Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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 18-Mar-2013 ****************************************** %NoSave %chk=H:\3rdyearcomplab\Module3\dielsalder\TS\DIELSALDER_TS_631G_IRC.chk ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) rb3lyp/6-31g scrf=check geom=connectivit y ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,40=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 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=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=5,71=2,74=-5,116=1/1,2,3; 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=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------ diels_opt_631g_IRC ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.32399 -0.70152 0.29029 C 1.32116 0.70657 0.28957 H 1.88281 -1.2112 1.07301 H 1.87751 1.21938 1.072 C 0.44467 -1.43947 -0.49114 H 0.38761 -2.51859 -0.37675 H 0.12209 -1.07254 -1.45905 C 0.43818 1.43973 -0.49236 H 0.37686 2.51881 -0.37986 H 0.11787 1.07009 -1.46002 C -1.57077 -0.69844 0.22883 H -2.07422 -1.24228 -0.56544 H -1.46221 -1.24274 1.16001 C -1.57174 0.6939 0.23052 H -1.4637 1.23559 1.1633 H -2.07761 1.23894 -0.56141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323994 -0.701523 0.290286 2 6 0 1.321162 0.706571 0.289571 3 1 0 1.882812 -1.211201 1.073008 4 1 0 1.877513 1.219378 1.071995 5 6 0 0.444670 -1.439473 -0.491140 6 1 0 0.387607 -2.518588 -0.376752 7 1 0 0.122087 -1.072537 -1.459046 8 6 0 0.438179 1.439729 -0.492363 9 1 0 0.376857 2.518811 -0.379856 10 1 0 0.117867 1.070091 -1.460019 11 6 0 -1.570770 -0.698442 0.228834 12 1 0 -2.074220 -1.242282 -0.565443 13 1 0 -1.462205 -1.242742 1.160011 14 6 0 -1.571736 0.693895 0.230515 15 1 0 -1.463702 1.235586 1.163301 16 1 0 -2.077606 1.238944 -0.561413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408097 0.000000 3 H 1.088441 2.146409 0.000000 4 H 2.146465 1.088432 2.430585 0.000000 5 C 1.388671 2.446069 2.137035 3.400870 0.000000 6 H 2.150229 3.423034 2.459004 4.276807 1.086660 7 H 2.154622 2.767791 3.087180 3.839344 1.084225 8 C 2.445847 1.388741 3.400703 2.137160 2.879210 9 H 3.422968 2.150362 4.276880 2.459343 3.960429 10 H 2.767115 2.154328 3.838691 3.087027 2.709878 11 C 2.895418 3.215746 3.592044 4.034800 2.264837 12 H 3.545779 4.007205 4.282942 4.935298 2.527689 13 H 2.968542 3.507794 3.346297 4.150120 2.530054 14 C 3.214968 2.893528 4.033991 3.589086 3.022902 15 H 3.505110 2.966265 4.146574 3.342502 3.678994 16 H 4.007703 3.543899 4.935530 4.279179 3.679773 6 7 8 9 10 6 H 0.000000 7 H 1.825630 0.000000 8 C 3.960328 2.710327 0.000000 9 H 5.037411 3.758635 1.086663 0.000000 10 H 3.758303 2.142632 1.084246 1.825546 0.000000 11 C 2.741333 2.419639 3.021221 3.809786 2.971772 12 H 2.779416 2.377205 3.675687 4.493110 3.309468 13 H 2.722357 3.065683 3.679327 4.461235 3.835411 14 C 3.811541 2.973875 2.262428 2.738592 2.419543 15 H 4.460149 3.836517 2.529832 2.723170 3.067663 16 H 4.497824 3.314715 2.524729 2.774060 2.378257 11 12 13 14 15 11 C 0.000000 12 H 1.086324 0.000000 13 H 1.084038 1.830780 0.000000 14 C 1.392338 2.152863 2.150935 0.000000 15 H 2.150618 3.082388 2.478331 1.084062 0.000000 16 H 2.152867 2.481232 3.082334 1.086339 1.830718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3254733 3.4700210 2.2572906 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8546166007 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494560027 A.U. after 14 cycles Convg = 0.3050D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 7.18D+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= 1.31D+01 7.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-02 7.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-08 4.04D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.43D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 68.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18213 -10.18206 -10.17800 -10.17752 -10.17268 Alpha occ. eigenvalues -- -10.17228 -0.80347 -0.74217 -0.71359 -0.61987 Alpha occ. eigenvalues -- -0.57821 -0.51684 -0.48788 -0.46094 -0.42460 Alpha occ. eigenvalues -- -0.40430 -0.40194 -0.36241 -0.35208 -0.33807 Alpha occ. eigenvalues -- -0.33570 -0.22127 -0.21908 Alpha virt. eigenvalues -- -0.00722 0.02023 0.09538 0.11108 0.12476 Alpha virt. eigenvalues -- 0.14383 0.14517 0.15157 0.17165 0.20271 Alpha virt. eigenvalues -- 0.20456 0.23873 0.24928 0.29233 0.32287 Alpha virt. eigenvalues -- 0.36658 0.43178 0.49336 0.52384 0.54314 Alpha virt. eigenvalues -- 0.56863 0.59033 0.60279 0.64166 0.64744 Alpha virt. eigenvalues -- 0.66485 0.66931 0.70167 0.71147 0.74688 Alpha virt. eigenvalues -- 0.74919 0.84466 0.86513 0.87444 0.87594 Alpha virt. eigenvalues -- 0.91070 0.92637 0.94241 0.97221 0.98070 Alpha virt. eigenvalues -- 0.98810 1.01382 1.06040 1.10694 1.16684 Alpha virt. eigenvalues -- 1.18064 1.22265 1.27134 1.34230 1.56562 Alpha virt. eigenvalues -- 1.90567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867044 0.518092 0.369777 -0.040065 0.540634 -0.028072 2 C 0.518092 4.867212 -0.040077 0.369784 -0.058148 0.005962 3 H 0.369777 -0.040077 0.612998 -0.006860 -0.054060 -0.006766 4 H -0.040065 0.369784 -0.006860 0.613007 0.005778 -0.000163 5 C 0.540634 -0.058148 -0.054060 0.005778 5.072081 0.360423 6 H -0.028072 0.005962 -0.006766 -0.000163 0.360423 0.593334 7 H -0.035880 -0.012030 0.004927 0.000042 0.377137 -0.042794 8 C -0.058158 0.540536 0.005778 -0.054074 -0.024491 0.000383 9 H 0.005968 -0.028079 -0.000163 -0.006767 0.000384 -0.000009 10 H -0.012053 -0.035887 0.000042 0.004929 0.004518 -0.000074 11 C -0.014650 -0.023987 0.000587 -0.000056 0.095076 -0.005339 12 H 0.000365 0.000509 -0.000039 0.000005 -0.009114 0.000394 13 H -0.002826 0.000437 0.000386 -0.000005 -0.007410 -0.000880 14 C -0.023937 -0.014824 -0.000055 0.000582 -0.015339 0.001018 15 H 0.000435 -0.002828 -0.000005 0.000393 0.000606 -0.000024 16 H 0.000511 0.000364 0.000005 -0.000039 0.000923 -0.000025 7 8 9 10 11 12 1 C -0.035880 -0.058158 0.005968 -0.012053 -0.014650 0.000365 2 C -0.012030 0.540536 -0.028079 -0.035887 -0.023987 0.000509 3 H 0.004927 0.005778 -0.000163 0.000042 0.000587 -0.000039 4 H 0.000042 -0.054074 -0.006767 0.004929 -0.000056 0.000005 5 C 0.377137 -0.024491 0.000384 0.004518 0.095076 -0.009114 6 H -0.042794 0.000383 -0.000009 -0.000074 -0.005339 0.000394 7 H 0.581023 0.004512 -0.000073 0.005443 -0.014087 -0.003005 8 C 0.004512 5.072319 0.360384 0.377159 -0.015426 0.000915 9 H -0.000073 0.360384 0.593378 -0.042803 0.001025 -0.000025 10 H 0.005443 0.377159 -0.042803 0.581122 -0.006573 0.000454 11 C -0.014087 -0.015426 0.001025 -0.006573 5.036587 0.377490 12 H -0.003005 0.000915 -0.000025 0.000454 0.377490 0.588188 13 H 0.000903 0.000612 -0.000024 -0.000007 0.383666 -0.041905 14 C -0.006528 0.095280 -0.005373 -0.014192 0.528237 -0.040096 15 H -0.000007 -0.007484 -0.000884 0.000920 -0.035905 0.004622 16 H 0.000444 -0.009193 0.000391 -0.003020 -0.040060 -0.008197 13 14 15 16 1 C -0.002826 -0.023937 0.000435 0.000511 2 C 0.000437 -0.014824 -0.002828 0.000364 3 H 0.000386 -0.000055 -0.000005 0.000005 4 H -0.000005 0.000582 0.000393 -0.000039 5 C -0.007410 -0.015339 0.000606 0.000923 6 H -0.000880 0.001018 -0.000024 -0.000025 7 H 0.000903 -0.006528 -0.000007 0.000444 8 C 0.000612 0.095280 -0.007484 -0.009193 9 H -0.000024 -0.005373 -0.000884 0.000391 10 H -0.000007 -0.014192 0.000920 -0.003020 11 C 0.383666 0.528237 -0.035905 -0.040060 12 H -0.041905 -0.040096 0.004622 -0.008197 13 H 0.569323 -0.035882 -0.008050 0.004615 14 C -0.035882 5.036574 0.383646 0.377474 15 H -0.008050 0.383646 0.569467 -0.041904 16 H 0.004615 0.377474 -0.041904 0.588107 Mulliken atomic charges: 1 1 C -0.087182 2 C -0.087037 3 H 0.113527 4 H 0.113509 5 C -0.288997 6 H 0.122631 7 H 0.139976 8 C -0.289052 9 H 0.122670 10 H 0.140022 11 C -0.266584 12 H 0.129441 13 H 0.137049 14 C -0.266584 15 H 0.137002 16 H 0.129608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026345 2 C 0.026472 5 C -0.026390 8 C -0.026360 11 C -0.000094 14 C 0.000026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066530 2 C -0.067289 3 H 0.009990 4 H 0.010063 5 C 0.060428 6 H 0.005001 7 H 0.000848 8 C 0.061058 9 H 0.005029 10 H 0.000615 11 C -0.019330 12 H 0.009124 13 H 0.000379 14 C -0.018774 15 H 0.000069 16 H 0.009319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056539 2 C -0.057226 3 H 0.000000 4 H 0.000000 5 C 0.066277 6 H 0.000000 7 H 0.000000 8 C 0.066702 9 H 0.000000 10 H 0.000000 11 C -0.009827 12 H 0.000000 13 H 0.000000 14 C -0.009385 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.3454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4507 Y= 0.0007 Z= -0.0160 Tot= 0.4510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8013 YY= -35.7621 ZZ= -36.9094 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9771 YY= 2.0622 ZZ= 0.9149 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1411 YYY= -0.0035 ZZZ= -0.2187 XYY= -1.1846 XXY= 0.0080 XXZ= 1.9854 XZZ= -1.1286 YZZ= -0.0028 YYZ= 1.0856 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4589 YYYY= -315.6991 ZZZZ= -103.1901 XXXY= -0.0599 XXXZ= 17.1155 YYYX= -0.0479 YYYZ= -0.0039 ZZZX= 2.8312 ZZZY= 0.0149 XXYY= -122.5589 XXZZ= -83.0066 YYZZ= -72.2673 XXYZ= 0.0068 YYXZ= 4.2554 ZZXY= 0.0060 N-N= 2.238546166007D+02 E-N=-9.905756558335D+02 KE= 2.330429791009D+02 Exact polarizability: 74.807 -0.011 80.273 7.190 0.016 49.574 Approx polarizability: 125.224 0.005 135.658 13.786 0.041 70.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025114 -0.000051550 -0.000008808 2 6 -0.000025402 0.000033428 0.000015717 3 1 -0.000010220 0.000005431 0.000010550 4 1 0.000009807 -0.000007784 -0.000001573 5 6 0.000014424 0.000012721 0.000009663 6 1 -0.000001572 -0.000004075 -0.000011830 7 1 -0.000016226 0.000010999 0.000002952 8 6 0.000061818 -0.000002924 -0.000011137 9 1 0.000003678 0.000005501 0.000006653 10 1 -0.000051947 0.000003673 0.000001594 11 6 0.000013540 -0.000262939 0.000028796 12 1 0.000003431 -0.000012814 0.000004695 13 1 -0.000004233 -0.000037647 -0.000033335 14 6 -0.000029462 0.000250022 0.000028082 15 1 0.000001412 0.000062016 -0.000043552 16 1 0.000005839 -0.000004058 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262939 RMS 0.000057084 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 0.2861 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296365 -0.705124 0.284902 2 6 0 1.293512 0.710062 0.284182 3 1 0 1.849692 -1.210275 1.074540 4 1 0 1.844363 1.218331 1.073541 5 6 0 0.435591 -1.445665 -0.500825 6 1 0 0.372151 -2.523861 -0.384349 7 1 0 0.084756 -1.070657 -1.455454 8 6 0 0.429111 1.445879 -0.502100 9 1 0 0.361321 2.524007 -0.387459 10 1 0 0.080626 1.068066 -1.456500 11 6 0 -1.618688 -0.692934 0.231348 12 1 0 -2.097704 -1.244737 -0.572492 13 1 0 -1.483656 -1.244742 1.154552 14 6 0 -1.619657 0.688207 0.233078 15 1 0 -1.485263 1.237433 1.157932 16 1 0 -2.100964 1.241376 -0.568471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415189 0.000000 3 H 1.088520 2.149813 0.000000 4 H 2.149868 1.088513 2.428611 0.000000 5 C 1.380833 2.449372 2.129992 3.400020 0.000000 6 H 2.147061 3.428425 2.457029 4.277481 1.086323 7 H 2.151848 2.767379 3.087938 3.838163 1.083989 8 C 2.449146 1.380889 3.399852 2.130107 2.891552 9 H 3.428362 2.147203 4.277564 2.457382 3.971985 10 H 2.766714 2.151565 3.837524 3.087791 2.712592 11 C 2.915571 3.232971 3.606699 4.044125 2.307108 12 H 3.542035 4.006929 4.277364 4.931127 2.542262 13 H 2.962431 3.505919 3.334487 4.141135 2.542470 14 C 3.232219 2.913699 4.043349 3.603726 3.052224 15 H 3.503308 2.960262 4.137651 3.330749 3.693260 16 H 4.007362 3.540025 4.931304 4.273445 3.695792 6 7 8 9 10 6 H 0.000000 7 H 1.828021 0.000000 8 C 3.971894 2.713010 0.000000 9 H 5.047880 3.760148 1.086323 0.000000 10 H 3.759844 2.138728 1.084004 1.827950 0.000000 11 C 2.773953 2.426870 3.050565 3.827802 2.972813 12 H 2.787784 2.360732 3.691770 4.503829 3.297825 13 H 2.729172 3.049976 3.693591 4.470482 3.822780 14 C 3.829607 2.974856 2.304778 2.771191 2.426917 15 H 4.469446 3.823876 2.542436 2.730088 3.052204 16 H 4.508570 3.302970 2.539194 2.782221 2.361771 11 12 13 14 15 11 C 0.000000 12 H 1.086324 0.000000 13 H 1.083989 1.832958 0.000000 14 C 1.381142 2.147963 2.145670 0.000000 15 H 2.145385 3.087170 2.482178 1.084005 0.000000 16 H 2.147989 2.486119 3.087177 1.086340 1.832914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3045500 3.4225722 2.2343658 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3569067711 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494967305 A.U. after 13 cycles Convg = 0.4791D-08 -V/T = 2.0061 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=4656112. 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= 1.10D+02 6.94D+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= 1.36D+01 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-02 7.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-08 4.35D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-11 8.12D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.41D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 67.