 1.908029 -0.115400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 H 1.085652 2.132737 0.000000 4 H 1.084304 2.142161 1.752082 0.000000 5 H 2.196275 1.077048 2.457582 3.064239 0.000000 6 C 2.505319 1.315754 3.271529 2.660555 2.072354 7 H 2.764502 2.091701 3.632336 2.490575 3.041540 8 H 3.485842 2.091519 4.160783 3.727281 2.415727 9 C 1.558351 2.527059 2.167731 2.172367 2.950161 10 C 2.527059 3.132121 3.440716 2.673841 3.763944 11 H 2.167731 3.440716 2.392308 2.569169 3.829928 12 H 2.172367 2.673841 2.569169 3.054797 2.695566 13 H 2.950161 3.763944 3.829929 2.695566 4.556473 14 C 3.456526 3.547877 4.416803 3.720092 4.023360 15 H 3.682607 3.477346 4.549429 4.198946 3.672312 16 H 4.347288 4.386293 5.357085 4.425110 4.938923 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.456526 3.682607 4.347288 0.000000 10 C 3.547878 3.477346 4.386293 1.507714 0.000000 11 H 4.416804 4.549429 5.357085 1.085652 2.132737 12 H 3.720093 4.198946 4.425110 1.084304 2.142161 13 H 4.023360 3.672312 4.938923 2.196275 1.077048 14 C 3.714000 3.736406 4.292149 2.505319 1.315754 15 H 3.736406 4.037281 4.121698 2.764502 2.091701 16 H 4.292149 4.121698 4.785652 3.485842 2.091519 11 12 13 14 15 11 H 0.000000 12 H 1.752082 0.000000 13 H 2.457582 3.064239 0.000000 14 C 3.271529 2.660555 2.072354 0.000000 15 H 3.632336 2.490575 3.041540 1.074255 0.000000 16 H 4.160783 3.727281 2.415727 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833825 2.6050818 1.9492341 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 221.3430849814 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) = -231.690639189 A.U. after 10 cycles Convg = 0.2179D-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= 7.47D-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= 9.16D-15 1.52D-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 -0.000004284 0.000156745 -0.000009223 2 6 0.000145067 0.000354627 -0.000080165 3 1 -0.000003175 0.000013277 -0.000001724 4 1 0.000000548 0.000013019 0.000003080 5 1 -0.000066951 0.000077940 -0.000100328 6 6 0.000748192 -0.000484778 -0.000166553 7 1 0.000152974 -0.000097438 0.000097859 8 1 0.000075091 -0.000033538 -0.000013084 9 6 0.000004328 0.000156744 0.000009224 10 6 -0.000144967 0.000354668 0.000080167 11 1 0.000003179 0.000013276 0.000001724 12 1 -0.000000544 0.000013019 -0.000003079 13 1 0.000066974 0.000077921 0.000100329 14 6 -0.000748328 -0.000484570 0.000166550 15 1 -0.000153002 -0.000097394 -0.000097861 16 1 -0.000075100 -0.000033517 0.000013083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748328 RMS 0.000211231 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05601 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720030 -1.119692 -0.296782 2 6 0 1.542797 0.006137 0.276499 3 1 0 1.193467 -2.069173 -0.066132 4 1 0 0.662745 -1.033980 -1.376225 5 1 0 1.861556 -0.129523 1.296402 6 6 0 1.849148 1.116414 -0.359581 7 1 0 1.539545 1.292353 -1.373222 8 1 0 2.417434 1.898348 0.107297 9 6 0 -0.720345 -1.119491 0.296775 10 6 0 -1.542796 0.006572 -0.276499 11 1 0 -1.194048 -2.068838 0.066120 12 1 0 -0.663036 -1.033803 1.376218 13 1 0 -1.861592 -0.128992 -1.296403 14 6 0 -1.848834 1.116931 0.359588 15 1 0 -1.539181 1.292777 1.373230 16 1 0 -2.416901 1.899028 -0.107285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132215 0.000000 4 H 1.084354 2.141922 1.752036 0.000000 5 H 2.195849 1.077132 2.462740 3.065636 0.000000 6 C 2.505797 1.315737 3.265577 2.658065 2.072388 7 H 2.765554 2.091875 3.623274 2.486084 3.041762 8 H 3.486119 2.091431 4.155647 3.725362 2.415623 9 C 1.557880 2.527699 2.167089 2.172367 2.940323 10 C 2.527699 3.134756 3.440945 2.675174 3.752619 11 H 2.167089 3.440945 2.391175 2.568846 3.822467 12 H 2.172367 2.675174 2.568846 3.055100 2.682844 13 H 2.940323 3.752619 3.822467 2.682845 4.537011 14 C 3.468771 3.569864 4.425844 3.734635 4.024706 15 H 3.703105 3.515232 4.565287 4.221585 3.686984 16 H 4.357627 4.405626 5.364986 4.438126 4.938678 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.468771 3.703105 4.357627 0.000000 10 C 3.569865 3.515232 4.405626 1.507676 0.000000 11 H 4.425844 4.565287 5.364986 1.085752 2.132215 12 H 3.734635 4.221585 4.438126 1.084354 2.141922 13 H 4.024706 3.686984 4.938679 2.195849 1.077132 14 C 3.767263 3.809792 4.344572 2.505797 1.315737 15 H 3.809792 4.125718 4.198108 2.765554 2.091875 16 H 4.344572 4.198108 4.839095 3.486119 2.091431 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 H 2.462740 3.065636 0.000000 14 C 3.265577 2.658065 2.072388 0.000000 15 H 3.623274 2.486084 3.041762 1.074372 0.000000 16 H 4.155647 3.725362 2.415623 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1201944 2.5652391 1.9345955 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 221.0658452816 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) = -231.690769580 A.U. after 10 cycles Convg = 0.2474D-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= 9.10D-15 1.47D-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 0.000007719 0.000116585 0.000025248 2 6 0.000119776 0.000397127 -0.000074130 3 1 -0.000000959 0.000010150 0.000007374 4 1 0.000005223 0.000004809 0.000005074 5 1 -0.000075147 0.000093179 -0.000138976 6 6 0.000591456 -0.000488666 -0.000168631 7 1 0.000144760 -0.000110924 0.000139229 8 1 0.000061780 -0.000022378 -0.000015895 9 6 -0.000007687 0.000116587 -0.000025247 10 6 -0.000119664 0.000397161 0.000074133 11 1 0.000000962 0.000010150 -0.000007374 12 1 -0.000005222 0.000004810 -0.000005074 13 1 0.000075173 0.000093157 0.000138977 14 6 -0.000591593 -0.000488502 0.000168628 15 1 -0.000144791 -0.000110882 -0.000139230 16 1 -0.000061786 -0.000022360 0.000015895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591593 RMS 0.000193648 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.37008 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720465 -1.115684 -0.295060 2 6 0 1.542806 0.010816 0.277439 3 1 0 1.193644 -2.064699 -0.061469 4 1 0 0.666049 -1.032171 -1.374883 5 1 0 1.841571 -0.113805 1.304858 6 6 0 1.873631 1.108181 -0.368681 7 1 0 1.585003 1.272919 -1.390478 8 1 0 2.442189 1.890315 0.097486 9 6 0 -0.720779 -1.115483 0.295053 10 6 0 -1.542803 0.011251 -0.277439 11 1 0 -1.194224 -2.064364 0.061456 12 1 0 -0.666339 -1.031992 1.374877 13 1 0 -1.841603 -0.113279 -1.304858 14 6 0 -1.873320 1.108706 0.368687 15 1 0 -1.584645 1.273356 1.390486 16 1 0 -2.441658 1.891002 -0.097474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131792 0.000000 4 H 1.084414 2.141656 1.752007 0.000000 5 H 2.195536 1.077209 2.468329 3.066962 0.000000 6 C 2.506150 1.315723 3.259437 2.655523 2.072440 7 H 2.766368 2.092040 3.613741 2.481563 3.041984 8 H 3.486324 2.091360 4.150454 3.723367 2.415571 9 C 1.557375 2.528374 2.166364 2.172307 2.930648 10 C 2.528374 3.135104 3.441563 2.678085 3.738086 11 H 2.166364 3.441563 2.391030 2.566927 3.816645 12 H 2.172307 2.678085 2.566927 3.055558 2.671626 13 H 2.930649 3.738086 3.816645 2.671626 4.514021 14 C 3.480832 3.589374 4.434163 3.751238 4.021363 15 H 3.723185 3.551596 4.579266 4.245979 3.697364 16 H 4.367862 4.421720 5.372549 4.453600 4.932730 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.480832 3.723185 4.367862 0.000000 10 C 3.589374 3.551596 4.421720 1.507648 0.000000 11 H 4.434163 4.579266 5.372549 1.085861 2.131792 12 H 3.751238 4.245980 4.453600 1.084414 2.141656 13 H 4.021363 3.697364 4.932730 2.195536 1.077209 14 C 3.818816 3.883507 4.394096 2.506150 1.315723 15 H 3.883507 4.216684 4.274094 2.766368 2.092040 16 H 4.394096 4.274094 4.887736 3.486324 2.091360 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 H 2.468329 3.066962 0.000000 14 C 3.259437 2.655523 2.072440 0.000000 15 H 3.613741 2.481563 3.041984 1.074484 0.000000 16 H 4.150454 3.723367 2.415571 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566387 2.5284417 1.9211296 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 220.8140594182 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) = -231.690884493 A.U. after 10 cycles Convg = 0.2639D-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. 19 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= 9.02D-15 1.39D-08. Inverted reduced A of dimension 310 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 0.000015561 0.000084686 0.000046199 2 6 0.000106777 0.000424995 -0.000070805 3 1 -0.000001631 0.000011052 0.000012227 4 1 0.000008737 -0.000000539 0.000010698 5 1 -0.000081624 0.000104029 -0.000179190 6 6 0.000471926 -0.000488576 -0.000166143 7 1 0.000138644 -0.000120811 0.000181806 8 1 0.000051024 -0.000014935 -0.000019624 9 6 -0.000015537 0.000084690 -0.000046199 10 6 -0.000106657 0.000425025 0.000070808 11 1 0.000001634 0.000011052 -0.000012227 12 1 -0.000008737 -0.000000537 -0.000010698 13 1 0.000081653 0.000104005 0.000179190 14 6 -0.000472063 -0.000488445 0.000166140 15 1 -0.000138679 -0.000120771 -0.000181807 16 1 -0.000051028 -0.000014920 0.000019623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488576 RMS 0.000184363 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68424 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721228 -1.112178 -0.292483 2 6 0 1.541799 0.016377 0.278456 3 1 0 1.194366 -2.060129 -0.054013 4 1 0 0.670860 -1.032484 -1.372856 5 1 0 1.819467 -0.095038 1.313351 6 6 0 1.897070 1.099626 -0.378392 7 1 0 1.630455 1.250958 -1.408315 8 1 0 2.464827 1.883113 0.086436 9 6 0 -0.721540 -1.111977 0.292476 10 6 0 -1.541795 0.016812 -0.278456 11 1 0 -1.194945 -2.059794 0.054000 12 1 0 -0.671150 -1.032304 1.372850 13 1 0 -1.819494 -0.094518 -1.313351 14 6 0 -1.896761 1.100156 0.378399 15 1 0 -1.630104 1.251407 1.408323 16 1 0 -2.464297 1.883806 -0.086424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 H 1.085974 2.131461 0.000000 4 H 1.084479 2.141373 1.751988 0.000000 5 H 2.195315 1.077274 2.474271 3.068194 0.000000 6 C 2.506404 1.315710 3.253162 2.653006 2.072495 7 H 2.766982 2.092187 3.603832 2.477133 3.042186 8 H 3.486471 2.091304 4.145232 3.721364 2.415551 9 C 1.556841 2.529048 2.165582 2.172194 2.921142 10 C 2.529048 3.133481 3.442476 2.682271 3.720812 11 H 2.165582 3.442476 2.391752 2.563691 3.812206 12 H 2.172194 2.682271 2.563691 3.056124 2.661801 13 H 2.921142 3.720812 3.812206 2.661801 4.487940 14 C 3.492616 3.606697 4.441784 3.769314 4.014097 15 H 3.742731 3.586484 4.591550 4.271481 3.704251 16 H 4.377893 4.435001 5.379730 4.470891 4.921974 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.492616 3.742731 4.377893 0.000000 10 C 3.606697 3.586484 4.435001 1.507630 0.000000 11 H 4.441784 4.591550 5.379730 1.085974 2.131461 12 H 3.769314 4.271481 4.470891 1.084479 2.141373 13 H 4.014097 3.704251 4.921975 2.195315 1.077274 14 C 3.868576 3.956809 4.440913 2.506404 1.315710 15 H 3.956809 4.308677 4.349125 2.766982 2.092187 16 H 4.440913 4.349125 4.932154 3.486471 2.091304 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 H 2.474271 3.068194 0.000000 14 C 3.253162 2.653006 2.072495 0.000000 15 H 3.603832 2.477133 3.042186 1.074582 0.000000 16 H 4.145232 3.721364 2.415551 1.073436 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): 5.1929446 2.4944424 1.9086982 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 220.5862093018 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) = -231.690988294 A.U. after 10 cycles Convg = 0.2623D-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. 