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260723 -0.000712341 -0.000096423 2 6 0.000205616 0.000695447 -0.000072705 3 1 -0.000076577 0.000034616 0.000063566 4 1 -0.000057445 -0.000037127 0.000051735 5 6 0.003929415 -0.001376615 -0.001653687 6 1 0.000279218 -0.000109681 -0.000092957 7 1 -0.000051325 -0.000091944 0.000380332 8 6 0.003978680 0.001401034 -0.001684990 9 1 0.000282880 0.000111594 -0.000074593 10 1 -0.000086567 0.000106118 0.000376584 11 6 -0.004486563 0.000079313 0.001517387 12 1 0.000119153 0.000076900 0.000104798 13 1 0.000053200 0.000069197 -0.000221097 14 6 -0.004533740 -0.000108345 0.001526892 15 1 0.000057775 -0.000044322 -0.000228345 16 1 0.000125555 -0.000093846 0.000103503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004533740 RMS 0.001352972 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 = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 0.28601 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297120 -0.708477 0.283960 2 6 0 1.294224 0.713299 0.283215 3 1 0 1.846502 -1.209509 1.078968 4 1 0 1.841568 1.217448 1.077648 5 6 0 0.454203 -1.452080 -0.506838 6 1 0 0.387044 -2.529649 -0.389063 7 1 0 0.077220 -1.070005 -1.447955 8 6 0 0.447903 1.452505 -0.508134 9 1 0 0.376567 2.529959 -0.391738 10 1 0 0.072563 1.067875 -1.448894 11 6 0 -1.638892 -0.688709 0.238054 12 1 0 -2.095787 -1.246480 -0.574177 13 1 0 -1.479020 -1.246513 1.153298 14 6 0 -1.640112 0.683845 0.239665 15 1 0 -1.480957 1.239624 1.156287 16 1 0 -2.099077 1.242696 -0.570655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421779 0.000000 3 H 1.088527 2.153004 0.000000 4 H 2.153034 1.088520 2.426962 0.000000 5 C 1.374341 2.453300 2.124174 3.400258 0.000000 6 H 2.144263 3.433896 2.455179 4.278740 1.086065 7 H 2.149043 2.767349 3.087905 3.837191 1.083420 8 C 2.453248 1.374379 3.400190 2.124208 2.904592 9 H 3.433869 2.144273 4.278704 2.455200 3.984458 10 H 2.767264 2.149042 3.837111 3.087906 2.717221 11 C 2.936437 3.251282 3.623029 4.056101 2.349180 12 H 3.540856 4.008494 4.275032 4.929729 2.559151 13 H 2.958409 3.505537 3.326559 4.135593 2.556494 14 C 3.250823 2.934807 4.055329 3.620641 3.083115 15 H 3.503393 2.956501 4.132338 3.323529 3.708921 16 H 4.008940 3.538905 4.929723 4.271560 3.712833 6 7 8 9 10 6 H 0.000000 7 H 1.829700 0.000000 8 C 3.984398 2.717301 0.000000 9 H 5.059619 3.763634 1.086068 0.000000 10 H 3.763551 2.137885 1.083443 1.829668 0.000000 11 C 2.808336 2.435786 3.081608 3.849485 2.976653 12 H 2.800935 2.348742 3.709345 4.517445 3.289850 13 H 2.739984 3.036372 3.709190 4.482419 3.812507 14 C 3.851130 2.978805 2.347307 2.806030 2.435563 15 H 4.481623 3.813709 2.556583 2.740755 3.038073 16 H 4.521544 3.294618 2.556372 2.796046 2.349019 11 12 13 14 15 11 C 0.000000 12 H 1.086085 0.000000 13 H 1.083686 1.834277 0.000000 14 C 1.372555 2.143860 2.141718 0.000000 15 H 2.141626 3.090831 2.486139 1.083704 0.000000 16 H 2.143853 2.489181 3.090736 1.086087 1.834233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2810299 3.3729080 2.2097476 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7853292378 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496049663 A.U. after 12 cycles Convg = 0.9353D-08 -V/T = 2.0059 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=4656112. 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= 1.11D+02 7.24D+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= 1.39D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-02 7.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-08 4.42D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.40D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 67.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406424 -0.001082798 -0.000208572 2 6 0.000409934 0.001076261 -0.000213432 3 1 -0.000077956 0.000034813 0.000107198 4 1 -0.000075390 -0.000035901 0.000108606 5 6 0.006822692 -0.002436029 -0.002592121 6 1 0.000511533 -0.000195150 -0.000155083 7 1 -0.000113849 -0.000103417 0.000426739 8 6 0.006840616 0.002471984 -0.002607406 9 1 0.000514210 0.000198567 -0.000153800 10 1 -0.000109764 0.000109982 0.000435202 11 6 -0.007704607 0.000974094 0.002538985 12 1 0.000077580 0.000047758 0.000066903 13 1 0.000080678 0.000081663 -0.000170806 14 6 -0.007735571 -0.001008828 0.002527167 15 1 0.000074361 -0.000080096 -0.000174139 16 1 0.000079109 -0.000052903 0.000064559 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735571 RMS 0.002313355 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 = 0.28599 NET REACTION COORDINATE UP TO THIS POINT = 0.57200 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298123 -0.711490 0.283231 2 6 0 1.295234 0.716302 0.282479 3 1 0 1.844656 -1.208725 1.082603 4 1 0 1.839765 1.216627 1.081285 5 6 0 0.472727 -1.458702 -0.513024 6 1 0 0.403799 -2.535835 -0.394119 7 1 0 0.071245 -1.070683 -1.440987 8 6 0 0.466469 1.459227 -0.514341 9 1 0 0.393364 2.536233 -0.396764 10 1 0 0.066626 1.068598 -1.441923 11 6 0 -1.659397 -0.684995 0.244675 12 1 0 -2.095859 -1.247803 -0.575103 13 1 0 -1.476155 -1.247365 1.152511 14 6 0 -1.660678 0.680038 0.246268 15 1 0 -1.478268 1.240511 1.155458 16 1 0 -2.099116 1.243939 -0.571697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427796 0.000000 3 H 1.088548 2.155874 0.000000 4 H 2.155899 1.088545 2.425357 0.000000 5 C 1.368804 2.457639 2.119128 3.401176 0.000000 6 H 2.141694 3.439308 2.453161 4.280162 1.085866 7 H 2.146434 2.767996 3.087483 3.836836 1.082988 8 C 2.457597 1.368835 3.401117 2.119155 2.917936 9 H 3.439286 2.141702 4.280127 2.453174 3.997414 10 H 2.767934 2.146428 3.836773 3.087477 2.723053 11 C 2.957891 3.270307 3.640715 4.069425 2.391377 12 H 3.541678 4.011566 4.275181 4.930129 2.577977 13 H 2.956253 3.506215 3.321772 4.131786 2.572317 14 C 3.269896 2.956356 4.068691 3.638445 3.114827 15 H 3.504203 2.954522 4.128667 3.318947 3.725045 16 H 4.011962 3.539722 4.930072 4.271753 3.731232 6 7 8 9 10 6 H 0.000000 7 H 1.831173 0.000000 8 C 3.997362 2.723108 0.000000 9 H 5.072079 3.768820 1.085869 0.000000 10 H 3.768755 2.139286 1.082993 1.831138 0.000000 11 C 2.844371 2.446494 3.113374 3.873188 2.983095 12 H 2.817813 2.340398 3.727898 4.532876 3.285336 13 H 2.754351 3.025210 3.725295 4.495661 3.804595 14 C 3.874790 2.985198 2.389647 2.842189 2.446333 15 H 4.494903 3.805803 2.572561 2.755231 3.026985 16 H 4.536828 3.289925 2.575241 2.813020 2.340614 11 12 13 14 15 11 C 0.000000 12 H 1.085950 0.000000 13 H 1.083515 1.835397 0.000000 14 C 1.365034 2.140234 2.137804 0.000000 15 H 2.137734 3.093213 2.487878 1.083527 0.000000 16 H 2.140235 2.491747 3.093149 1.085947 1.835355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2567040 3.3220446 2.1843652 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1748698872 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.497600279 A.U. after 11 cycles Convg = 0.8948D-08 -V/T = 2.0058 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=4656112. 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= 1.11D+02 7.37D+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= 1.42D+01 8.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-02 7.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-08 4.16D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.52D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 66.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632195 -0.001257191 -0.000202980 2 6 0.000633687 0.001254613 -0.000204637 3 1 -0.000043128 0.000039593 0.000119186 4 1 -0.000041948 -0.000040773 0.000119348 5 6 0.008679431 -0.003184663 -0.003245652 6 1 0.000726255 -0.000263837 -0.000225257 7 1 -0.000111096 -0.000139569 0.000429618 8 6 0.008698180 0.003229156 -0.003257671 9 1 0.000727100 0.000267354 -0.000224280 10 1 -0.000110117 0.000141205 0.000429403 11 6 -0.009889691 0.001105528 0.003204532 12 1 -0.000021246 0.000035269 0.000073807 13 1 0.000031482 0.000070370 -0.000142449 14 6 -0.009917848 -0.001149759 0.003198741 15 1 0.000025589 -0.000068486 -0.000142526 16 1 -0.000018844 -0.000038812 0.000070817 ------------------------------------------------------------------- Cartesian Forces: Max 0.009917848 RMS 0.002950258 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 = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 0.85800 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299447 -0.714184 0.282723 2 6 0 1.296558 0.718993 0.281969 3 1 0 1.844193 -1.207907 1.085524 4 1 0 1.839326 1.215788 1.084211 5 6 0 0.491056 -1.465439 -0.519328 6 1 0 0.422587 -2.542399 -0.399901 7 1 0 0.067068 -1.072545 -1.434794 8 6 0 0.484830 1.466054 -0.520671 9 1 0 0.412161 2.542883 -0.402532 10 1 0 0.062476 1.070477 -1.435738 11 6 0 -1.680076 -0.681997 0.251259 12 1 0 -2.098394 -1.248746 -0.575144 13 1 0 -1.475430 -1.247918 1.152183 14 6 0 -1.681406 0.676948 0.252847 15 1 0 -1.477685 1.241077 1.155117 16 1 0 -2.101607 1.244822 -0.571820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433179 0.000000 3 H 1.088578 2.158367 0.000000 4 H 2.158389 1.088575 2.423700 0.000000 5 C 1.364246 2.462246 2.114912 3.402668 0.000000 6 H 2.139447 3.444627 2.451188 4.281788 1.085723 7 H 2.144072 2.769211 3.086826 3.837024 1.082686 8 C 2.462210 1.364271 3.402617 2.114933 2.931500 9 H 3.444609 2.139457 4.281758 2.451201 4.010799 10 H 2.769155 2.144066 3.836967 3.086820 2.730267 11 C 2.979862 3.289994 3.659651 4.084310 2.433392 12 H 3.544999 4.016508 4.278257 4.932852 2.599101 13 H 2.956480 3.508551 3.320533 4.130627 2.590044 14 C 3.289623 2.978403 4.083611 3.657467 3.147327 15 H 3.506647 2.954891 4.127619 3.317865 3.742317 16 H 4.016854 3.543019 4.932749 4.274838 3.751023 6 7 8 9 10 6 H 0.000000 7 H 1.832449 0.000000 8 C 4.010755 2.730317 0.000000 9 H 5.085294 3.775708 1.085725 0.000000 10 H 3.775648 2.143027 1.082688 1.832424 0.000000 11 C 2.882064 2.459230 3.145920 3.899327 2.992258 12 H 2.838943 2.336508 3.747820 4.550729 3.284627 13 H 2.772565 3.017035 3.742553 4.511132 3.799664 14 C 3.900905 2.994331 2.431789 2.879975 2.459128 15 H 4.510411 3.800887 2.590433 2.773533 3.018896 16 H 4.554576 3.289083 2.596386 2.834194 2.336666 11 12 13 14 15 11 C 0.000000 12 H 1.085880 0.000000 13 H 1.083426 1.836231 0.000000 14 C 1.358947 2.137228 2.134559 0.000000 15 H 2.134510 3.094883 2.488998 1.083436 0.000000 16 H 2.137236 2.493572 3.094840 1.085876 1.836193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2314427 3.2700058 2.1581696 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5177519587 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499443392 A.U. after 11 cycles Convg = 0.6125D-08 -V/T = 2.0057 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=4656112. 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= 1.11D+02 7.47D+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= 1.43D+01 9.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-02 7.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-08 3.74D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-11 8.47D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.57D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 65.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860549 -0.001263229 -0.000150296 2 6 0.000860679 0.001263566 -0.000151309 3 1 0.000014691 0.000043784 0.000107829 4 1 0.000015616 -0.000044462 0.000108084 5 6 0.009679288 -0.003622076 -0.003610496 6 1 0.000905778 -0.000309530 -0.000285923 7 1 -0.000063065 -0.000188329 0.000389563 8 6 0.009694796 0.003667648 -0.003625305 9 1 0.000905922 0.000313557 -0.000285670 10 1 -0.000062241 0.000189312 0.000389299 11 6 -0.011178121 0.001027462 0.003567824 12 1 -0.000155728 0.000028058 0.000092432 13 1 -0.000057992 0.000062929 -0.000101775 14 6 -0.011203529 -0.001075281 0.003566731 15 1 -0.000063345 -0.000062141 -0.000101244 16 1 -0.000153298 -0.000031267 0.000090256 ------------------------------------------------------------------- Cartesian Forces: Max 0.011203529 RMS 0.003309675 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 = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 1.14401 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301093 -0.716554 0.282390 2 6 0 1.298204 0.721366 0.281635 3 1 0 1.845072 -1.207025 1.087755 4 1 0 1.840224 1.214896 1.086448 5 6 0 0.509148 -1.472209 -0.525671 6 1 0 0.443387 -2.549259 -0.406383 7 1 0 0.064758 -1.075593 -1.429570 8 6 0 0.502948 1.472908 -0.527042 9 1 0 0.432960 2.549831 -0.409014 10 1 0 0.060184 1.073531 -1.430523 11 6 0 -1.700873 -0.679619 0.257782 12 1 0 -2.103519 -1.249372 -0.574308 13 1 0 -1.476951 -1.248234 1.152376 14 6 0 -1.702245 0.674482 0.259373 15 1 0 -1.479322 1.241387 1.155313 16 1 0 -2.106691 1.245396 -0.571038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437923 0.000000 3 H 1.088618 2.160460 0.000000 4 H 2.160480 1.088615 2.421926 0.000000 5 C 1.360571 2.467007 2.111435 3.404589 0.000000 6 H 2.137493 3.449792 2.449238 4.283522 1.085629 7 H 2.142018 2.771041 3.086052 3.837833 1.082507 8 C 2.466974 1.360590 3.404543 2.111452 2.945125 9 H 3.449778 2.137506 4.283498 2.449256 4.024454 10 H 2.770980 2.142008 3.837771 3.086044 2.738818 11 C 3.002294 3.310255 3.679774 4.100640 2.475114 12 H 3.550945 4.023451 4.284345 4.937999 2.622604 13 H 2.959238 3.512691 3.322907 4.132192 2.609712 14 C 3.309917 3.000897 4.099969 3.677660 3.180384 15 H 3.510874 2.957767 4.129271 3.320366 3.760762 16 H 4.023752 3.548939 4.937853 4.280926 3.772274 6 7 8 9 10 6 H 0.000000 7 H 1.833566 0.000000 8 C 4.024418 2.738873 0.000000 9 H 5.099102 3.784284 1.085630 0.000000 10 H 3.784220 2.149129 1.082506 1.833549 0.000000 11 C 2.921390 2.474148 3.179017 3.927749 3.004202 12 H 2.864373 2.337327 3.769179 4.571104 3.287946 13 H 2.794654 3.012162 3.760992 4.528908 3.797992 14 C 3.929310 3.006259 2.473622 2.919379 2.474094 15 H 4.528212 3.799237 2.610233 2.795706 3.014100 16 H 4.574868 3.292303 2.619907 2.859656 2.337434 11 12 13 14 15 11 C 0.000000 12 H 1.085871 0.000000 13 H 1.083403 1.836852 0.000000 14 C 1.354103 2.134774 2.131913 0.000000 15 H 2.131880 3.095980 2.489625 1.083413 0.000000 16 H 2.134787 2.494772 3.095953 1.085865 1.836817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2056680 3.2170651 2.1313510 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8202675913 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.501439723 A.U. after 11 cycles Convg = 0.8444D-08 -V/T = 2.0057 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=4656112. 