19 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= 8.87D-15 1.35D-08. Inverted reduced A of dimension 310 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 0.000020495 0.000060658 0.000057401 2 6 0.000101806 0.000439422 -0.000069772 3 1 -0.000003970 0.000014450 0.000014091 4 1 0.000011268 -0.000003683 0.000017955 5 1 -0.000085009 0.000109973 -0.000215448 6 6 0.000383290 -0.000483978 -0.000160023 7 1 0.000132502 -0.000126204 0.000219861 8 1 0.000042397 -0.000010721 -0.000023617 9 6 -0.000020478 0.000060664 -0.000057401 10 6 -0.000101682 0.000439450 0.000069775 11 1 0.000003974 0.000014449 -0.000014091 12 1 -0.000011269 -0.000003680 -0.000017955 13 1 0.000085040 0.000109948 0.000215449 14 6 -0.000383426 -0.000483872 0.000160020 15 1 -0.000132538 -0.000126166 -0.000219863 16 1 -0.000042400 -0.000010709 0.000023617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483978 RMS 0.000179512 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99848 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722211 -1.109048 -0.289305 2 6 0 1.540013 0.022628 0.279404 3 1 0 1.195475 -2.055453 -0.044508 4 1 0 0.676721 -1.034417 -1.370322 5 1 0 1.795816 -0.073885 1.321458 6 6 0 1.919626 1.090800 -0.388405 7 1 0 1.675738 1.227004 -1.426129 8 1 0 2.485782 1.876521 0.074565 9 6 0 -0.722523 -1.108847 0.289298 10 6 0 -1.540006 0.023063 -0.279404 11 1 0 -1.196053 -2.055117 0.044496 12 1 0 -0.677011 -1.034235 1.370315 13 1 0 -1.795836 -0.073372 -1.321459 14 6 0 -1.919319 1.091337 0.388412 15 1 0 -1.675393 1.227466 1.426136 16 1 0 -2.485255 1.877220 -0.074554 --------------------------------------------------------------------- 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 2.141078 1.751971 0.000000 5 H 2.195165 1.077324 2.480501 3.069312 0.000000 6 C 2.506583 1.315701 3.246778 2.650570 2.072548 7 H 2.767439 2.092316 3.593612 2.472887 3.042361 8 H 3.486576 2.091258 4.139987 3.719403 2.415549 9 C 1.556290 2.529704 2.164764 2.172041 2.911791 10 C 2.529704 3.130301 3.443583 2.687423 3.701333 11 H 2.164764 3.443583 2.393183 2.559456 3.808831 12 H 2.172041 2.687423 2.559456 3.056743 2.653212 13 H 2.911792 3.701333 3.808831 2.653212 4.459257 14 C 3.504095 3.622292 4.448781 3.788324 4.003816 15 H 3.761721 3.620146 4.602416 4.297526 3.708606 16 H 4.387682 4.446074 5.386520 4.489402 4.907466 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.504095 3.761721 4.387682 0.000000 10 C 3.622292 3.620146 4.446074 1.507621 0.000000 11 H 4.448781 4.602416 5.386520 1.086088 2.131208 12 H 3.788324 4.297526 4.489402 1.084544 2.141078 13 H 4.003816 3.708606 4.907466 2.195165 1.077324 14 C 3.916752 4.029318 4.485525 2.506583 1.315701 15 H 4.029318 4.400624 4.423053 2.767439 2.092316 16 H 4.485525 4.423053 4.973274 3.486576 2.091258 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 H 2.480501 3.069312 0.000000 14 C 3.246778 2.650570 2.072548 0.000000 15 H 3.593612 2.472887 3.042361 1.074664 0.000000 16 H 4.139987 3.719403 2.415549 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2295857 2.4627723 1.8970722 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 220.3787754600 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) = -231.691083793 A.U. after 10 cycles Convg = 0.2512D-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= 8.68D-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 0.000023369 0.000043411 0.000062256 2 6 0.000101652 0.000444109 -0.000070808 3 1 -0.000006740 0.000018594 0.000014166 4 1 0.000012901 -0.000005316 0.000024901 5 1 -0.000084985 0.000111623 -0.000245203 6 6 0.000317586 -0.000476342 -0.000150940 7 1 0.000125250 -0.000127452 0.000250884 8 1 0.000035673 -0.000008701 -0.000027146 9 6 -0.000023357 0.000043418 -0.000062256 10 6 -0.000101527 0.000444137 0.000070811 11 1 0.000006746 0.000018592 -0.000014166 12 1 -0.000012902 -0.000005312 -0.000024901 13 1 0.000085017 0.000111598 0.000245204 14 6 -0.000317720 -0.000476253 0.000150938 15 1 -0.000125286 -0.000127415 -0.000250885 16 1 -0.000035675 -0.000008691 0.000027146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476342 RMS 0.000176494 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31278 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723329 -1.106171 -0.285738 2 6 0 1.537662 0.029407 0.280171 3 1 0 1.196833 -2.050649 -0.033585 4 1 0 0.683255 -1.037517 -1.367427 5 1 0 1.771090 -0.050899 1.328867 6 6 0 1.941506 1.081731 -0.398491 7 1 0 1.720809 1.201481 -1.443479 8 1 0 2.505507 1.870322 0.062193 9 6 0 -0.723640 -1.105969 0.285731 10 6 0 -1.537654 0.029841 -0.280170 11 1 0 -1.197409 -2.050313 0.033572 12 1 0 -0.683546 -1.037333 1.367420 13 1 0 -1.771104 -0.050393 -1.328867 14 6 0 -1.941202 1.082274 0.398498 15 1 0 -1.720472 1.201956 1.443487 16 1 0 -2.504981 1.871026 -0.062181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086198 2.131019 0.000000 4 H 1.084606 2.140774 1.751951 0.000000 5 H 2.195074 1.077358 2.486975 3.070309 0.000000 6 C 2.506707 1.315696 3.240293 2.648253 2.072597 7 H 2.767777 2.092431 3.583114 2.468890 3.042513 8 H 3.486649 2.091221 4.134708 3.717518 2.415558 9 C 1.555730 2.530335 2.163931 2.171858 2.902582 10 C 2.530335 3.125948 3.444802 2.693291 3.680123 11 H 2.163931 3.444802 2.395183 2.554496 3.806235 12 H 2.171858 2.693291 2.554496 3.057374 2.645709 13 H 2.902582 3.680123 3.806235 2.645709 4.428395 14 C 3.515280 3.636623 4.455240 3.807857 3.991338 15 H 3.780189 3.652891 4.612141 4.323699 3.711305 16 H 4.397234 4.455528 5.392938 4.508674 4.890153 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.515280 3.780189 4.397234 0.000000 10 C 3.636623 3.652891 4.455528 1.507623 0.000000 11 H 4.455240 4.612141 5.392938 1.086198 2.131019 12 H 3.807857 4.323699 4.508674 1.084606 2.140774 13 H 3.991338 3.711305 4.890153 2.195074 1.077358 14 C 3.963662 4.100905 4.528504 2.506707 1.315696 15 H 4.100905 4.491880 4.495952 2.767777 2.092431 16 H 4.528504 4.495952 5.012032 3.486649 2.091221 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 H 2.486975 3.070309 0.000000 14 C 3.240293 2.648253 2.072597 0.000000 15 H 3.583114 2.468890 3.042513 1.074731 0.000000 16 H 4.134708 3.717518 2.415558 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2670962 2.4329345 1.8860160 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 220.1877825415 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) = -231.691172645 A.U. after 10 cycles Convg = 0.2408D-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. 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= 8.45D-15 1.45D-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 0.000024769 0.000031374 0.000063201 2 6 0.000104422 0.000442686 -0.000073559 3 1 -0.000009237 0.000022407 0.000013277 4 1 0.000013759 -0.000005983 0.000030555 5 1 -0.000081992 0.000110019 -0.000268521 6 6 0.000267173 -0.000467172 -0.000139438 7 1 0.000116634 -0.000125469 0.000275093 8 1 0.000030539 -0.000007927 -0.000029837 9 6 -0.000024761 0.000031381 -0.000063201 10 6 -0.000104297 0.000442715 0.000073562 11 1 0.000009243 0.000022405 -0.000013277 12 1 -0.000013761 -0.000005979 -0.000030555 13 1 0.000082023 0.000109994 0.000268522 14 6 -0.000267304 -0.000467098 0.000139435 15 1 -0.000116669 -0.000125435 -0.000275094 16 1 -0.000030541 -0.000007918 0.000029837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467172 RMS 0.000174011 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62712 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724518 -1.103442 -0.281935 2 6 0 1.534921 0.036595 0.280675 3 1 0 1.198336 -2.045694 -0.021712 4 1 0 0.690189 -1.041434 -1.364281 5 1 0 1.745645 -0.026493 1.335362 6 6 0 1.962897 1.072426 -0.408494 7 1 0 1.765680 1.174696 -1.460070 8 1 0 2.524378 1.864335 0.049538 9 6 0 -0.724828 -1.103240 0.281928 10 6 0 -1.534911 0.037028 -0.280675 11 1 0 -1.198910 -2.045357 0.021699 12 1 0 -0.690481 -1.041249 1.364274 13 1 0 -1.745652 -0.025994 -1.335362 14 6 0 -1.962596 1.072975 0.408501 15 1 0 -1.765349 1.175183 1.460078 16 1 0 -2.523854 1.865044 -0.049526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086304 2.130881 0.000000 4 H 1.084664 2.140467 1.751925 0.000000 5 H 2.195032 1.077381 2.493666 3.071183 0.000000 6 C 2.506791 1.315699 3.233701 2.646077 2.072645 7 H 2.768020 2.092539 3.572347 2.465176 3.042647 8 H 3.486698 2.091191 4.129381 3.715727 2.415574 9 C 1.555168 2.530947 2.163094 2.171657 2.893501 10 C 2.530947 3.120734 3.446074 2.699695 3.657548 11 H 2.163094 3.446074 2.397639 2.549018 3.804199 12 H 2.171657 2.699695 2.549018 3.057983 2.639181 13 H 2.893501 3.657548 3.804199 2.639181 4.395671 14 C 3.526198 3.650075 4.461240 3.827629 3.977305 15 H 3.798181 3.684991 4.620950 4.349720 3.713039 16 H 4.406568 4.463845 5.399013 4.528385 4.870775 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.526198 3.798181 4.406568 0.000000 10 C 3.650075 3.684991 4.463845 1.507636 0.000000 11 H 4.461240 4.620950 5.399013 1.086304 2.130881 12 H 3.827629 4.349720 4.528385 1.084664 2.140467 13 H 3.977305 3.713039 4.870775 2.195032 1.077381 14 C 4.009611 4.171564 4.570343 2.506791 1.315699 15 H 4.171564 4.582077 4.567966 2.768020 2.092539 16 H 4.570343 4.567966 5.049203 3.486698 2.091191 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 H 2.493666 3.071183 0.000000 14 C 3.233701 2.646077 2.072645 0.000000 15 H 3.572347 2.465176 3.042647 1.074787 0.000000 16 H 4.129381 3.715727 2.415574 1.073393 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): 5.3059580 2.4045117 1.8753335 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 220.0097507887 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) = -231.691255703 A.U. after 10 cycles Convg = 0.2371D-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= 8.18D-15 1.51D-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 0.000025107 0.000022951 0.000061693 2 6 0.000109152 0.000437483 -0.000077534 3 1 -0.000011231 0.000025491 0.000011865 4 1 0.000013997 -0.000006039 0.000034750 5 1 -0.000076681 0.000106065 -0.000286602 6 6 0.000225809 -0.000457116 -0.000125891 7 1 0.000106741 -0.000121119 0.000293845 8 1 0.000026581 -0.000007775 -0.000031636 9 6 -0.000025101 0.000022958 -0.000061693 10 6 -0.000109029 0.000437514 0.000077537 11 1 0.000011239 0.000025488 -0.000011865 12 1 -0.000013999 -0.000006035 -0.000034750 13 1 0.000076711 0.000106042 0.000286603 14 6 -0.000225937 -0.000457054 0.000125889 15 1 -0.000106775 -0.000121087 -0.000293846 16 1 -0.000026583 -0.000007768 0.000031636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457116 RMS 0.000171498 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.94146 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725737 -1.100785 -0.278004 2 6 0 1.531917 0.044108 0.280865 3 1 0 1.199913 -2.040567 -0.009221 4 1 0 0.697332 -1.045917 -1.360961 5 1 0 1.719741 -0.000959 1.340802 6 6 0 1.983942 1.062888 -0.418314 7 1 0 1.810366 1.146860 -1.475710 8 1 0 2.542679 1.858427 0.036743 9 6 0 -0.726047 -1.100583 0.277997 10 6 0 -1.531904 0.044540 -0.280864 11 1 0 -1.200486 -2.040230 0.009208 12 1 0 -0.697626 -1.045730 1.360954 13 1 0 -1.719741 -0.000467 -1.340802 14 6 0 -1.983644 1.063443 0.418320 15 1 0 -1.810044 1.147359 1.475717 16 1 0 -2.542157 1.859142 -0.036731 --------------------------------------------------------------------- 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 H 2.195038 1.077393 2.500557 3.071934 0.000000 6 C 2.506840 1.315709 3.226995 2.644052 2.072694 7 H 2.768181 2.092642 3.561311 2.461764 3.042768 8 H 3.486729 2.091169 4.123990 3.714041 2.415598 9 C 1.554611 2.531546 2.162264 2.171446 2.884546 10 C 2.531546 3.114890 3.447360 2.706511 3.633878 11 H 2.162264 3.447360 2.400469 2.543174 3.802564 12 H 2.171446 2.706511 2.543174 3.058550 2.633555 13 H 2.884546 3.633878 3.802564 2.633556 4.361312 14 C 3.536877 3.662936 4.466845 3.847450 3.962194 15 H 3.815741 3.716656 4.629012 4.375401 3.714326 16 H 4.415712 4.471386 5.404773 4.548323 