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= 1.11D+02 7.55D+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= 1.44D+01 9.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-02 7.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-08 3.38D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.60D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 65.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070028 -0.001167495 -0.000095769 2 6 0.001069857 0.001169932 -0.000096609 3 1 0.000077417 0.000048111 0.000084834 4 1 0.000078244 -0.000048356 0.000085056 5 6 0.010034668 -0.003796643 -0.003728884 6 1 0.001040867 -0.000331518 -0.000331527 7 1 0.000007266 -0.000238056 0.000323387 8 6 0.010047984 0.003841334 -0.003745391 9 1 0.001040768 0.000335916 -0.000331890 10 1 0.000007696 0.000238721 0.000323162 11 6 -0.011764252 0.000850707 0.003695772 12 1 -0.000296946 0.000024262 0.000116801 13 1 -0.000163397 0.000056210 -0.000056610 14 6 -0.011787262 -0.000899486 0.003698109 15 1 -0.000168057 -0.000056373 -0.000055732 16 1 -0.000294882 -0.000027266 0.000115291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011787262 RMS 0.003455787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28602 NET REACTION COORDINATE UP TO THIS POINT = 1.43003 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303067 -0.718620 0.282171 2 6 0 1.300177 0.723437 0.281414 3 1 0 1.847184 -1.206053 1.089354 4 1 0 1.842354 1.213922 1.088050 5 6 0 0.526976 -1.478934 -0.531969 6 1 0 0.466046 -2.556300 -0.413468 7 1 0 0.064291 -1.079775 -1.425427 8 6 0 0.520797 1.479712 -0.533370 9 1 0 0.455616 2.556965 -0.416111 10 1 0 0.059725 1.077717 -1.426386 11 6 0 -1.721745 -0.677761 0.264224 12 1 0 -2.111197 -1.249750 -0.572645 13 1 0 -1.480715 -1.248381 1.153114 14 6 0 -1.723153 0.672538 0.265822 15 1 0 -1.483183 1.241513 1.156064 16 1 0 -2.114336 1.245722 -0.569412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442060 0.000000 3 H 1.088668 2.162155 0.000000 4 H 2.162173 1.088666 2.419980 0.000000 5 C 1.357652 2.471815 2.108578 3.406781 0.000000 6 H 2.135786 3.454751 2.447281 4.285249 1.085574 7 H 2.140301 2.773498 3.085252 3.839287 1.082438 8 C 2.471784 1.357667 3.406739 2.108592 2.958653 9 H 3.454740 2.135802 4.285229 2.447306 4.038192 10 H 2.773426 2.140285 3.839214 3.085241 2.748594 11 C 3.025141 3.331015 3.700971 4.118247 2.516455 12 H 3.559496 4.032413 4.293359 4.945519 2.648422 13 H 2.964562 3.518705 3.328779 4.136419 2.631251 14 C 3.330705 3.023799 4.117599 3.698919 3.213781 15 H 3.516959 2.963192 4.133567 3.326348 3.780348 16 H 4.032676 3.557469 4.945336 4.289941 3.794955 6 7 8 9 10 6 H 0.000000 7 H 1.834556 0.000000 8 C 4.038163 2.748660 0.000000 9 H 5.113276 3.794434 1.085575 0.000000 10 H 3.794361 2.157496 1.082435 1.834547 0.000000 11 C 2.962196 2.491277 3.212450 3.958182 3.018857 12 H 2.893889 2.342836 3.791952 4.593921 3.295281 13 H 2.820409 3.010706 3.780577 4.548901 3.799672 14 C 3.959725 3.020908 2.515064 2.960259 2.491263 15 H 4.548220 3.800941 2.631893 2.821541 3.012713 16 H 4.597615 3.299563 2.645746 2.889206 2.342898 11 12 13 14 15 11 C 0.000000 12 H 1.085907 0.000000 13 H 1.083434 1.837323 0.000000 14 C 1.350301 2.132791 2.129787 0.000000 15 H 2.129766 3.096648 2.489897 1.083443 0.000000 16 H 2.132807 2.495476 3.096631 1.085900 1.837291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1798047 3.1635281 2.1041039 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0904513649 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503485881 A.U. after 12 cycles Convg = 0.4617D-08 -V/T = 2.0056 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=4656112. 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= 1.11D+02 7.61D+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= 1.45D+01 9.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-02 7.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.60D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.66D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 64.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001249569 -0.001024137 -0.000064252 2 6 0.001250302 0.001028007 -0.000065227 3 1 0.000133035 0.000052409 0.000058458 4 1 0.000133896 -0.000052298 0.000058586 5 6 0.009938004 -0.003767208 -0.003656964 6 1 0.001126546 -0.000331813 -0.000358529 7 1 0.000081879 -0.000280148 0.000247143 8 6 0.009949503 0.003809720 -0.003674140 9 1 0.001126517 0.000336481 -0.000359375 10 1 0.000081977 0.000280766 0.000246871 11 6 -0.011835341 0.000656162 0.003654414 12 1 -0.000423582 0.000021623 0.000140177 13 1 -0.000265350 0.000049100 -0.000013202 14 6 -0.011855659 -0.000704194 0.003658941 15 1 -0.000269266 -0.000049989 -0.000012114 16 1 -0.000422031 -0.000024482 0.000139214 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855659 RMS 0.003448370 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= -0.0006335177 Current lowest Hessian eigenvalue = 0.0001526887 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 = 0.28603 NET REACTION COORDINATE UP TO THIS POINT = 1.71606 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305376 -0.720410 0.282003 2 6 0 1.302488 0.725234 0.281244 3 1 0 1.850377 -1.204973 1.090396 4 1 0 1.845567 1.212848 1.089094 5 6 0 0.544525 -1.485542 -0.538152 6 1 0 0.490295 -2.563387 -0.421000 7 1 0 0.065567 -1.084980 -1.422387 8 6 0 0.538365 1.486394 -0.539583 9 1 0 0.479866 2.564149 -0.423665 10 1 0 0.061002 1.082927 -1.423353 11 6 0 -1.742665 -0.676320 0.270569 12 1 0 -2.121270 -1.249944 -0.570240 13 1 0 -1.486625 -1.248413 1.154387 14 6 0 -1.744106 0.671013 0.272177 15 1 0 -1.489175 1.241514 1.157354 16 1 0 -2.124382 1.245863 -0.567029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445646 0.000000 3 H 1.088728 2.163472 0.000000 4 H 2.163489 1.088726 2.417826 0.000000 5 C 1.355350 2.476579 2.106214 3.409097 0.000000 6 H 2.134276 3.459455 2.445287 4.286851 1.085549 7 H 2.138920 2.776545 3.084481 3.841347 1.082461 8 C 2.476548 1.355362 3.409056 2.106227 2.971942 9 H 3.459445 2.134295 4.286837 2.445321 4.051825 10 H 2.776460 2.138898 3.841261 3.084468 2.759421 11 C 3.048381 3.352227 3.723110 4.136949 2.557364 12 H 3.570522 4.043324 4.305080 4.955252 2.676378 13 H 2.972391 3.526586 3.337898 4.143136 2.654523 14 C 3.351939 3.047090 4.136317 3.721114 3.247337 15 H 3.524897 2.971110 4.140337 3.335564 3.800988 16 H 4.043553 3.568481 4.955035 4.301666 3.818962 6 7 8 9 10 6 H 0.000000 7 H 1.835444 0.000000 8 C 4.051802 2.759501 0.000000 9 H 5.127548 3.805947 1.085549 0.000000 10 H 3.805865 2.167913 1.082456 1.835441 0.000000 11 C 3.004231 2.510539 3.246040 3.990269 3.036040 12 H 2.927060 2.352791 3.816037 4.618950 3.306418 13 H 2.849424 3.012603 3.801222 4.570883 3.804608 14 C 3.991790 3.038088 2.556066 3.002368 2.510560 15 H 4.570205 3.805899 2.655274 2.850633 3.014672 16 H 4.622581 3.310642 2.673730 2.922420 2.352816 11 12 13 14 15 11 C 0.000000 12 H 1.085976 0.000000 13 H 1.083504 1.837693 0.000000 14 C 1.347335 2.131195 2.128095 0.000000 15 H 2.128082 3.097012 2.489930 1.083513 0.000000 16 H 2.131212 2.495811 3.097002 1.085969 1.837663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1542522 3.1096859 2.0766069 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3369849212 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505508708 A.U. after 12 cycles Convg = 0.5611D-08 -V/T = 2.0056 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=4656112. 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= 1.11D+02 7.66D+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= 1.46D+01 9.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-02 6.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-04 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.79D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.68D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 63.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397421 -0.000868201 -0.000061959 2 6 0.001399574 0.000873264 -0.000063528 3 1 0.000175536 0.000056130 0.000034013 4 1 0.000176517 -0.000055771 0.000034005 5 6 0.009546781 -0.003593412 -0.003454942 6 1 0.001162900 -0.000314547 -0.000366388 7 1 0.000149127 -0.000309178 0.000173195 8 6 0.009556453 0.003632864 -0.003471665 9 1 0.001163115 0.000319278 -0.000367554 10 1 0.000149011 0.000309911 0.000172843 11 6 -0.011553535 0.000482630 0.003500170 12 1 -0.000523337 0.000019165 0.000158547 13 1 -0.000351754 0.000041772 0.000024123 14 6 -0.011570642 -0.000528702 0.003505822 15 1 -0.000354946 -0.000043244 0.000025262 16 1 -0.000522222 -0.000021959 0.000158056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011570642 RMS 0.003337959 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 = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.00209 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308035 -0.721956 0.281828 2 6 0 1.305151 0.726790 0.281065 3 1 0 1.854479 -1.203778 1.090975 4 1 0 1.849692 1.211663 1.089670 5 6 0 0.561798 -1.491971 -0.544167 6 1 0 0.515776 -2.570384 -0.428795 7 1 0 0.068439 -1.091046 -1.420395 8 6 0 0.555654 1.492894 -0.545628 9 1 0 0.505352 2.571246 -0.431488 10 1 0 0.063870 1.089002 -1.421371 11 6 0 -1.763628 -0.675207 0.276805 12 1 0 -2.133500 -1.250009 -0.567195 13 1 0 -1.494521 -1.248375 1.156157 14 6 0 -1.765097 0.669817 0.278424 15 1 0 -1.497138 1.241434 1.159145 16 1 0 -2.136592 1.245873 -0.563997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448748 0.000000 3 H 1.088794 2.164441 0.000000 4 H 2.164459 1.088792 2.415447 0.000000 5 C 1.353536 2.481225 2.104226 3.411412 0.000000 6 H 2.132919 3.463866 2.443243 4.288234 1.085543 7 H 2.137847 2.780099 3.083768 3.843925 1.082552 8 C 2.481193 1.353545 3.411372 2.104239 2.984872 9 H 3.463856 2.132940 4.288222 2.443284 4.065171 10 H 2.780000 2.137818 3.843827 3.083753 2.771072 11 C 3.072023 3.373873 3.746059 4.156575 2.597828 12 H 3.583831 4.056058 4.319218 4.966976 2.706236 13 H 2.982597 3.536273 3.349931 4.152104 2.679345 14 C 3.373601 3.070778 4.155951 3.744118 3.280918 15 H 3.534626 2.981394 4.149343 3.347683 3.822564 16 H 4.056257 3.581784 4.966726 4.315814 3.844151 6 7 8 9 10 6 H 0.000000 7 H 1.836252 0.000000 8 C 4.065153 2.771163 0.000000 9 H 5.141641 3.818536 1.085542 0.000000 10 H 3.818446 2.180053 1.082546 1.836252 0.000000 11 C 3.047171 2.531775 3.279654 4.023607 3.055485 12 H 2.963311 2.366803 3.841293 4.645853 3.320998 13 H 2.881158 3.017651 3.822806 4.594520 3.812554 14 C 4.025101 3.057529 2.596614 3.045382 2.531826 15 H 4.593836 3.813859 2.680194 2.882443 3.019776 16 H 4.649425 3.325173 2.703618 2.958723 2.366799 11 12 13 14 15 11 C 0.000000 12 H 1.086066 0.000000 13 H 1.083605 1.837998 0.000000 14 C 1.345025 2.129911 2.126754 0.000000 15 H 2.126747 3.097175 2.489812 1.083613 0.000000 16 H 2.129929 2.495885 3.097169 1.086058 1.837971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1293563 3.0557827 2.0490087 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5680584926 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.507459025 A.U. after 12 cycles Convg = 0.5217D-08 -V/T = 2.0056 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=4656112. 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= 1.12D+02 7.71D+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= 1.46D+01 9.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-02 6.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-04 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-08 3.96D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-11 7.42D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.70D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 63.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516772 -0.000719785 -0.000083621 2 6 0.001520447 0.000725750 -0.000085971 3 1 0.000203484 0.000058725 0.000014272 4 1 0.000204620 -0.000058179 0.000014099 5 6 0.008979911 -0.003327001 -0.003176848 6 1 0.001154655 -0.000285190 -0.000357278 7 1 0.000203355 -0.000323212 0.000108779 8 6 0.008987768 0.003363113 -0.003192329 9 1 0.001155138 0.000289781 -0.000358623 10 1 0.000203055 0.000324086 0.000108360 11 6 -0.011047896 0.000343414 0.003277723 12 1 -0.000592092 0.000016726 0.000170273 13 1 -0.000416895 0.000034829 0.000053111 14 6 -0.011061624 -0.000386939 0.003283705 15 1 -0.000419408 -0.000036685 0.000054242 16 1 -0.000591290 -0.000019432 0.000170107 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061624 RMS 0.003164170 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 = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.28814 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311066 -0.723292 0.281600 2 6 0 1.308191 0.728137 0.280832 3 1 0 1.859320 -1.202472 1.091188 4 1 0 1.854562 1.210371 1.089876 5 6 0 0.578807 -1.498172 -0.549979 6 1 0 0.542081 -2.577163 -0.436660 7 1 0 0.072747 -1.097779 -1.419356 8 6 0 0.572676 1.499164 -0.551469 9 1 0 0.531667 2.578129 -0.439386 10 1 0 0.068170 1.095749 -1.420343 11 6 0 -1.784646 -0.674346 0.282927 12 1 0 -2.147624 -1.249988 -0.563618 13 1 0 -1.504203 -1.248295 1.158367 14 6 0 -1.786137 0.668873 0.284558 15 1 0 -1.506876 1.241305 1.161377 16 1 0 -2.150699 1.245795 -0.560426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451432 0.000000 3 H 1.088865 2.165103 0.000000 4 H 2.165121 1.088863 2.412848 0.000000 5 C 1.352098 2.485700 2.102518 3.413632 0.000000 6 H 2.131684 3.467958 2.441150 4.289328 1.085546 7 H 2.137037 2.784050 3.083121 3.846904 1.082695 8 C 2.485665 1.352105 3.413591 2.102533 2.997342 9 H 3.467948 2.131706 4.289319 2.441199 4.078074 10 H 2.783938 2.137004 3.846794 3.083105 2.783291 11 C 3.096099 3.395969 3.769707 4.176979 2.637865 12 H 3.599214 4.070471 4.335463 4.980452 2.737737 13 H 2.995011 3.547663 3.364506 4.163056 2.705515 14 C 3.395704 3.094898 4.176355 3.767817 3.314438 15 H 3.546046 2.993877 4.160318 3.362340 3.844937 16 H 4.070643 3.597167 4.980170 4.332074 3.870357 6 7 8 9 10 6 H 0.000000 7 H 1.836993 0.000000 8 C 4.078058 2.783391 0.000000 9 H 5.155303 3.831872 1.085546 0.000000 10 H 3.831776 2.193533 1.082688 1.836996 0.000000 11 C 3.090659 2.554794 3.313205 4.057787 3.076896 12 H 3.002003 2.384429 3.867560 4.674240 3.338593 13 H 2.915009 3.025571 3.845191 4.619427 3.823172 14 C 4.059250 3.078934 2.636726 3.088943 2.554871 15 H 4.618727 3.824487 2.706449 2.916367 3.027744 16 H 4.677755 3.342725 2.735151 2.997475 2.384398 11 12 13 14 15 11 C 0.000000 12 H 1.086166 0.000000 13 H 1.083725 1.838267 0.000000 14 C 1.343221 2.128874 2.125691 0.000000 15 H 2.125687 3.097209 2.489603 1.083733 0.000000 16 H 2.128891 2.495787 3.097206 1.086159 1.838242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1053934 3.0020033 2.0214233 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7906232057 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509305754 A.U. after 12 cycles Convg = 0.3611D-08 -V/T = 2.0057 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=4656112. 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= 1.12D+02 7.75D+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= 1.46D+01 9.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-02 6.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-04 2.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-08 4.12D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.70D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612153 -0.000588326 -0.000119766 2 6 0.001617068 0.000594966 -0.000122898 3 1 0.000218211 0.000059736 0.000000175 4 1 0.000219512 -0.000059064 -0.000000178 5 6 0.008319686 -0.003008185 -0.002863762 6 1 0.001109798 -0.000249377 -0.000334974 7 1 0.000243450 -0.000323185 0.000056101 8 6 0.008325979 0.003040951 -0.002877671 9 1 0.001110521 0.000253700 -0.000336394 10 1 0.000242956 0.000324176 0.000055709 11 6 -0.010412381 0.000238466 0.003019638 12 1 -0.000631573 0.000014406 0.000175403 13 1 -0.000459734 0.000028690 0.000073305 14 6 -0.010423010 -0.000279169 0.003025486 15 1 -0.000461663 -0.000030772 0.000074377 16 1 -0.000630970 -0.000017013 0.000175447 ------------------------------------------------------------------- Cartesian Forces: Max 0.010423010 RMS 0.002955485 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 2.57419 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314501 -0.724449 0.281286 2 6 0 1.311636 0.729309 0.280511 3 1 0 1.864746 -1.201067 1.091133 4 1 0 1.860022 1.208985 1.089810 5 6 0 0.595563 -1.504105 -0.555570 6 1 0 0.568792 -2.583621 -0.444416 7 1 0 0.078350 -1.104980 -1.419167 8 6 0 0.589445 1.505162 -0.557087 9 1 0 0.558396 2.584691 -0.447177 10 1 0 0.073759 1.102970 -1.420164 11 6 0 -1.805740 -0.673677 0.288931 12 1 0 -2.163388 -1.249913 -0.559610 13 1 0 -1.515458 -1.248194 1.160949 14 6 0 -1.807250 0.668123 0.290574 15 1 0 -1.518175 1.241148 1.163981 16 1 0 -2.166450 1.245659 -0.556418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453760 0.000000 3 H 1.088938 2.165500 0.000000 4 H 2.165518 1.088936 2.410057 0.000000 5 C 1.350949 2.489965 2.101020 3.415697 0.000000 6 H 2.130551 3.471720 2.439029 4.290103 1.085554 7 H 2.136449 2.788282 3.082540 3.850164 1.082872 8 C 2.489928 1.350955 3.415655 2.101037 3.009274 9 H 3.471709 2.130574 4.290095 2.439084 4.090402 10 H 2.788160 2.136413 3.850044 3.082523 2.795826 11 C 3.120663 3.418549 3.793960 4.198051 2.677508 12 H 3.616481 4.086431 4.353528 4.995458 2.770640 13 H 3.009448 3.560639 3.381253 4.175722 2.732825 14 C 3.418285 3.119503 4.197419 3.792123 3.347842 15 H 3.559041 3.008377 4.172994 3.379165 3.867965 16 H 4.086574 3.614437 4.995141 4.350160 3.897425 6 7 8 9 10 6 H 0.000000 7 H 1.837676 0.000000 8 C 4.090388 2.795934 0.000000 9 H 5.168324 3.845632 1.085554 0.000000 10 H 3.845530 2.207956 1.082864 1.837682 0.000000 11 C 3.134340 2.579422 3.346640 4.092427 3.100000 12 H 3.042509 2.405252 3.894681 4.703716 3.358786 13 H 2.950366 3.036072 3.868234 4.645207 3.836108 14 C 4.093852 3.102031 2.676436 3.132697 2.579518 15 H 4.644484 3.837430 2.733833 2.951794 3.038282 16 H 4.707173 3.362881 2.768086 3.038046 2.405193 11 12 13 14 15 11 C 0.000000 12 H 1.086270 0.000000 13 H 1.083858 1.838516 0.000000 14 C 1.341802 2.128029 2.124845 0.000000 15 H 2.124844 3.097168 2.489345 1.083864 0.000000 16 H 2.128046 2.495576 3.097167 1.086263 1.838492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0825688 2.9484773 1.9939331 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0100943319 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.511030804 A.U. after 11 cycles Convg = 0.8622D-08 -V/T = 2.0057 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=4656112. 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= 1.12D+02 7.79D+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= 1.46D+01 9.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-02 6.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-04 2.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-08 4.29D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-11 7.16D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-15 1.68D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 62.55 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 0.001687219 -0.000476414 -0.000161372 2 6 0.001692846 0.000483541 -0.000165182 3 1 0.000222182 0.000058946 -0.000008547 4 1 0.000223636 -0.000058201 -0.000009076 5 6 0.007619152 -0.002665865 -0.002543230 6 1 0.001037822 -0.000211829 -0.000303647 7 1 0.000270858 -0.000311399 0.000014633 8 6 0.007624245 0.002695468 -0.002555518 9 1 0.001038728 0.000215773 -0.000305085 10 1 0.000270183 0.000312506 0.000014321 11 6 -0.009710227 0.000161688 0.002747665 12 1 -0.000646627 0.000012325 0.000174920 13 1 -0.000482078 0.000023486 0.000085450 14 6 -0.009718245 -0.000199511 0.002753148 15 1 -0.000483543 -0.000025684 0.000086427 16 1 -0.000646150 -0.000014830 0.000175095 ------------------------------------------------------------------- Cartesian Forces: Max 0.009718245 RMS 0.002730867 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 2.86024 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318374 -0.725454 0.280863 2 6 0 1.315523 0.730330 0.280078 3 1 0 1.870625 -1.199588 1.090902 4 1 0 1.865941 1.207526 1.089563 5 6 0 0.612078 -1.509734 -0.560929 6 1 0 0.595518 -2.589681 -0.451904 7 1 0 0.085139 -1.112460 -1.419739 8 6 0 0.605971 1.510855 -0.562472 9 1 0 0.585144 2.590854 -0.454704 10 1 0 0.080529 1.110475 -1.420745 11 6 0 -1.826938 -0.673157 0.294816 12 1 0 -2.180580 -1.249803 -0.555255 13 1 0 -1.528071 -1.248085 1.163829 14 6 0 -1.828464 0.667521 0.296470 15 1 0 -1.530826 1.240976 1.166884 16 1 0 -2.183628 1.245486 -0.552060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455787 0.000000 3 H 1.089012 2.165677 0.000000 4 H 2.165696 1.089010 2.407119 0.000000 5 C 1.350023 2.493996 2.099685 3.417572 0.000000 6 H 2.129509 3.475151 2.436905 4.290557 1.085563 7 H 2.136045 2.792687 3.082023 3.853594 1.083072 8 C 2.493955 1.350028 3.417528 2.099704 3.020595 9 H 3.475139 2.129533 4.290549 2.436965 4.102052 10 H 2.792555 2.136006 3.853466 3.082006 2.808437 11 C 3.145777 3.441664 3.818750 4.219710 2.716792 12 H 3.635480 4.103833 4.373170 5.011809 2.804734 13 H 3.025726 3.575076 3.399824 4.189852 2.761067 14 C 3.441396 3.144656 4.219060 3.816966 3.381096 15 H 3.573489 3.024712 4.187122 3.397812 3.891501 16 H 4.103948 3.633442 5.011455 4.369826 3.925212 6 7 8 9 10 6 H 0.000000 7 H 1.838306 0.000000 8 C 4.102040 2.808550 0.000000 9 H 5.180546 3.859512 1.085562 0.000000 10 H 3.859406 2.222940 1.083063 1.838313 0.000000 11 C 3.177884 2.605518 3.379926 4.127189 3.124568 12 H 3.084262 2.428925 3.922518 4.733919 3.381213 13 H 2.986654 3.048879 3.891786 4.671486 3.851029 14 C 4.128572 3.126593 2.715781 3.176315 2.605626 15 H 4.670733 3.852354 2.762138 2.988152 3.051118 16 H 4.737319 3.385275 2.802212 3.079869 2.428837 11 12 13 14 15 11 C 0.000000 12 H 1.086373 0.000000 13 H 1.083996 1.838756 0.000000 14 C 1.340680 2.127335 2.124168 0.000000 15 H 2.124169 3.097084 2.489065 1.084002 0.000000 16 H 2.127350 2.495293 3.097084 1.086366 1.838734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0610315 2.8952931 1.9665963 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2305009952 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512625160 A.U. after 11 cycles Convg = 0.5139D-08 -V/T = 2.0057 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=4656112. 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= 1.12D+02 7.83D+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= 1.46D+01 8.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-02 6.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-04 2.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-08 4.46D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-11 7.00D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-15 1.70D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 62.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744326 -0.000383139 -0.000201551 2 6 0.001750049 0.000390497 -0.000205795 3 1 0.000218161 0.000056362 -0.000012816 4 1 0.000219702 -0.000055582 -0.000013497 5 6 0.006911739 -0.002319634 -0.002232424 6 1 0.000948081 -0.000175762 -0.000267282 7 1 0.000287625 -0.000290270 -0.000016696 8 6 0.006915974 0.002346347 -0.002243167 9 1 0.000949114 0.000179322 -0.000268683 10 1 0.000286833 0.000291518 -0.000016999 11 6 -0.008982370 0.000106059 0.002475401 12 1 -0.000642982 0.000010547 0.000170167 13 1 -0.000487130 0.000019160 0.000090827 14 6 -0.008988302 -0.000141110 0.002480398 15 1 -0.000488223 -0.000021382 0.000091710 16 1 -0.000642597 -0.000012931 0.000170406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008988302 RMS 0.002502487 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 3.14629 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322727 -0.726331 0.280317 2 6 0 1.319890 0.731225 0.279521 3 1 0 1.876851 -1.198065 1.090575 4 1 0 1.872213 1.206027 1.089214 5 6 0 0.628353 -1.515025 -0.566054 6 1 0 0.621905 -2.595284 -0.459005 7 1 0 0.093026 -1.120023 -1.420985 8 6 0 0.622255 1.516209 -0.567623 9 1 0 0.611560 2.596560 -0.461845 10 1 0 0.088393 1.118070 -1.422001 11 6 0 -1.848268 -0.672752 0.300580 12 1 0 -2.199031 -1.249673 -0.550622 13 1 0 -1.541842 -1.247977 1.166934 14 6 0 -1.849806 0.667032 0.302246 15 1 0 -1.544627 1.240802 1.170011 16 1 0 -2.202068 1.245289 -0.547421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457560 0.000000 3 H 1.089085 2.165681 0.000000 4 H 2.165700 1.089082 2.404096 0.000000 5 C 1.349272 2.497771 2.098483 3.419243 0.000000 6 H 2.128552 3.478256 2.434812 4.290713 1.085570 7 H 2.135786 2.797148 3.081567 3.857086 1.083285 8 C 2.497729 1.349276 3.419198 2.098503 3.031240 9 H 3.478243 2.128575 4.290705 2.434875 4.112940 10 H 2.797013 2.135746 3.856955 3.081550 2.820885 11 C 3.171512 3.465374 3.844030 4.241902 2.755745 12 H 3.656107 4.122608 4.394202 5.029369 2.839850 13 H 3.043675 3.590857 3.419911 4.205229 2.790038 14 C 3.465099 3.170427 4.241229 3.842299 3.414175 15 H 3.589274 3.042712 4.202487 3.417972 3.915399 16 H 4.122694 3.654077 5.028975 4.390886 3.953601 6 7 8 9 10 6 H 0.000000 7 H 1.838889 0.000000 8 C 4.112928 2.820999 0.000000 9 H 5.191856 3.873218 1.085570 0.000000 10 H 3.873112 2.238099 1.083276 1.838895 0.000000 11 C 3.221003 2.632957 3.413036 4.161784 3.150394 12 H 3.126779 2.455172 3.950955 4.764537 3.405556 13 H 3.023362 3.063738 3.915703 4.697928 3.867613 14 C 4.163120 3.152410 2.754789 3.219509 2.633074 15 H 4.697139 3.868936 2.791165 3.024926 3.065998 16 H 4.767876 3.409585 2.837359 3.122460 2.455052 11 12 13 14 15 11 C 0.000000 12 H 1.086470 0.000000 13 H 1.084135 1.838994 0.000000 14 C 1.339786 2.126758 2.123626 0.000000 15 H 2.123628 3.096980 2.488783 1.084141 0.000000 16 H 2.126772 2.494965 3.096980 1.086463 1.838973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0408982 2.8425125 1.9394569 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4548927131 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514086146 A.U. after 11 cycles Convg = 0.4876D-08 -V/T = 2.0058 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=4656112. 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= 1.12D+02 7.86D+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= 1.46D+01 8.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-02 7.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-08 4.63D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.72D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 61.