4.849881 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.536877 3.815741 4.415712 0.000000 10 C 3.662936 3.716656 4.471386 1.507660 0.000000 11 H 4.466845 4.629012 5.404773 1.086406 2.130786 12 H 3.847450 4.375401 4.548323 1.084718 2.140158 13 H 3.962194 3.714326 4.849881 2.195038 1.077393 14 C 4.054836 4.241323 4.611421 2.506840 1.315709 15 H 4.241323 4.671005 4.639231 2.768181 2.092642 16 H 4.611421 4.639231 5.085367 3.486729 2.091169 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 H 2.500557 3.071934 0.000000 14 C 3.226995 2.644052 2.072694 0.000000 15 H 3.561311 2.461764 3.042768 1.074833 0.000000 16 H 4.123990 3.714041 2.415598 1.073380 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): 5.3465656 2.3771909 1.8648775 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 219.8419654293 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) = -231.691333229 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= 7.89D-15 1.56D-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 0.000024652 0.000016825 0.000058467 2 6 0.000115423 0.000429561 -0.000082205 3 1 -0.000012739 0.000027801 0.000010120 4 1 0.000013749 -0.000005685 0.000037671 5 1 -0.000069590 0.000100352 -0.000300714 6 6 0.000188800 -0.000446036 -0.000110456 7 1 0.000095682 -0.000114977 0.000308549 8 1 0.000023383 -0.000007892 -0.000032622 9 6 -0.000024648 0.000016832 -0.000058467 10 6 -0.000115302 0.000429592 0.000082207 11 1 0.000012747 0.000027798 -0.000010119 12 1 -0.000013751 -0.000005681 -0.000037671 13 1 0.000069618 0.000100330 0.000300714 14 6 -0.000188926 -0.000445983 0.000110453 15 1 -0.000095715 -0.000114949 -0.000308549 16 1 -0.000023385 -0.000007885 0.000032621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446036 RMS 0.000168693 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.25581 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726958 -1.098143 -0.274021 2 6 0 1.528747 0.051886 0.280704 3 1 0 1.201514 -2.035255 0.003652 4 1 0 0.704552 -1.050783 -1.357522 5 1 0 1.693574 0.025491 1.345090 6 6 0 2.004748 1.053118 -0.427883 7 1 0 1.854878 1.118123 -1.490269 8 1 0 2.560623 1.852500 0.023901 9 6 0 -0.727266 -1.097940 0.274014 10 6 0 -1.528732 0.052317 -0.280703 11 1 0 -1.202086 -2.034918 -0.003665 12 1 0 -0.704847 -1.050593 1.357515 13 1 0 -1.693567 0.025975 -1.345090 14 6 0 -2.004452 1.053679 0.427889 15 1 0 -1.854564 1.118634 1.490276 16 1 0 -2.560102 1.853220 -0.023890 --------------------------------------------------------------------- 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 2.139850 1.751843 0.000000 5 H 2.195090 1.077397 2.507639 3.072563 0.000000 6 C 2.506859 1.315727 3.220164 2.642184 2.072747 7 H 2.768266 2.092742 3.549997 2.458663 3.042881 8 H 3.486744 2.091155 4.118523 3.712463 2.415632 9 C 1.554062 2.532141 2.161446 2.171229 2.875720 10 C 2.532141 3.108594 3.448632 2.713655 3.609319 11 H 2.161446 3.448632 2.403612 2.537069 3.801220 12 H 2.171229 2.713655 2.537069 3.059057 2.628790 13 H 2.875720 3.609319 3.801220 2.628790 4.325482 14 C 3.547338 3.675424 4.472103 3.867189 3.946368 15 H 3.832897 3.748041 4.636452 4.400613 3.715552 16 H 4.424689 4.478422 5.410246 4.568345 4.827884 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824856 0.000000 9 C 3.547338 3.832897 4.424689 0.000000 10 C 3.675424 3.748041 4.478422 1.507697 0.000000 11 H 4.472103 4.636452 5.410246 1.086502 2.130727 12 H 3.867189 4.400613 4.568345 1.084767 2.139850 13 H 3.946368 3.715552 4.827884 2.195090 1.077397 14 C 4.099515 4.310210 4.652013 2.506859 1.315727 15 H 4.310210 4.758531 4.709850 2.768266 2.092742 16 H 4.652013 4.709850 5.120948 3.486744 2.091155 11 12 13 14 15 11 H 0.000000 12 H 1.751843 0.000000 13 H 2.507639 3.072563 0.000000 14 C 3.220164 2.642184 2.072747 0.000000 15 H 3.549997 2.458663 3.042881 1.074873 0.000000 16 H 4.118523 3.712463 2.415632 1.073368 1.824856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3892388 2.3507432 1.8545401 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 219.6823574621 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) = -231.691405021 A.U. after 10 cycles Convg = 0.2494D-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. 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= 7.55D-15 1.60D-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 0.000023555 0.000012027 0.000053809 2 6 0.000123107 0.000419153 -0.000087088 3 1 -0.000013840 0.000029395 0.000008097 4 1 0.000013106 -0.000005028 0.000039550 5 1 -0.000061061 0.000093188 -0.000311759 6 6 0.000152724 -0.000433357 -0.000093089 7 1 0.000083492 -0.000107347 0.000320220 8 1 0.000020599 -0.000008079 -0.000032870 9 6 -0.000023552 0.000012033 -0.000053809 10 6 -0.000122989 0.000419187 0.000087090 11 1 0.000013848 0.000029392 -0.000008096 12 1 -0.000013107 -0.000005024 -0.000039550 13 1 0.000061087 0.000093169 0.000311759 14 6 -0.000152845 -0.000433315 0.000093086 15 1 -0.000083523 -0.000107322 -0.000320221 16 1 -0.000020601 -0.000008073 0.000032870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433357 RMS 0.000165442 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.57016 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728158 -1.095470 -0.270043 2 6 0 1.525490 0.059880 0.280167 3 1 0 1.203105 -2.029746 0.016728 4 1 0 0.711749 -1.055888 -1.354008 5 1 0 1.667307 0.052689 1.348161 6 6 0 2.025395 1.043115 -0.437154 7 1 0 1.899216 1.088602 -1.503659 8 1 0 2.578375 1.846477 0.011081 9 6 0 -0.728466 -1.095267 0.270036 10 6 0 -1.525473 0.060310 -0.280167 11 1 0 -1.203676 -2.029408 -0.016740 12 1 0 -0.712046 -1.055697 1.354001 13 1 0 -1.667292 0.053166 -1.348160 14 6 0 -2.025102 1.043681 0.437161 15 1 0 -1.898910 1.089127 1.503666 16 1 0 -2.577856 1.847202 -0.011069 --------------------------------------------------------------------- 