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001784871 -0.000306239 -0.000235475 2 6 0.001790056 0.000313615 -0.000239882 3 1 0.000208897 0.000052162 -0.000013937 4 1 0.000210406 -0.000051389 -0.000014694 5 6 0.006219044 -0.001981908 -0.001941346 6 1 0.000848727 -0.000143006 -0.000229517 7 1 0.000295265 -0.000262051 -0.000038903 8 6 0.006222745 0.002006041 -0.001950671 9 1 0.000849850 0.000146147 -0.000230805 10 1 0.000294510 0.000263464 -0.000039266 11 6 -0.008255344 0.000065658 0.002211228 12 1 -0.000625929 0.000009037 0.000162405 13 1 -0.000478512 0.000015597 0.000090881 14 6 -0.008259666 -0.000098019 0.002215651 15 1 -0.000479314 -0.000017795 0.000091653 16 1 -0.000625607 -0.000011313 0.000162679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008259666 RMS 0.002278143 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 3.43235 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327603 -0.727099 0.279642 2 6 0 1.324779 0.732012 0.278835 3 1 0 1.883359 -1.196538 1.090210 4 1 0 1.878766 1.204524 1.088825 5 6 0 0.644383 -1.519941 -0.570944 6 1 0 0.647648 -2.600391 -0.465642 7 1 0 0.101919 -1.127466 -1.422811 8 6 0 0.638296 1.521188 -0.572537 9 1 0 0.637336 2.601768 -0.468520 10 1 0 0.097263 1.125554 -1.423840 11 6 0 -1.869756 -0.672438 0.306219 12 1 0 -2.218616 -1.249529 -0.545764 13 1 0 -1.556586 -1.247878 1.170188 14 6 0 -1.871303 0.666634 0.307896 15 1 0 -1.559395 1.240631 1.173287 16 1 0 -2.221641 1.245075 -0.542557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459114 0.000000 3 H 1.089155 2.165559 0.000000 4 H 2.165578 1.089152 2.401067 0.000000 5 C 1.348660 2.501271 2.097399 3.420708 0.000000 6 H 2.127677 3.481044 2.432789 4.290618 1.085575 7 H 2.135636 2.801544 3.081164 3.860529 1.083504 8 C 2.501229 1.348663 3.420664 2.097419 3.041135 9 H 3.481030 2.127699 4.290610 2.432850 4.122987 10 H 2.801413 2.135597 3.860401 3.081149 2.832916 11 C 3.197936 3.489740 3.869780 4.264608 2.794382 12 H 3.678301 4.142719 4.416494 5.048050 2.875851 13 H 3.063140 3.607872 3.441258 4.221675 2.819544 14 C 3.489454 3.196883 4.263908 3.868100 3.447049 15 H 3.606289 3.062221 4.218916 3.439389 3.939510 16 H 4.142779 3.676277 5.047616 4.413207 3.982489 6 7 8 9 10 6 H 0.000000 7 H 1.839430 0.000000 8 C 4.122976 2.833025 0.000000 9 H 5.202170 3.886454 1.085575 0.000000 10 H 3.886353 2.253025 1.083494 1.839435 0.000000 11 C 3.263449 2.661596 3.445944 4.195969 3.177270 12 H 3.169656 2.483745 3.979891 4.795302 3.431521 13 H 3.060046 3.080386 3.939838 4.724239 3.885535 14 C 4.197253 3.179268 2.793476 3.262029 2.661723 15 H 4.723408 3.886846 2.820720 3.061675 3.082666 16 H 4.798578 3.435510 2.873391 3.165414 2.483598 11 12 13 14 15 11 C 0.000000 12 H 1.086560 0.000000 13 H 1.084274 1.839233 0.000000 14 C 1.339074 2.126275 2.123194 0.000000 15 H 2.123197 3.096871 2.488513 1.084279 0.000000 16 H 2.126288 2.494609 3.096871 1.086554 1.839214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0222752 2.7901831 1.9125514 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6857438504 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515415560 A.U. after 11 cycles Convg = 0.6854D-08 -V/T = 2.0058 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=4656112. 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= 1.13D+02 7.89D+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= 1.45D+01 8.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-02 7.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-04 2.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-08 4.79D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-11 7.16D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-15 1.78D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 61.65 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 0.001809363 -0.000243224 -0.000260257 2 6 0.001813639 0.000250419 -0.000264460 3 1 0.000196963 0.000046641 -0.000013306 4 1 0.000198295 -0.000045903 -0.000014028 5 6 0.005555822 -0.001660370 -0.001675332 6 1 0.000746389 -0.000114298 -0.000193348 7 1 0.000294788 -0.000229136 -0.000053024 8 6 0.005559262 0.001682210 -0.001683406 9 1 0.000747557 0.000117039 -0.000194445 10 1 0.000294213 0.000230664 -0.000053499 11 6 -0.007547034 0.000036815 0.001960557 12 1 -0.000599729 0.000007750 0.000152773 13 1 -0.000459699 0.000012746 0.000086887 14 6 -0.007550094 -0.000066577 0.001964301 15 1 -0.000460282 -0.000014857 0.000087548 16 1 -0.000599453 -0.000009917 0.000153037 ------------------------------------------------------------------- Cartesian Forces: Max 0.007550094 RMS 0.002062979 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 3.71840 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333044 -0.727773 0.278842 2 6 0 1.330232 0.732707 0.278024 3 1 0 1.890123 -1.195051 1.089839 4 1 0 1.885572 1.203063 1.088431 5 6 0 0.660157 -1.524441 -0.575602 6 1 0 0.672491 -2.604972 -0.471784 7 1 0 0.111702 -1.134583 -1.425107 8 6 0 0.654079 1.525751 -0.577217 9 1 0 0.662217 2.606446 -0.474697 10 1 0 0.107030 1.132722 -1.426155 11 6 0 -1.891419 -0.672197 0.311727 12 1 0 -2.239239 -1.249381 -0.540724 13 1 0 -1.572130 -1.247790 1.173521 14 6 0 -1.892974 0.666308 0.313414 15 1 0 -1.574959 1.240468 1.176639 16 1 0 -2.242253 1.244852 -0.537509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460483 0.000000 3 H 1.089220 2.165358 0.000000 4 H 2.165375 1.089218 2.398119 0.000000 5 C 1.348159 2.504475 2.096427 3.421977 0.000000 6 H 2.126887 3.483524 2.430879 4.290335 1.085577 7 H 2.135559 2.805752 3.080810 3.863816 1.083721 8 C 2.504436 1.348161 3.421935 2.096445 3.050198 9 H 3.483511 2.126906 4.290327 2.430936 4.132120 10 H 2.805631 2.135523 3.863699 3.080795 2.844276 11 C 3.225110 3.514815 3.896010 4.287835 2.832704 12 H 3.702022 4.164150 4.439968 5.067809 2.912623 13 H 3.083975 3.626015 3.463666 4.239059 2.849398 14 C 3.514520 3.224084 4.287110 3.894376 3.479685 15 H 3.624430 3.083093 4.236282 3.461857 3.963687 16 H 4.164184 3.700005 5.067339 4.436707 4.011785 6 7 8 9 10 6 H 0.000000 7 H 1.839932 0.000000 8 C 4.132109 2.844375 0.000000 9 H 5.211429 3.898928 1.085577 0.000000 10 H 3.898837 2.267310 1.083711 1.839936 0.000000 11 C 3.305019 2.691261 3.478615 4.229541 3.204960 12 H 3.212562 2.514406 4.009236 4.825992 3.458812 13 H 3.096336 3.098543 3.964040 4.750164 3.904449 14 C 4.230771 3.206928 2.831845 3.303672 2.691404 15 H 4.749289 3.905736 2.850616 3.098025 3.100844 16 H 4.829203 3.462751 2.910193 3.208399 2.514239 11 12 13 14 15 11 C 0.000000 12 H 1.086643 0.000000 13 H 1.084408 1.839476 0.000000 14 C 1.338507 2.125868 2.122851 0.000000 15 H 2.122854 3.096765 2.488262 1.084413 0.000000 16 H 2.125879 2.494237 3.096764 1.086637 1.839458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0052682 2.7383488 1.8859149 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9252587068 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516618456 A.U. after 11 cycles Convg = 0.9538D-08 -V/T = 2.0058 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=4656112. 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= 1.13D+02 7.92D+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= 1.45D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-02 7.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-04 2.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 4.94D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.83D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 61.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001817723 -0.000191880 -0.000274805 2 6 0.001820992 0.000198806 -0.000278458 3 1 0.000184451 0.000040205 -0.000012132 4 1 0.000185496 -0.000039522 -0.000012721 5 6 0.004932713 -0.001360670 -0.001436726 6 1 0.000646391 -0.000089813 -0.000160831 7 1 0.000287097 -0.000194116 -0.000060294 8 6 0.004936215 0.001380389 -0.001443705 9 1 0.000647534 0.000092177 -0.000161699 10 1 0.000286775 0.000195652 -0.000060871 11 6 -0.006870075 0.000016833 0.001727085 12 1 -0.000567797 0.000006631 0.000142156 13 1 -0.000433700 0.000010577 0.000080020 14 6 -0.006872131 -0.000044030 0.001730046 15 1 -0.000434138 -0.000012546 0.000080564 16 1 -0.000567546 -0.000008693 0.000142372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872131 RMS 0.001860530 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 4.00446 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339087 -0.728366 0.277925 2 6 0 1.336284 0.733322 0.277096 3 1 0 1.897160 -1.193651 1.089464 4 1 0 1.892643 1.201689 1.088037 5 6 0 0.675656 -1.528485 -0.580028 6 1 0 0.696238 -2.609008 -0.477443 7 1 0 0.122234 -1.141189 -1.427749 8 6 0 0.669590 1.529857 -0.581666 9 1 0 0.686002 2.610574 -0.480385 10 1 0 0.117555 1.139385 -1.428821 11 6 0 -1.913270 -0.672015 0.317097 12 1 0 -2.260828 -1.249231 -0.535531 13 1 0 -1.588305 -1.247712 1.176859 14 6 0 -1.914829 0.666039 0.318793 15 1 0 -1.591151 1.240315 1.179996 16 1 0 -2.263830 1.244624 -0.532311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461691 0.000000 3 H 1.089280 2.165121 0.000000 4 H 2.165137 1.089279 2.395344 0.000000 5 C 1.347745 2.507362 2.095565 3.423062 0.000000 6 H 2.126182 3.485708 2.429125 4.289933 1.085576 7 H 2.135528 2.809663 3.080500 3.866860 1.083930 8 C 2.507328 1.347746 3.423025 2.095581 3.058349 9 H 3.485696 2.126198 4.289925 2.429174 4.140272 10 H 2.809558 2.135495 3.866757 3.080485 2.854726 11 C 3.253081 3.540645 3.922758 4.311622 2.870699 12 H 3.727251 4.186896 4.464590 5.088645 2.950067 13 H 3.106031 3.645174 3.486980 4.257283 2.879411 14 C 3.540340 3.252077 4.310875 3.921161 3.512041 15 H 3.643587 3.105180 4.254491 3.485222 3.987775 16 H 4.186906 3.725237 5.088141 4.461350 4.041410 6 7 8 9 10 6 H 0.000000 7 H 1.840395 0.000000 8 C 4.140263 2.854811 0.000000 9 H 5.219593 3.910379 1.085577 0.000000 10 H 3.910300 2.280580 1.083920 1.840397 0.000000 11 C 3.345559 2.721743 3.511008 4.262345 3.233210 12 H 3.255242 2.546901 4.038912 4.856434 3.487142 13 H 3.131929 3.117895 3.988156 4.775490 3.923998 14 C 4.263519 3.235136 2.869884 3.344283 2.721910 15 H 4.774571 3.925249 2.880666 3.133672 3.120222 16 H 4.859577 3.491019 2.947669 3.251158 2.546724 11 12 13 14 15 11 C 0.000000 12 H 1.086716 0.000000 13 H 1.084537 1.839720 0.000000 14 C 1.338056 2.125522 2.122579 0.000000 15 H 2.122582 3.096666 2.488030 1.084542 0.000000 16 H 2.125533 2.493859 3.096665 1.086710 1.839704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9899754 2.6870593 1.8595826 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1754881748 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.517702203 A.U. after 12 cycles Convg = 0.2382D-08 -V/T = 2.0059 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=4656112. 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= 1.13D+02 7.94D+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= 1.44D+01 8.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-02 7.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-04 2.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 5.08D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-15 1.89D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001809649 -0.000150356 -0.000279635 2 6 0.001812094 0.000157001 -0.000282506 3 1 0.000172779 0.000033357 -0.000011282 4 1 0.000173504 -0.000032737 -0.000011684 5 6 0.004356182 -0.001088027 -0.001225494 6 1 0.000552893 -0.000069391 -0.000133006 7 1 0.000273331 -0.000159466 -0.000062060 8 6 0.004360070 0.001105669 -0.001231526 9 1 0.000553941 0.000071420 -0.000133657 10 1 0.000273237 0.000160900 -0.000062690 11 6 -0.006232135 0.000003540 0.001512951 12 1 -0.000532938 0.000005649 0.000131307 13 1 -0.000403074 0.000009066 0.000071181 14 6 -0.006233412 -0.000028166 0.001515060 15 1 -0.000403420 -0.000010848 0.000071596 16 1 -0.000532701 -0.000007612 0.000131447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006233412 RMS 0.001672836 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 4.29051 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345756 -0.728887 0.276902 2 6 0 1.342960 0.733868 0.276064 3 1 0 1.904523 -1.192378 1.089060 4 1 0 1.900033 1.200443 1.087619 5 6 0 0.690858 -1.532042 -0.584226 6 1 0 0.718764 -2.612492 -0.482658 7 1 0 0.133341 -1.147137 -1.430603 8 6 0 0.684808 1.533475 -0.585884 9 1 0 0.708568 2.614147 -0.485626 10 1 0 0.128665 1.145393 -1.431703 11 6 0 -1.935308 -0.671879 0.322321 12 1 0 -2.283337 -1.249086 -0.530204 13 1 0 -1.604943 -1.247641 1.180133 14 6 0 -1.936871 0.665816 0.324022 15 1 0 -1.607804 1.240169 1.183283 16 1 0 -2.286328 1.244395 -0.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462758 0.000000 3 H 1.089333 2.164888 0.000000 4 H 2.164902 1.089332 2.392826 0.000000 5 C 1.347401 2.509917 2.094813 3.423980 0.000000 6 H 2.125563 3.487607 2.427560 4.289480 1.085573 7 H 2.135523 2.813196 3.080234 3.869596 1.084127 8 C 2.509887 1.347401 3.423948 2.094825 3.065523 9 H 3.487597 2.125576 4.289473 2.427601 4.147399 10 H 2.813106 2.135494 3.869508 3.080220 2.864076 11 C 3.281873 3.567254 3.950078 4.336024 2.908342 12 H 3.753976 4.210962 4.490368 5.110589 2.988113 13 H 3.129146 3.665222 3.511083 4.276275 2.909389 14 C 3.566940 3.280888 4.335260 3.948511 3.544073 15 H 3.663635 3.128321 4.273477 3.509365 4.011618 16 H 4.210950 3.751967 5.110058 4.487146 4.071304 6 7 8 9 10 6 H 0.000000 7 H 1.840811 0.000000 8 C 4.147391 2.864149 0.000000 9 H 5.226650 3.920603 1.085573 0.000000 10 H 3.920536 2.292535 1.084118 1.840812 0.000000 11 C 3.384977 2.752802 3.543081 4.294278 3.261757 12 H 3.297536 2.580977 4.068861 4.886517 3.516245 13 H 3.166592 3.138100 4.012029 4.800052 3.943817 14 C 4.295397 3.263631 2.907570 3.383766 2.752999 15 H 4.799090 3.945024 2.910678 3.168383 3.140454 16 H 4.889593 3.520050 2.985747 3.293529 2.580797 11 12 13 14 15 11 C 0.000000 12 H 1.086780 0.000000 13 H 1.084659 1.839965 0.000000 14 C 1.337697 2.125228 2.122362 0.000000 15 H 2.122367 3.096574 2.487814 1.084663 0.000000 16 H 2.125237 2.493485 3.096574 1.086775 1.839950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9764712 2.6363771 1.8335878 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4382792696 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518675507 A.U. after 11 cycles Convg = 0.3195D-08 -V/T = 2.0059 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=4656112. 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= 1.13D+02 7.96D+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= 1.44D+01 8.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-02 7.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-04 2.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-08 5.20D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-11 7.97D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 1.95D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001784760 -0.000116967 -0.000276485 2 6 0.001786752 0.000123349 -0.000278576 3 1 0.000162686 0.000026602 -0.000011221 4 1 0.000163151 -0.000026045 -0.000011438 5 6 0.003828829 -0.000847287 -0.001039768 6 1 0.000468655 -0.000052690 -0.000109981 7 1 0.000254992 -0.000127200 -0.000059635 8 6 0.003833248 0.000862845 -0.001044960 9 1 0.000469581 0.000054410 -0.000110466 10 1 0.000255058 0.000128475 -0.000060236 11 6 -0.005636488 -0.000004787 0.001318575 12 1 -0.000497270 0.000004824 0.000120858 13 1 -0.000369721 0.000008059 0.000061155 14 6 -0.005637183 -0.000017303 0.001319836 15 1 -0.000369996 -0.000009614 0.000061445 16 1 -0.000497054 -0.000006672 0.000120897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637183 RMS 0.001500545 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= -0.0000024112 Current lowest Hessian eigenvalue = 0.0000017944 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 4.57655 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353060 -0.729346 0.275784 2 6 0 1.350272 0.734353 0.274939 3 1 0 1.912292 -1.191265 1.088579 4 1 0 1.907822 1.199356 1.087130 5 6 0 0.705739 -1.535095 -0.588190 6 1 0 0.740022 -2.615436 -0.487484 7 1 0 0.144837 -1.152333 -1.433537 8 6 0 0.699708 1.536588 -0.589868 9 1 0 0.729867 2.617174 -0.490473 10 1 0 0.140172 1.150648 -1.434664 11 6 0 -1.957524 -0.671779 0.327388 12 1 0 -2.306750 -1.248946 -0.524747 13 1 0 -1.621868 -1.247575 1.183266 14 6 0 -1.959090 0.665631 0.329093 15 1 0 -1.624742 1.240030 1.186425 16 1 0 -2.309729 1.244167 -0.521525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463702 0.000000 3 H 1.089379 2.164690 0.000000 4 H 2.164702 1.089377 2.390626 0.000000 5 C 1.347110 2.512132 2.094169 3.424751 0.000000 6 H 2.125024 3.489238 2.426201 4.289032 1.085567 7 H 2.135532 2.816300 3.080013 3.871991 1.084310 8 C 2.512107 1.347110 3.424723 2.094179 3.071689 9 H 3.489229 2.125035 4.289026 2.426235 4.153488 10 H 2.816222 2.135506 3.871915 3.080000 2.872211 11 C 3.311487 3.594645 3.978035 4.361107 2.945602 12 H 3.782201 4.236365 4.517352 5.133707 3.026714 13 H 3.153139 3.686016 3.535877 4.295978 2.939129 14 C 3.594320 3.310518 4.360331 3.976492 3.575740 15 H 3.684429 3.152337 4.293179 3.534193 4.035061 16 H 4.236329 3.780195 5.133151 4.514146 4.101438 6 7 8 9 10 6 H 0.000000 7 H 1.841177 0.000000 8 C 4.153482 2.872273 0.000000 9 H 5.232621 3.929480 1.085567 0.000000 10 H 3.929423 2.302986 1.084302 1.841178 0.000000 11 C 3.423240 2.784190 3.574791 4.325296 3.290349 12 H 3.339387 2.616393 4.099053 4.916208 3.545903 13 H 3.200152 3.158793 4.035503 4.823727 3.963561 14 C 4.326361 3.292167 2.944870 3.422090 2.784417 15 H 4.822727 3.964721 2.940448 3.201983 3.161173 16 H 4.919216 3.549630 3.024383 3.335455 2.616215 11 12 13 14 15 11 C 0.000000 12 H 1.086837 0.000000 13 H 1.084773 1.840210 0.000000 14 C 1.337412 2.124974 2.122189 0.000000 15 H 2.122193 3.096490 2.487608 1.084777 0.000000 16 H 2.124983 2.493118 3.096489 1.086833 1.840196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9647880 2.5863783 1.8079582 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7151622840 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519547534 A.U. after 11 cycles Convg = 0.2745D-08 -V/T = 2.0059 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=4656112. 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= 1.14D+02 7.98D+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= 1.43D+01 8.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-02 7.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-04 2.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 5.30D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-11 8.22D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 2.00D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001742910 -0.000090236 -0.000267704 2 6 0.001744864 0.000096347 -0.000269207 3 1 0.000154239 0.000020394 -0.000012046 4 1 0.000154559 -0.000019902 -0.000012147 5 6 0.003350905 -0.000642060 -0.000876593 6 1 0.000394927 -0.000039246 -0.000091226 7 1 0.000233528 -0.000098575 -0.000054294 8 6 0.003355747 0.000655561 -0.000880975 9 1 0.000395751 0.000040694 -0.000091607 10 1 0.000233677 0.000099693 -0.000054797 11 6 -0.005083181 -0.000009830 0.001143320 12 1 -0.000462158 0.000004164 0.000111214 13 1 -0.000335067 0.000007424 0.000050469 14 6 -0.005083453 -0.000009769 0.001143808 15 1 -0.000335278 -0.000008753 0.000050621 16 1 -0.000461971 -0.000005906 0.000111166 ------------------------------------------------------------------- Cartesian Forces: Max 0.005083453 RMS 0.001343298 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 4.86260 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360996 -0.729751 0.274580 2 6 0 1.358217 0.734784 0.273728 3 1 0 1.920559 -1.190328 1.087959 4 1 0 1.916106 1.198444 1.086505 5 6 0 0.720278 -1.537652 -0.591915 6 1 0 0.760032 -2.617869 -0.491973 7 1 0 0.156534 -1.156740 -1.436419 8 6 0 0.714269 1.539203 -0.593611 9 1 0 0.749918 2.619684 -0.494982 10 1 0 0.151882 1.155112 -1.437571 11 6 0 -1.979901 -0.671709 0.332287 12 1 0 -2.331075 -1.248815 -0.519153 13 1 0 -1.638902 -1.247509 1.186181 14 6 0 -1.981467 0.665475 0.333993 15 1 0 -1.641787 1.239896 1.189345 16 1 0 -2.334042 1.243943 -0.515936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464538 0.000000 3 H 1.089416 2.164545 0.000000 4 H 2.164556 1.089415 2.388777 0.000000 5 C 1.346862 2.514015 2.093629 3.425393 0.000000 6 H 2.124559 3.490617 2.425052 4.288629 1.085559 7 H 2.135548 2.818956 3.079837 3.874033 1.084476 8 C 2.513993 1.346862 3.425369 2.093638 3.076861 9 H 3.490610 2.124569 4.288624 2.425081 4.158572 10 H 2.818887 2.135524 3.873965 3.079825 2.879094 11 C 3.341899 3.622800 4.006693 4.386933 2.982443 12 H 3.811932 4.263121 4.545615 5.158077 3.065856 13 H 3.177810 3.707395 3.561275 4.316330 2.968423 14 C 3.622463 3.340946 4.386145 4.005172 3.607006 15 H 3.705807 3.177029 4.313534 3.559621 4.057956 16 H 4.263061 3.809933 5.157498 4.542428 4.131817 6 7 8 9 10 6 H 0.000000 7 H 1.841491 0.000000 8 C 4.158566 2.879149 0.000000 9 H 5.237564 3.936977 1.085559 0.000000 10 H 3.936926 2.311857 1.084469 1.841492 0.000000 11 C 3.460372 2.815658 3.606101 4.355405 3.318760 12 H 3.380826 2.652933 4.129492 4.945542 3.575952 13 H 3.232486 3.179601 4.058428 4.846437 3.982910 14 C 4.356418 3.320523 2.981751 3.459277 2.815912 15 H 4.845401 3.984025 2.969767 3.234351 3.182000 16 H 4.948481 3.579600 3.063562 3.376968 2.652757 11 12 13 14 15 11 C 0.000000 12 H 1.086888 0.000000 13 H 1.084878 1.840453 0.000000 14 C 1.337185 2.124756 2.122047 0.000000 15 H 2.122051 3.096412 2.487409 1.084882 0.000000 16 H 2.124764 2.492762 3.096411 1.086884 1.840440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9549056 2.5371493 1.7827139 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0072610811 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520327266 A.U. after 11 cycles Convg = 0.2370D-08 -V/T = 2.0060 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=4656112. 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= 1.14D+02 7.99D+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= 1.42D+01 8.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-02 7.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-04 2.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-08 5.39D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-15 2.08D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001684943 -0.000068933 -0.000255461 2 6 0.001687136 0.000074717 -0.000256651 3 1 0.000147114 0.000015038 -0.000013579 4 1 0.000147416 -0.000014606 -0.000013648 5 6 0.002921066 -0.000473725 -0.000733161 6 1 0.000331723 -0.000028610 -0.000075916 7 1 0.000210192 -0.000074162 -0.000047097 8 6 0.002926072 0.000485314 -0.000736719 9 1 0.000332490 0.000029819 -0.000076240 10 1 0.000210354 0.000075157 -0.000047454 11 6 -0.004570816 -0.000012891 0.000985950 12 1 -0.000428254 0.000003737 0.000102682 13 1 -0.000300195 0.000007087 0.000039460 14 6 -0.004570800 -0.000004381 0.000985788 15 1 -0.000300334 -0.000008192 0.000039487 16 1 -0.000428106 -0.000005370 0.000102560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570816 RMS 0.001200206 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 5.14865 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369547 -0.730107 0.273294 2 6 0 1.366779 0.735169 0.272437 3 1 0 1.929412 -1.189568 1.087137 4 1 0 1.924983 1.197709 1.085676 5 6 0 0.734454 -1.539741 -0.595387 6 1 0 0.778856 -2.619835 -0.496167 7 1 0 0.168248 -1.160368 -1.439129 8 6 0 0.728471 1.541348 -0.597099 9 1 0 0.768788 2.621723 -0.499196 10 1 0 0.163608 1.158796 -1.440298 11 6 0 -2.002413 -0.671660 0.337006 12 1 0 -2.356335 -1.248693 -0.513404 13 1 0 -1.655863 -1.247442 1.188798 14 6 0 -2.003978 0.665343 0.338709 15 1 0 -1.658757 1.239766 1.191961 16 1 0 -2.359291 1.243724 -0.510198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465279 0.000000 3 H 1.089447 2.164465 0.000000 4 H 2.164475 1.089446 2.387282 0.000000 5 C 1.346646 2.515586 2.093187 3.425926 0.000000 6 H 2.124161 3.491771 2.424107 4.288296 1.085550 7 H 2.135564 2.821169 3.079703 3.875730 1.084626 8 C 2.515566 1.346646 3.425904 2.093194 3.081096 9 H 3.491764 2.124169 4.288291 2.424133 4.162717 10 H 2.821106 2.135542 3.875668 3.079692 2.884760 11 C 3.373068 3.651684 4.036109 4.413557 3.018835 12 H 3.843178 4.291251 4.575244 5.183785 3.105545 13 H 3.202950 3.729187 3.587183 4.337263 2.997061 14 C 3.651333 3.372132 4.412754 4.034614 3.637849 15 H 3.727596 3.202189 4.334468 3.585562 4.080164 16 H 4.291165 3.841191 5.183181 4.572082 4.162475 6 7 8 9 10 6 H 0.000000 7 H 1.841756 0.000000 8 C 4.162712 2.884811 0.000000 9 H 5.241568 3.943137 1.085550 0.000000 10 H 3.943091 2.319169 1.084620 1.841757 0.000000 11 C 3.496429 2.846974 3.636989 4.384651 3.346794 12 H 3.421951 2.690407 4.160212 4.974607 3.606279 13 H 3.263499 3.200151 4.080665 4.868130 4.001575 14 C 4.385610 3.348507 3.018179 3.495389 2.847244 15 H 4.867058 4.002652 2.998424 3.265393 3.202555 16 H 4.977474 3.609851 3.103290 3.418169 2.690227 11 12 13 14 15 11 C 0.000000 12 H 1.086934 0.000000 13 H 1.084975 1.840695 0.000000 14 C 1.337005 2.124567 2.121929 0.000000 15 H 2.121933 3.096339 2.487212 1.084979 0.000000 16 H 2.124574 2.492420 3.096338 1.086930 1.840682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9467542 2.4887783 1.7578656 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3152587036 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521023180 A.U. after 9 cycles Convg = 0.6284D-08 -V/T = 2.0060 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=4656112. 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= 1.14D+02 8.01D+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= 1.41D+01 8.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-02 8.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-04 2.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 5.47D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-15 2.13D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612972 -0.000052037 -0.000241551 2 6 0.001615511 0.000057409 -0.000242635 3 1 0.000140840 0.000010677 -0.000015547 4 1 0.000141216 -0.000010294 -0.000015656 5 6 0.002536843 -0.000340756 -0.000607060 6 1 0.000278254 -0.000020347 -0.000063251 7 1 0.000186357 -0.000054105 -0.000038973 8 6 0.002541762 0.000350701 -0.000609790 9 1 0.000279011 0.000021370 -0.000063541 10 1 0.000186429 0.000055008 -0.000039175 11 6 -0.004097954 -0.000014997 0.000845281 12 1 -0.000395775 0.000003604 0.000095450 13 1 -0.000265987 0.000007040 0.000028322 14 6 -0.004097763 -0.000000230 0.000844608 15 1 -0.000266052 -0.000007924 0.000028258 16 1 -0.000395666 -0.000005120 0.000095260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097954 RMS 0.001070253 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 5.43470 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378687 -0.730422 0.271928 2 6 0 1.375936 0.735514 0.271064 3 1 0 1.938932 -1.188976 1.086054 4 1 0 1.934534 1.197142 1.084583 5 6 0 0.748256 -1.541408 -0.598593 6 1 0 0.796580 -2.621389 -0.500090 7 1 0 0.179821 -1.163265 -1.441562 8 6 0 0.742300 1.543069 -0.600319 9 1 0 0.786565 2.623344 -0.503139 10 1 0 0.175187 1.161748 -1.442738 11 6 0 -2.025035 -0.671631 0.341532 12 1 0 -2.382563 -1.248581 -0.507478 13 1 0 -1.672574 -1.247371 1.191036 14 6 0 -2.026599 0.665230 0.343230 15 1 0 -1.675474 1.239639 1.194191 16 1 0 -2.385509 1.243510 -0.504287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465940 0.000000 3 H 1.089471 2.164448 0.000000 4 H 2.164458 1.089470 2.386122 0.000000 5 C 1.346457 2.516875 2.092833 3.426367 0.000000 6 H 2.123821 3.492726 2.423351 4.288043 1.085541 7 H 2.135575 2.822966 3.079606 3.877105 1.084761 8 C 2.516856 1.346457 3.426347 2.092840 3.084483 9 H 3.492720 2.123829 4.288038 2.423375 4.166022 10 H 2.822907 2.135554 3.877047 3.079596 2.889298 11 C 3.404942 3.681254 4.066324 4.441016 3.054749 12 H 3.875947 4.320773 4.606323 5.210907 3.145803 13 H 3.228342 3.751213 3.613503 4.358693 3.024838 14 C 3.680884 3.404026 4.440192 4.064863 3.668256 15 H 3.749615 3.227601 4.355892 3.611922 4.101556 16 H 4.320658 3.873976 5.210274 4.603197 4.193464 6 7 8 9 10 6 H 0.000000 7 H 1.841979 0.000000 8 C 4.166018 2.889345 0.000000 9 H 5.244744 3.948061 1.085541 0.000000 10 H 3.948018 2.325018 1.084755 1.841981 0.000000 11 C 3.531487 2.877937 3.667441 4.413097 3.374296 12 H 3.462890 2.728664 4.191265 5.003519 3.636823 13 H 3.293107 3.220095 4.102088 4.888766 4.019309 14 C 4.414000 3.375969 3.054127 3.530503 2.878207 15 H 4.887656 4.020356 3.026213 3.295028 3.222485 16 H 5.006311 3.640325 3.143588 3.459190 2.728468 11 12 13 14 15 11 C 0.000000 12 H 1.086976 0.000000 13 H 1.085064 1.840934 0.000000 14 C 1.336862 2.124403 2.121828 0.000000 15 H 2.121833 3.096271 2.487015 1.085067 0.000000 16 H 2.124409 2.492095 3.096270 1.086972 1.840922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9402272 2.4413478 1.7334167 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6394461834 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521643199 A.U. after 9 cycles Convg = 0.9981D-08 -V/T = 2.0060 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=4656112. 