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 H 2.195189 1.077392 2.514902 3.073068 0.000000 6 C 2.506849 1.315753 3.213198 2.640473 2.072805 7 H 2.768277 2.092840 3.538396 2.455873 3.042988 8 H 3.486744 2.091149 4.112968 3.710995 2.415679 9 C 1.553525 2.532742 2.160645 2.171011 2.867034 10 C 2.532742 3.101991 3.449873 2.721065 3.584041 11 H 2.160645 3.449873 2.407014 2.530786 3.800082 12 H 2.171011 2.721065 2.530786 3.059494 2.624856 13 H 2.867034 3.584041 3.800082 2.624856 4.288321 14 C 3.557604 3.687711 4.477057 3.886750 3.930123 15 H 3.849674 3.779261 4.643366 4.425260 3.717026 16 H 4.433521 4.485174 5.415456 4.588345 4.805121 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.557604 3.849674 4.433521 0.000000 10 C 3.687711 3.779261 4.485174 1.507747 0.000000 11 H 4.477057 4.643366 5.415456 1.086593 2.130697 12 H 3.886750 4.425260 4.588345 1.084811 2.139542 13 H 3.930123 3.717026 4.805121 2.195189 1.077392 14 C 4.143785 4.378249 4.692336 2.506849 1.315753 15 H 4.378249 4.844560 4.779902 2.768277 2.092840 16 H 4.692336 4.779902 5.156278 3.486744 2.091149 11 12 13 14 15 11 H 0.000000 12 H 1.751784 0.000000 13 H 2.514902 3.073068 0.000000 14 C 3.213198 2.640473 2.072805 0.000000 15 H 3.538396 2.455873 3.042988 1.074906 0.000000 16 H 4.112968 3.710995 2.415679 1.073356 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): 5.4342520 2.3249929 1.8442380 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 219.5292544811 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) = -231.691470491 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. 19 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 1.61D-08. Inverted reduced A of dimension 310 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 0.000021885 0.000007887 0.000047771 2 6 0.000132215 0.000406068 -0.000091764 3 1 -0.000014596 0.000030308 0.000005800 4 1 0.000012112 -0.000004118 0.000040534 5 1 -0.000051278 0.000084709 -0.000320173 6 6 0.000115067 -0.000418340 -0.000073622 7 1 0.000070135 -0.000098346 0.000329392 8 1 0.000017967 -0.000008211 -0.000032402 9 6 -0.000021883 0.000007893 -0.000047771 10 6 -0.000132100 0.000406105 0.000091767 11 1 0.000014605 0.000030304 -0.000005800 12 1 -0.000012113 -0.000004115 -0.000040534 13 1 0.000051302 0.000084693 0.000320174 14 6 -0.000115185 -0.000418308 0.000073620 15 1 -0.000070163 -0.000098324 -0.000329393 16 1 -0.000017969 -0.000008206 0.000032402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418340 RMS 0.000161646 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.88451 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729323 -1.092725 -0.266121 2 6 0 1.522222 0.068048 0.279236 3 1 0 1.204657 -2.024031 0.029845 4 1 0 0.718834 -1.061107 -1.350461 5 1 0 1.641097 0.080483 1.349966 6 6 0 2.045956 1.032879 -0.446090 7 1 0 1.943369 1.058405 -1.515814 8 1 0 2.596084 1.840287 -0.001660 9 6 0 -0.729630 -1.092522 0.266114 10 6 0 -1.522202 0.068477 -0.279235 11 1 0 -1.205226 -2.023692 -0.029857 12 1 0 -0.719132 -1.060913 1.350454 13 1 0 -1.641074 0.080952 -1.349965 14 6 0 -2.045666 1.033451 0.446097 15 1 0 -1.943072 1.058942 1.515821 16 1 0 -2.595567 1.841017 0.001671 --------------------------------------------------------------------- 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 1.751711 0.000000 5 H 2.195332 1.077380 2.522336 3.073450 0.000000 6 C 2.506811 1.315787 3.206087 2.638923 2.072869 7 H 2.768213 2.092935 3.526495 2.453397 3.043089 8 H 3.486732 2.091152 4.107313 3.709639 2.415741 9 C 1.553002 2.533363 2.159861 2.170795 2.858499 10 C 2.533363 3.095223 3.451070 2.728686 3.558216 11 H 2.159861 3.451070 2.410623 2.524396 3.799081 12 H 2.170795 2.728686 2.524396 3.059851 2.621730 13 H 2.858499 3.558216 3.799081 2.621730 4.249974 14 C 3.567693 3.699955 4.481748 3.906053 3.913738 15 H 3.866093 3.810416 4.649844 4.449260 3.719026 16 H 4.442234 4.491842 5.420433 4.608236 4.781914 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.567693 3.866093 4.442234 0.000000 10 C 3.699955 3.810416 4.491842 1.507812 0.000000 11 H 4.481748 4.649844 5.420433 1.086678 2.130689 12 H 3.906053 4.449260 4.608236 1.084851 2.139236 13 H 3.913738 3.719026 4.781914 2.195332 1.077380 14 C 4.187764 4.445460 4.732580 2.506811 1.315787 15 H 4.445460 4.929019 4.849452 2.768213 2.092935 16 H 4.732580 4.849452 5.191652 3.486732 2.091152 11 12 13 14 15 11 H 0.000000 12 H 1.751711 0.000000 13 H 2.522336 3.073450 0.000000 14 C 3.206087 2.638923 2.072869 0.000000 15 H 3.526495 2.453397 3.043089 1.074935 0.000000 16 H 4.107313 3.709639 2.415741 1.073344 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): 5.4818669 2.2997871 1.8338990 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 219.3811276154 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) = -231.691528727 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= 6.90D-15 1.60D-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 0.000019671 0.000003937 0.000040320 2 6 0.000142764 0.000389947 -0.000095873 3 1 -0.000015028 0.000030508 0.000003236 4 1 0.000010786 -0.000002993 0.000040659 5 1 -0.000040337 0.000074974 -0.000325955 6 6 0.000073939 -0.000400224 -0.000051853 7 1 0.000055549 -0.000088006 0.000336141 8 1 0.000015296 -0.000008180 -0.000031174 9 6 -0.000019670 0.000003942 -0.000040320 10 6 -0.000142655 0.000389987 0.000095876 11 1 0.000015037 0.000030504 -0.000003236 12 1 -0.000010787 -0.000002989 -0.000040659 13 1 0.000040358 0.000074960 0.000325956 14 6 -0.000074052 -0.000400204 0.000051851 15 1 -0.000055573 -0.000087988 -0.000336142 16 1 -0.000015298 -0.000008176 0.000031174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400224 RMS 0.000157259 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.19886 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730433 -1.089863 -0.262308 2 6 0 1.519023 0.076345 