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= 1.14D+02 8.01D+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= 1.40D+01 8.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-02 8.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-04 2.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-08 5.53D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-11 8.86D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-15 2.21D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530105 -0.000038614 -0.000227207 2 6 0.001532896 0.000043626 -0.000228394 3 1 0.000134888 0.000007302 -0.000017629 4 1 0.000135397 -0.000006969 -0.000017817 5 6 0.002195399 -0.000239085 -0.000496503 6 1 0.000233325 -0.000014093 -0.000052569 7 1 0.000163449 -0.000038271 -0.000030763 8 6 0.002199989 0.000247693 -0.000498414 9 1 0.000234101 0.000014906 -0.000052836 10 1 0.000163385 0.000039119 -0.000030766 11 6 -0.003663668 -0.000016970 0.000720327 12 1 -0.000364791 0.000003798 0.000089624 13 1 -0.000233197 0.000007276 0.000017208 14 6 -0.003663365 0.000003538 0.000719278 15 1 -0.000233217 -0.000008012 0.000017046 16 1 -0.000364694 -0.000005245 0.000089415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663668 RMS 0.000952551 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 5.72075 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388388 -0.730702 0.270480 2 6 0 1.385656 0.735825 0.269608 3 1 0 1.949166 -1.188534 1.084670 4 1 0 1.944815 1.196725 1.083179 5 6 0 0.761673 -1.542703 -0.601517 6 1 0 0.813291 -2.622589 -0.503747 7 1 0 0.191141 -1.165501 -1.443646 8 6 0 0.755746 1.544418 -0.603253 9 1 0 0.803338 2.624608 -0.506816 10 1 0 0.186499 1.164042 -1.444817 11 6 0 -2.047742 -0.671616 0.345854 12 1 0 -2.409796 -1.248482 -0.501343 13 1 0 -1.688862 -1.247296 1.192813 14 6 0 -2.049303 0.665133 0.347544 15 1 0 -1.691765 1.239513 1.195955 16 1 0 -2.412731 1.243303 -0.498171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466529 0.000000 3 H 1.089490 2.164492 0.000000 4 H 2.164501 1.089489 2.385263 0.000000 5 C 1.346290 2.517916 2.092559 3.426732 0.000000 6 H 2.123535 3.493511 2.422766 4.287871 1.085530 7 H 2.135575 2.824384 3.079540 3.878186 1.084882 8 C 2.517899 1.346290 3.426713 2.092566 3.087127 9 H 3.493505 2.123542 4.287867 2.422789 4.168596 10 H 2.824330 2.135557 3.878133 3.079531 2.892828 11 C 3.437465 3.711459 4.097356 4.469324 3.090165 12 H 3.910244 4.351701 4.638920 5.239503 3.186662 13 H 3.253773 3.773293 3.640109 4.380510 3.051558 14 C 3.711067 3.436571 4.468467 4.095941 3.698222 15 H 3.771683 3.253051 4.377690 3.638580 4.122013 16 H 4.351555 3.908294 5.238832 4.635844 4.224850 6 7 8 9 10 6 H 0.000000 7 H 1.842168 0.000000 8 C 4.168592 2.892870 0.000000 9 H 5.247207 3.951881 1.085531 0.000000 10 H 3.951842 2.329548 1.084877 1.842170 0.000000 11 C 3.565618 2.908407 3.697452 4.440810 3.401172 12 H 3.503778 2.767615 4.222716 5.032404 3.667583 13 H 3.321222 3.239138 4.122575 4.908303 4.035916 14 C 4.441650 3.402819 3.089573 3.564693 2.908656 15 H 4.907150 4.036944 3.052937 3.323169 3.241488 16 H 5.035114 3.671023 3.184487 3.500168 2.767384 11 12 13 14 15 11 C 0.000000 12 H 1.087015 0.000000 13 H 1.085146 1.841171 0.000000 14 C 1.336750 2.124262 2.121740 0.000000 15 H 2.121745 3.096209 2.486812 1.085148 0.000000 16 H 2.124267 2.491790 3.096207 1.087012 1.841159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9351972 2.3949301 1.7093676 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9798405388 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522194791 A.U. after 9 cycles Convg = 0.9473D-08 -V/T = 2.0060 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=4656112. 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= 1.14D+02 8.02D+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= 1.40D+01 8.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-02 8.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-04 2.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 5.59D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-11 9.05D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 2.18D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439763 -0.000027938 -0.000213016 2 6 0.001442729 0.000032570 -0.000214299 3 1 0.000128768 0.000004824 -0.000019489 4 1 0.000129414 -0.000004518 -0.000019786 5 6 0.001894883 -0.000163562 -0.000400566 6 1 0.000195680 -0.000009417 -0.000043389 7 1 0.000142359 -0.000026257 -0.000023003 8 6 0.001898852 0.000171147 -0.000401728 9 1 0.000196471 0.000010115 -0.000043635 10 1 0.000142115 0.000027054 -0.000022849 11 6 -0.003267843 -0.000019159 0.000610324 12 1 -0.000335367 0.000004427 0.000085381 13 1 -0.000202552 0.000007900 0.000006055 14 6 -0.003267474 0.000007080 0.000609021 15 1 -0.000202517 -0.000008486 0.000005856 16 1 -0.000335280 -0.000005776 0.000085125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003267843 RMS 0.000846565 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 6.00680 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398614 -0.730950 0.268950 2 6 0 1.395905 0.736105 0.268067 3 1 0 1.960132 -1.188220 1.082964 4 1 0 1.955843 1.196437 1.081442 5 6 0 0.774705 -1.543683 -0.604148 6 1 0 0.829069 -2.623491 -0.507126 7 1 0 0.202135 -1.167163 -1.445337 8 6 0 0.768804 1.545450 -0.605890 9 1 0 0.819185 2.625571 -0.510214 10 1 0 0.197468 1.165763 -1.446488 11 6 0 -2.070506 -0.671614 0.349962 12 1 0 -2.438075 -1.248398 -0.494961 13 1 0 -1.704559 -1.247215 1.194042 14 6 0 -2.072064 0.665047 0.351642 15 1 0 -1.707462 1.239383 1.197167 16 1 0 -2.440999 1.243104 -0.491811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467057 0.000000 3 H 1.089503 2.164586 0.000000 4 H 2.164595 1.089503 2.384661 0.000000 5 C 1.346142 2.518746 2.092352 3.427034 0.000000 6 H 2.123296 3.494153 2.422332 4.287775 1.085520 7 H 2.135561 2.825467 3.079496 3.879008 1.084989 8 C 2.518731 1.346142 3.427017 2.092358 3.089139 9 H 3.494147 2.123302 4.287770 2.422351 4.170549 10 H 2.825420 2.135546 3.878962 3.079489 2.895485 11 C 3.470573 3.742243 4.129191 4.498463 3.125069 12 H 3.946073 4.384047 4.673082 5.269610 3.228168 13 H 3.279025 3.795242 3.666848 4.402573 3.077033 14 C 3.741825 3.469704 4.497559 4.127835 3.727750 15 H 3.793614 3.278323 4.399720 3.665383 4.141418 16 H 4.383866 3.944147 5.268891 4.670067 4.256707 6 7 8 9 10 6 H 0.000000 7 H 1.842329 0.000000 8 C 4.170546 2.895523 0.000000 9 H 5.249072 3.954748 1.085520 0.000000 10 H 3.954714 2.332931 1.084984 1.842330 0.000000 11 C 3.598883 2.938293 3.727024 4.467846 3.427374 12 H 3.544750 2.807227 4.254641 5.061385 3.698603 13 H 3.347742 3.257025 4.142011 4.926687 4.051242 14 C 4.468617 3.429010 3.124501 3.598023 2.938496 15 H 4.925484 4.052264 3.078406 3.349717 3.259307 16 H 5.064004 3.701994 3.226029 3.541236 2.806937 11 12 13 14 15 11 C 0.000000 12 H 1.087052 0.000000 13 H 1.085221 1.841407 0.000000 14 C 1.336663 2.124141 2.121661 0.000000 15 H 2.121666 3.096151 2.486602 1.085223 0.000000 16 H 2.124146 2.491507 3.096149 1.087050 1.841396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9315272 2.3495856 1.6857184 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.3363168740 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522685152 A.U. after 9 cycles Convg = 0.7805D-08 -V/T = 2.0060 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=4656112. 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= 1.14D+02 8.02D+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= 1.39D+01 8.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-02 8.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-04 2.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 5.64D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-11 9.22D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 2.21D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.27 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 0.001345537 -0.000019449 -0.000199053 2 6 0.001348470 0.000023860 -0.000200465 3 1 0.000122224 0.000003088 -0.000020906 4 1 0.000122973 -0.000002804 -0.000021302 5 6 0.001634119 -0.000108946 -0.000318631 6 1 0.000164316 -0.000006059 -0.000035451 7 1 0.000123224 -0.000017507 -0.000015990 8 6 0.001637239 0.000115724 -0.000319123 9 1 0.000165088 0.000006626 -0.000035676 10 1 0.000122858 0.000018253 -0.000015668 11 6 -0.002910927 -0.000021788 0.000514462 12 1 -0.000307768 0.000005535 0.000082858 13 1 -0.000174604 0.000008943 -0.000005211 14 6 -0.002910542 0.000010799 0.000513025 15 1 -0.000174531 -0.000009449 -0.000005454 16 1 -0.000307675 -0.000006826 0.000082588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910927 RMS 0.000752024 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 6.29285 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409322 -0.731169 0.267339 2 6 0 1.406638 0.736359 0.266444 3 1 0 1.971817 -1.188011 1.080931 4 1 0 1.967604 1.196257 1.079368 5 6 0 0.787357 -1.544401 -0.606479 6 1 0 0.843997 -2.624148 -0.510209 7 1 0 0.212746 -1.168341 -1.446602 8 6 0 0.781478 1.546221 -0.608223 9 1 0 0.834187 2.626288 -0.513316 10 1 0 0.208036 1.167003 -1.447719 11 6 0 -2.093302 -0.671624 0.353846 12 1 0 -2.467459 -1.248330 -0.488281 13 1 0 -1.719491 -1.247127 1.194630 14 6 0 -2.094856 0.664971 0.355513 15 1 0 -1.722390 1.239250 1.197732 16 1 0 -2.470371 1.242912 -0.485157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467531 0.000000 3 H 1.089512 2.164720 0.000000 4 H 2.164728 1.089512 2.384272 0.000000 5 C 1.346010 2.519399 2.092203 3.427284 0.000000 6 H 2.123096 3.494676 2.422023 4.287743 1.085508 7 H 2.135534 2.826267 3.079471 3.879611 1.085083 8 C 2.519386 1.346010 3.427269 2.092208 3.090628 9 H 3.494670 2.123101 4.287738 2.422037 4.171992 10 H 2.826229 2.135522 3.879573 3.079466 2.897415 11 C 3.504198 3.773544 4.161790 4.528391 3.159456 12 H 3.983446 4.417830 4.708846 5.301256 3.270391 13 H 3.303868 3.816860 3.693531 4.424712 3.101073 14 C 3.773094 3.503354 4.527427 4.160506 3.756847 15 H 3.815207 3.303182 4.421810 3.692143 4.159654 16 H 4.417609 3.981545 5.300477 4.705905 4.289129 6 7 8 9 10 6 H 0.000000 7 H 1.842466 0.000000 8 C 4.171989 2.897445 0.000000 9 H 5.250445 3.956819 1.085509 0.000000 10 H 3.956791 2.335349 1.085079 1.842467 0.000000 11 C 3.631345 2.967524 3.756165 4.494261 3.452875 12 H 3.585958 2.847503 4.287131 5.090594 3.729963 13 H 3.372555 3.273508 4.160279 4.943854 4.065143 14 C 4.494956 3.454515 3.158906 3.630554 2.967658 15 H 4.942595 4.066171 3.102429 3.374559 3.275695 16 H 5.093115 3.733315 3.268282 3.582545 2.847130 11 12 13 14 15 11 C 0.000000 12 H 1.087088 0.000000 13 H 1.085291 1.841643 0.000000 14 C 1.336597 2.124039 2.121587 0.000000 15 H 2.121593 3.096097 2.486380 1.085292 0.000000 16 H 2.124043 2.491246 3.096095 1.087086 1.841631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9290803 2.3053640 1.6624701 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.7086947376 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523121290 A.U. after 9 cycles Convg = 0.7014D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.38D+01 8.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-02 8.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-04 2.