0.277894 3 1 0 1.206143 -2.018105 0.042833 4 1 0 0.725714 -1.066303 -1.346929 5 1 0 1.615120 0.108712 1.350472 6 6 0 2.066506 1.022408 -0.454654 7 1 0 1.987324 1.027644 -1.526679 8 1 0 2.613910 1.833855 -0.014258 9 6 0 -0.730740 -1.089660 0.262302 10 6 0 -1.519002 0.076774 -0.277894 11 1 0 -1.206710 -2.017765 -0.042846 12 1 0 -0.726013 -1.066108 1.346922 13 1 0 -1.615089 0.109174 -1.350472 14 6 0 -2.066218 1.022986 0.454660 15 1 0 -1.987035 1.028193 1.526686 16 1 0 -2.613394 1.834589 0.014270 --------------------------------------------------------------------- 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 2.138934 1.751621 0.000000 5 H 2.195521 1.077360 2.529927 3.073707 0.000000 6 C 2.506747 1.315827 3.198818 2.637536 2.072938 7 H 2.768076 2.093027 3.514285 2.451242 3.043185 8 H 3.486709 2.091165 4.101544 3.708398 2.415821 9 C 1.552496 2.534017 2.159095 2.170582 2.850134 10 C 2.534017 3.088446 3.452216 2.736459 3.532041 11 H 2.159095 3.452216 2.414374 2.517970 3.798153 12 H 2.170582 2.736459 2.517970 3.060122 2.619374 13 H 2.850134 3.532041 3.798153 2.619374 4.210623 14 C 3.577630 3.712322 4.486222 3.925015 3.897515 15 H 3.882177 3.841606 4.655978 4.472536 3.721829 16 H 4.450854 4.498644 5.425213 4.627924 4.758616 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.577630 3.882177 4.450854 0.000000 10 C 3.712322 3.841606 4.498644 1.507891 0.000000 11 H 4.486222 4.655978 5.425213 1.086758 2.130697 12 H 3.925015 4.472536 4.627924 1.084887 2.138934 13 H 3.897516 3.721829 4.758616 2.195521 1.077360 14 C 4.231579 4.511865 4.772944 2.506747 1.315827 15 H 4.511865 5.011842 4.918566 2.768076 2.093027 16 H 4.772944 4.918566 5.227382 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.529927 3.073707 0.000000 14 C 3.198818 2.637536 2.072938 0.000000 15 H 3.514285 2.451242 3.043185 1.074958 0.000000 16 H 4.101544 3.708398 2.415821 1.073334 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): 5.5323650 2.2749707 1.8234496 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 219.2363634842 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) = -231.691578553 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= 6.33D-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= 6.56D-15 1.59D-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 0.000016937 -0.000000181 0.000031468 2 6 0.000154660 0.000370443 -0.000099109 3 1 -0.000015100 0.000029885 0.000000449 4 1 0.000009140 -0.000001701 0.000039848 5 1 -0.000028325 0.000064049 -0.000328686 6 6 0.000027849 -0.000378303 -0.000027619 7 1 0.000039695 -0.000076350 0.000340110 8 1 0.000012434 -0.000007871 -0.000029084 9 6 -0.000016937 -0.000000177 -0.000031468 10 6 -0.000154556 0.000370486 0.000099112 11 1 0.000015109 0.000029880 -0.000000448 12 1 -0.000009141 -0.000001698 -0.000039848 13 1 0.000028343 0.000064039 0.000328686 14 6 -0.000027955 -0.000378295 0.000027617 15 1 -0.000039717 -0.000076337 -0.000340110 16 1 -0.000012436 -0.000007868 0.000029084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378303 RMS 0.000152312 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.51321 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619321 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00120 0.31434 3 -0.00460 0.62863 4 -0.00957 0.94291 5 -0.01543 1.25717 6 -0.02158 1.57141 7 -0.02759 1.88563 8 -0.03318 2.19980 9 -0.03816 2.51386 10 -0.04250 2.82782 11 -0.04625 3.14176 12 -0.04951 3.45583 13 -0.05237 3.77003 14 -0.05488 4.08431 15 -0.05710 4.39862 16 -0.05905 4.71296 17 -0.06078 5.02730 18 -0.06229 5.34164 19 -0.06363 5.65598 20 -0.06480 5.97032 21 -0.06583 6.28466 22 -0.06674 6.59900 23 -0.06753 6.91336 24 -0.06823 7.22773 25 -0.06883 7.54210 26 -0.06936 7.85647 27 -0.06980 8.17083 28 -0.07018 8.48517 29 -0.07050 8.79947 30 -0.07077 9.11372 31 -0.07098 9.42788 32 -0.07117 9.74197 33 -0.07132 10.05601 34 -0.07145 10.37008 35 -0.07156 10.68424 36 -0.07167 10.99848 37 -0.07176 11.31278 38 -0.07185 11.62712 39 -0.07194 11.94146 40 -0.07201 12.25581 41 -0.07208 12.57016 42 -0.07215 12.88451 43 -0.07221 13.19886 44 -0.07226 13.51321 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730433 -1.089863 -0.262308 2 6 0 1.519023 0.076345 0.277894 3 1 0 1.206143 -2.018105 0.042833 4 1 0 0.725714 -1.066303 -1.346929 5 1 0 1.615120 0.108712 1.350472 6 6 0 2.066506 1.022408 -0.454654 7 1 0 1.987324 1.027644 -1.526679 8 1 0 2.613910 1.833855 -0.014258 9 6 0 -0.730740 -1.089660 0.262302 10 6 0 -1.519002 0.076774 -0.277894 11 1 0 -1.206710 -2.017765 -0.042846 12 1 0 -0.726013 -1.066108 1.346922 13 1 0 -1.615089 0.109174 -1.350472 14 6 0 -2.066218 1.022986 0.454660 15 1 0 -1.987035 1.028193 1.526686 16 1 0 -2.613394 1.834589 0.014270 --------------------------------------------------------------------- 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 2.138934 1.751621 0.000000 5 H 2.195521 1.077360 2.529927 3.073707 0.000000 6 C 2.506747 1.315827 3.198818 2.637536 2.072938 7 H 2.768076 2.093027 3.514285 2.451242 3.043185 8 H 3.486709 2.091165 4.101544 3.708398 2.415821 9 C 1.552496 2.534017 2.159095 2.170582 2.850134 10 C 2.534017 3.088446 3.452216 2.736459 3.532041 11 H 2.159095 3.452216 2.414374 2.517970 3.798153 12 H 2.170582 2.736459 2.517970 3.060122 2.619374 13 H 2.850134 3.532041 3.798153 2.619374 4.210623 14 C 3.577630 3.712322 4.486222 3.925015 3.897515 15 H 3.882177 3.841606 4.655978 4.472536 3.721829 16 H 4.450854 4.498644 5.425213 4.627924 4.758616 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.577630 3.882177 4.450854 0.000000 10 C 3.712322 3.841606 4.498644 1.507891 0.000000 11 H 4.486222 4.655978 5.425213 1.086758 2.130697 12 H 3.925015 4.472536 4.627924 1.084887 2.138934 13 H 3.897516 3.721829 4.758616 2.195521 1.077360 14 C 4.231579 4.511865 4.772944 2.506747 1.315827 15 H 4.511865 5.011842 4.918566 2.768076 2.093027 16 H 4.772944 4.918566 5.227382 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.529927 3.073707 0.000000 14 C 3.198818 2.637536 2.072938 0.000000 15 H 3.514285 2.451242 3.043185 1.074958 0.000000 16 H 4.101544 3.708398 2.415821 1.073334 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): 5.5323650 2.2749707 1.8234496 ********************************************************************** 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 1.01878 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 2.27664 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 -0.041344 -0.078621 2 C 0.268847 5.267899 -0.048454 -0.049949 0.398272 0.548310 3 H 0.387635 -0.048454 0.504489 -0.023300 -0.000442 0.000915 4 H 0.391173 -0.049949 -0.023300 0.500304 0.002264 0.001886 5 H -0.041344 0.398272 -0.000442 0.002264 0.462425 -0.040427 6 C -0.078621 0.548310 0.000915 0.001886 -0.040427 5.185859 7 H -0.002003 -0.054758 0.000067 0.002350 0.002328 0.399826 8 H 0.002621 -0.051179 -0.000063 0.000054 -0.002170 0.396277 9 C 0.246642 -0.091710 -0.044727 -0.041276 -0.000211 0.000742 10 C -0.091710 0.001073 0.003914 -0.001502 0.000144 0.000819 11 H -0.044727 0.003914 -0.001539 -0.000988 -0.000032 -0.000048 12 H -0.041276 -0.001502 -0.000988 0.002894 0.001932 0.000118 13 H -0.000211 0.000144 -0.000032 0.001932 0.000013 0.000025 14 C 0.000742 0.000819 -0.000048 0.000118 0.000025 -0.000011 15 H -0.000006 0.000060 0.000000 0.000006 0.000032 0.000002 16 H -0.000071 0.000007 0.000001 0.000000 0.000000 0.000009 7 8 9 10 11 12 1 C -0.002003 0.002621 0.246642 -0.091710 -0.044727 -0.041276 2 C -0.054758 -0.051179 -0.091710 0.001073 0.003914 -0.001502 3 H 0.000067 -0.000063 -0.044727 0.003914 -0.001539 -0.000988 4 H 0.002350 0.000054 -0.041276 -0.001502 -0.000988 0.002894 5 H 0.002328 -0.002170 -0.000211 0.000144 -0.000032 0.001932 6 C 0.399826 0.396277 0.000742 0.000819 -0.000048 0.000118 7 H 0.471515 -0.021811 -0.000006 0.000060 0.000000 0.000006 8 H -0.021811 0.467700 -0.000071 0.000007 0.000001 0.000000 9 C -0.000006 -0.000071 5.459647 0.268847 0.387635 0.391173 10 C 0.000060 0.000007 0.268847 5.267899 -0.048454 -0.049949 11 H 0.000000 0.000001 0.387635 -0.048454 0.504489 -0.023300 12 H 0.000006 0.000000 0.391173 -0.049949 -0.023300 0.500304 13 H 0.000032 0.000000 -0.041344 0.398272 -0.000442 0.002264 14 C 0.000002 0.000009 -0.078621 0.548310 0.000915 0.001886 15 H 0.000000 0.000000 -0.002003 -0.054758 0.000067 0.002350 16 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 13 14 15 16 1 C -0.000211 0.000742 -0.000006 -0.000071 2 C 0.000144 0.000819 0.000060 0.000007 3 H -0.000032 -0.000048 0.000000 0.000001 4 H 0.001932 0.000118 0.000006 0.000000 5 H 0.000013 0.000025 0.000032 0.000000 6 C 0.000025 -0.000011 0.000002 0.000009 7 H 0.000032 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.041344 -0.078621 -0.002003 0.002621 10 C 0.398272 0.548310 -0.054758 -0.051179 11 H -0.000442 0.000915 0.000067 -0.000063 12 H 0.002264 0.001886 0.002350 0.000054 13 H 0.462425 -0.040427 0.002328 -0.002170 14 C -0.040427 5.185859 0.399826 0.396277 15 H 0.002328 0.399826 0.471515 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467700 Mulliken atomic charges: 1 1 C -0.457338 2 C -0.191794 3 H 0.222572 4 H 0.214035 5 H 0.217191 6 C -0.415683 7 H 0.202394 8 H 0.208624 9 C -0.457338 10 C -0.191794 11 H 0.222572 12 H 0.214035 13 H 0.217191 14 C -0.415683 15 H 0.202394 16 H 0.208624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025397 6 C -0.004665 9 C -0.020731 10 C 0.025397 14 C -0.004665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098508 2 C 0.010912 3 H -0.041562 4 H -0.019436 5 H 0.012440 6 C -0.129359 7 H 0.035323 8 H 0.033175 9 C 0.098508 10 C 0.010912 11 H -0.041562 12 H -0.019436 13 H 0.012440 14 C -0.129359 15 H 0.035323 16 H 0.033175 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037509 2 C 0.023352 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.060861 7 H 0.000000 8 H 0.000000 9 C 0.037509 10 C 0.023352 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.060861 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1938 ZZ= -36.3210 XY= 0.0005 XZ= 0.5890 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1271 YY= 0.6271 ZZ= 2.4999 XY= 0.0005 XZ= 0.5890 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= -0.6039 ZZZ= 0.0000 XYY= -0.0022 XXY= 7.6805 XXZ= -0.0002 XZZ= 0.0002 YZZ= 1.1671 YYZ= 0.0003 XYZ= -0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1539 YYYY= -258.8076 ZZZZ= -99.8114 XXXY= 0.0399 XXXZ= 37.9909 YYYX= 0.0191 YYYZ= -0.0051 ZZZX= 28.6537 ZZZY= -0.0043 XXYY= -131.7646 XXZZ= -117.7487 YYZZ= -63.0245 XXYZ= -0.0021 YYXZ= 11.5219 ZZXY= 0.0077 N-N= 2.192363634842D+02 E-N=-9.767340392865D+02 KE= 2.312753303771D+02 Exact polarizability: 49.837 0.002 62.049 -6.364 0.001 55.820 Approx polarizability: 36.610 0.002 52.558 -4.470 0.001 52.011 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016937 -0.000000181 0.000031468 2 6 0.000154660 0.000370443 -0.000099109 3 1 -0.000015100 0.000029885 0.000000449 4 1 0.000009140 -0.000001701 0.000039848 5 1 -0.000028325 0.000064049 -0.000328686 6 6 0.000027849 -0.000378303 -0.000027619 7 1 0.000039695 -0.000076350 0.000340110 8 1 0.000012434 -0.000007871 -0.000029084 9 6 -0.000016937 -0.000000177 -0.000031468 10 6 -0.000154556 0.000370486 0.000099112 11 1 0.000015109 0.000029880 -0.000000448 12 1 -0.000009141 -0.000001698 -0.000039848 13 1 0.000028343 0.000064039 0.000328686 14 6 -0.000027955 -0.000378295 0.000027617 15 1 -0.000039717 -0.000076337 -0.000340110 16 1 -0.000012436 -0.000007868 0.000029084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378303 RMS 0.000152312 This type of calculation cannot be archived. Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:38:12 2013.