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 5.68D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-15 2.22D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250946 -0.000012941 -0.000185491 2 6 0.001253747 0.000017204 -0.000186916 3 1 0.000115378 0.000001948 -0.000021861 4 1 0.000116158 -0.000001664 -0.000022329 5 6 0.001411031 -0.000070560 -0.000249633 6 1 0.000138464 -0.000003707 -0.000028636 7 1 0.000105930 -0.000011481 -0.000009735 8 6 0.001413188 0.000076683 -0.000249609 9 1 0.000139164 0.000004199 -0.000028837 10 1 0.000105488 0.000012155 -0.000009295 11 6 -0.002593054 -0.000025134 0.000431709 12 1 -0.000282233 0.000007229 0.000082330 13 1 -0.000149703 0.000010516 -0.000016869 14 6 -0.002592754 0.000014961 0.000430256 15 1 -0.000149600 -0.000010952 -0.000017128 16 1 -0.000282148 -0.000008457 0.000082043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593054 RMS 0.000668613 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 6.57890 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420466 -0.731363 0.265651 2 6 0 1.417808 0.736591 0.264743 3 1 0 1.984204 -1.187883 1.078571 4 1 0 1.980077 1.196164 1.076959 5 6 0 0.799642 -1.544910 -0.608503 6 1 0 0.858167 -2.624611 -0.512979 7 1 0 0.222910 -1.169136 -1.447406 8 6 0 0.793780 1.546785 -0.610245 9 1 0 0.848429 2.626810 -0.516104 10 1 0 0.218142 1.167861 -1.448477 11 6 0 -2.116102 -0.671644 0.357494 12 1 0 -2.498024 -1.248276 -0.481236 13 1 0 -1.733472 -1.247032 1.194465 14 6 0 -2.117652 0.664900 0.359147 15 1 0 -1.736368 1.239109 1.197542 16 1 0 -2.500927 1.242726 -0.478140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467956 0.000000 3 H 1.089518 2.164883 0.000000 4 H 2.164889 1.089518 2.384050 0.000000 5 C 1.345893 2.519908 2.092099 3.427492 0.000000 6 H 2.122930 3.495101 2.421813 4.287762 1.085497 7 H 2.135498 2.826841 3.079459 3.880039 1.085166 8 C 2.519898 1.345893 3.427479 2.092103 3.091701 9 H 3.495096 2.122933 4.287756 2.421823 4.173029 10 H 2.826813 2.135490 3.880010 3.079455 2.898763 11 C 3.538265 3.805292 4.195112 4.559059 3.193322 12 H 4.022388 4.453080 4.746263 5.334477 3.313425 13 H 3.328053 3.837930 3.719953 4.446736 3.123475 14 C 3.804809 3.537447 4.558026 4.193910 3.785527 15 H 3.836246 3.327381 4.443771 3.718649 4.176591 16 H 4.452816 4.020513 5.333629 4.743405 4.322229 6 7 8 9 10 6 H 0.000000 7 H 1.842583 0.000000 8 C 4.173027 2.898786 0.000000 9 H 5.251431 3.958258 1.085497 0.000000 10 H 3.958236 2.337002 1.085162 1.842584 0.000000 11 C 3.663069 2.996021 3.784885 4.520113 3.477644 12 H 3.627578 2.888465 4.320299 5.120181 3.761759 13 H 3.395538 3.288310 4.177247 4.959729 4.077456 14 C 4.520728 3.479304 3.192785 3.662348 2.996066 15 H 4.958410 4.078501 3.124805 3.397568 3.290380 16 H 5.122599 3.765082 3.311343 3.624267 2.887991 11 12 13 14 15 11 C 0.000000 12 H 1.087123 0.000000 13 H 1.085356 1.841878 0.000000 14 C 1.336546 2.123952 2.121517 0.000000 15 H 2.121522 3.096046 2.486145 1.085357 0.000000 16 H 2.123955 2.491006 3.096044 1.087121 1.841867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9277267 2.2623053 1.6396237 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.0967777113 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523509917 A.U. after 9 cycles Convg = 0.6301D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.37D+01 8.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-02 8.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-04 2.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 5.71D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-11 9.56D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-15 2.24D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158955 -0.000008235 -0.000172654 2 6 0.001161585 0.000012439 -0.000174035 3 1 0.000108561 0.000001255 -0.000022510 4 1 0.000109310 -0.000000968 -0.000023011 5 6 0.001221758 -0.000044551 -0.000191787 6 1 0.000117381 -0.000002145 -0.000022830 7 1 0.000090342 -0.000007617 -0.000004190 8 6 0.001223028 0.000050083 -0.000191405 9 1 0.000117973 0.000002566 -0.000023009 10 1 0.000089882 0.000008211 -0.000003660 11 6 -0.002312720 -0.000029486 0.000360735 12 1 -0.000258721 0.000009591 0.000084073 13 1 -0.000128063 0.000012740 -0.000029310 14 6 -0.002312641 0.000020023 0.000359377 15 1 -0.000127966 -0.000013127 -0.000029580 16 1 -0.000258666 -0.000010779 0.000083796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312720 RMS 0.000595637 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 6.86496 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432003 -0.731533 0.263889 2 6 0 1.429371 0.736804 0.262967 3 1 0 1.997285 -1.187813 1.075875 4 1 0 1.993250 1.196134 1.074207 5 6 0 0.811568 -1.545263 -0.610212 6 1 0 0.871673 -2.624930 -0.515417 7 1 0 0.232550 -1.169650 -1.447706 8 6 0 0.805716 1.547193 -0.611948 9 1 0 0.862002 2.627188 -0.518561 10 1 0 0.227713 1.168436 -1.448721 11 6 0 -2.138878 -0.671672 0.360893 12 1 0 -2.529857 -1.248237 -0.473745 13 1 0 -1.746315 -1.246929 1.193422 14 6 0 -2.140427 0.664833 0.362533 15 1 0 -1.749209 1.238962 1.196473 16 1 0 -2.532755 1.242543 -0.470676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468340 0.000000 3 H 1.089521 2.165063 0.000000 4 H 2.165067 1.089520 2.383951 0.000000 5 C 1.345789 2.520308 2.092029 3.427667 0.000000 6 H 2.122790 3.495449 2.421676 4.287817 1.085485 7 H 2.135460 2.827251 3.079460 3.880341 1.085238 8 C 2.520301 1.345790 3.427657 2.092032 3.092462 9 H 3.495445 2.122791 4.287811 2.421682 4.173762 10 H 2.827230 2.135454 3.880319 3.079457 2.899681 11 C 3.572700 3.837420 4.229118 4.590424 3.226661 12 H 4.062932 4.489835 4.785393 5.369320 3.357376 13 H 3.351323 3.858228 3.745911 4.468457 3.144021 14 C 3.836903 3.571911 4.589315 4.228007 3.813796 15 H 3.856511 3.350667 4.465423 3.744701 4.192089 16 H 4.489529 4.061090 5.368400 4.782629 4.356126 6 7 8 9 10 6 H 0.000000 7 H 1.842682 0.000000 8 C 4.173760 2.899698 0.000000 9 H 5.252127 3.959230 1.085485 0.000000 10 H 3.959212 2.338091 1.085235 1.842682 0.000000 11 C 3.694124 3.023687 3.813190 4.545459 3.501636 12 H 3.669799 2.930131 4.354260 5.150305 3.794084 13 H 3.416560 3.301127 4.192772 4.974232 4.087993 14 C 4.545997 3.503329 3.226133 3.693473 3.023631 15 H 4.972852 4.089067 3.145320 3.418616 3.303066 16 H 5.152619 3.797391 3.355318 3.666594 2.929547 11 12 13 14 15 11 C 0.000000 12 H 1.087158 0.000000 13 H 1.085417 1.842115 0.000000 14 C 1.336507 2.123877 2.121447 0.000000 15 H 2.121452 3.095998 2.485894 1.085418 0.000000 16 H 2.123881 2.490784 3.095995 1.087156 1.842104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9273501 2.2204419 1.6171795 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.5003857900 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523857160 A.U. after 9 cycles Convg = 0.6231D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.37D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-02 7.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-04 2.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 5.73D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-11 9.73D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 2.25D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071198 -0.000005171 -0.000160927 2 6 0.001073729 0.000009294 -0.000162226 3 1 0.000102061 0.000000894 -0.000023062 4 1 0.000102750 -0.000000604 -0.000023578 5 6 0.001061000 -0.000027766 -0.000142969 6 1 0.000100234 -0.000001165 -0.000017888 7 1 0.000076337 -0.000005335 0.000000799 8 6 0.001061583 0.000032739 -0.000142378 9 1 0.000100718 0.000001540 -0.000018052 10 1 0.000075879 0.000005851 0.000001386 11 6 -0.002065911 -0.000035355 0.000299863 12 1 -0.000236834 0.000012769 0.000088342 13 1 -0.000109871 0.000015757 -0.000042922 14 6 -0.002066216 0.000026551 0.000298697 15 1 -0.000109818 -0.000016076 -0.000043176 16 1 -0.000236839 -0.000013924 0.000088091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066216 RMS 0.000531845 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 7.15101 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443891 -0.731684 0.262053 2 6 0 1.441286 0.737001 0.261115 3 1 0 2.011066 -1.187781 1.072821 4 1 0 2.007129 1.196148 1.071092 5 6 0 0.823138 -1.545508 -0.611594 6 1 0 0.884604 -2.625149 -0.517507 7 1 0 0.241577 -1.169981 -1.447445 8 6 0 0.817291 1.547493 -0.613320 9 1 0 0.874995 2.627465 -0.520669 10 1 0 0.236658 1.168824 -1.448395 11 6 0 -2.161599 -0.671707 0.364032 12 1 0 -2.563045 -1.248212 -0.465711 13 1 0 -1.757837 -1.246818 1.191366 14 6 0 -2.163153 0.664769 0.365659 15 1 0 -1.760740 1.238810 1.194393 16 1 0 -2.565951 1.242363 -0.462668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468688 0.000000 3 H 1.089521 2.165249 0.000000 4 H 2.165252 1.089521 2.383933 0.000000 5 C 1.345698 2.520631 2.091983 3.427819 0.000000 6 H 2.122669 3.495740 2.421587 4.287892 1.085474 7 H 2.135426 2.827554 3.079472 3.880563 1.085303 8 C 2.520625 1.345698 3.427812 2.091985 3.093007 9 H 3.495737 2.122669 4.287886 2.421590 4.174286 10 H 2.827538 2.135421 3.880546 3.079469 2.900309 11 C 3.607430 3.869862 4.263782 4.622457 3.259452 12 H 4.105116 4.528136 4.826305 5.405844 3.402339 13 H 3.373433 3.877537 3.771229 4.489712 3.162486 14 C 3.869313 3.606678 4.621268 4.262775 3.841651 15 H 3.875792 3.372801 4.486607 3.770127 4.206001 16 H 4.527793 4.103315 5.404850 4.823651 4.390937 6 7 8 9 10 6 H 0.000000 7 H 1.842765 0.000000 8 C 4.174284 2.900323 0.000000 9 H 5.252623 3.959890 1.085474 0.000000 10 H 3.959875 2.338810 1.085299 1.842765 0.000000 11 C 3.724566 3.050406 3.841074 4.570354 3.524781 12 H 3.712805 2.972512 4.389126 5.181121 3.827018 13 H 3.435482 3.311629 4.206703 4.987278 4.096545 14 C 4.570816 3.526525 3.258933 3.723989 3.050239 15 H 4.985842 4.097664 3.163756 3.437572 3.313431 16 H 5.183337 3.830326 3.400312 3.709714 2.971815 11 12 13 14 15 11 C 0.000000 12 H 1.087194 0.000000 13 H 1.085476 1.842354 0.000000 14 C 1.336478 2.123814 2.121377 0.000000 15 H 2.121382 3.095951 2.485631 1.085477 0.000000 16 H 2.123817 2.490578 3.095949 1.087192 1.842343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9278555 2.1798011 1.5951388 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9194210802 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524168270 A.U. after 9 cycles Convg = 0.6450D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.36D+01 8.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-02 7.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 5.75D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-11 9.89D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 2.26D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988040 -0.000003425 -0.000150423 2 6 0.000990536 0.000007410 -0.000151689 3 1 0.000095943 0.000000775 -0.000023689 4 1 0.000096584 -0.000000498 -0.000024226 5 6 0.000922880 -0.000017530 -0.000101271 6 1 0.000086147 -0.000000612 -0.000013665 7 1 0.000063901 -0.000004117 0.000005389 8 6 0.000923000 0.000021956 -0.000100556 9 1 0.000086555 0.000000940 -0.000013827 10 1 0.000063446 0.000004575 0.000006031 11 6 -0.001846954 -0.000043285 0.000247341 12 1 -0.000215854 0.000016924 0.000095334 13 1 -0.000095253 0.000019685 -0.000058051 14 6 -0.001847774 0.000035177 0.000246431 15 1 -0.000095274 -0.000019911 -0.000058264 16 1 -0.000215923 -0.000018065 0.000095137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847774 RMS 0.000475641 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 7.43706 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456095 -0.731818 0.260138 2 6 0 1.453520 0.737186 0.259184 3 1 0 2.025564 -1.187769 1.069378 4 1 0 2.021735 1.196186 1.067580 5 6 0 0.834345 -1.545687 -0.612633 6 1 0 0.897029 -2.625306 -0.519230 7 1 0 0.249899 -1.170209 -1.446567 8 6 0 0.828498 1.547726 -0.614348 9 1 0 0.887481 2.627680 -0.522414 10 1 0 0.244886 1.169105 -1.447441 11 6 0 -2.184229 -0.671746 0.366897 12 1 0 -2.597673 -1.248196 -0.457021 13 1 0 -1.767869 -1.246701 1.188149 14 6 0 -2.185797 0.664707 0.368513 15 1 0 -1.770794 1.238657 1.191154 16 1 0 -2.600600 1.242182 -0.454001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469007 0.000000 3 H 1.089521 2.165433 0.000000 4 H 2.165436 1.089521 2.383960 0.000000 5 C 1.345617 2.520903 2.091953 3.427956 0.000000 6 H 2.122561 3.495992 2.421524 4.287976 1.085463 7 H 2.135401 2.827798 3.079493 3.880743 1.085361 8 C 2.520898 1.345617 3.427949 2.091956 3.093419 9 H 3.495989 2.122561 4.287970 2.421526 4.174680 10 H 2.827784 2.135397 3.880728 3.079490 2.900770 11 C 3.642385 3.902552 4.299083 4.655134 3.291663 12 H 4.148976 4.568026 4.869072 5.444112 3.448401 13 H 3.394150 3.895655 3.795749 4.510359 3.178636 14 C 3.901975 3.641680 4.653863 4.298196 3.869076 15 H 3.893890 3.393559 4.507183 3.794779 4.218171 16 H 4.567653 4.147233 5.443045 4.866550 4.426763 6 7 8 9 10 6 H 0.000000 7 H 1.842835 0.000000 8 C 4.174679 2.900782 0.000000 9 H 5.252996 3.960370 1.085464 0.000000 10 H 3.960357 2.339319 1.085357 1.842836 0.000000 11 C 3.754433 3.076052 3.868518 4.594833 3.546993 12 H 3.756760 3.015618 4.424995 5.212772 3.860625 13 H 3.452155 3.319483 4.218879 4.998774 4.102882 14 C 4.595225 3.548809 3.291156 3.753938 3.075764 15 H 4.997290 4.104072 3.179887 3.454291 3.321142 16 H 5.214895 3.863957 3.446416 3.753797 3.014807 11 12 13 14 15 11 C 0.000000 12 H 1.087231 0.000000 13 H 1.085534 1.842597 0.000000 14 C 1.336456 2.123758 2.121309 0.000000 15 H 2.121313 3.095909 2.485362 1.085534 0.000000 16 H 2.123761 2.490382 3.095907 1.087229 1.842586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9291758 2.1404079 1.5735072 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.3539617003 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914008. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524447525 A.U. after 9 cycles Convg = 0.7259D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.35D+01 8.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-02 7.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-04 2.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 5.76D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-15 2.26D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909134 -0.000002650 -0.000140908 2 6 0.000911682 0.000006413 -0.000142216 3 1 0.000090054 0.000000843 -0.000024446 4 1 0.000090679 -0.000000595 -0.000025034 5 6 0.000802340 -0.000011521 -0.000065392 6 1 0.000074343 -0.000000337 -0.000010051 7 1 0.000053156 -0.000003560 0.000009680 8 6 0.000802109 0.000015415 -0.000064571 9 1 0.000074709 0.000000622 -0.000010225 10 1 0.000052673 0.000003984 0.000010399 11 6 -0.001650444 -0.000053902 0.000201645 12 1 -0.000194901 0.000022273 0.000105283 13 1 -0.000084317 0.000024690 -0.000075089 14 6 -0.001651796 0.000046525 0.000201006 15 1 -0.000084407 -0.000024791 -0.000075231 16 1 -0.000195014 -0.000023409 0.000105150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651796 RMS 0.000425562 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 = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 7.72311 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468582 -0.731940 0.258144 2 6 0 1.466042 0.737359 0.257169 3 1 0 2.040784 -1.187765 1.065524 4 1 0 2.037084 1.196235 1.063641 5 6 0 0.845177 -1.545831 -0.613315 6 1 0 0.908991 -2.625431 -0.520573 7 1 0 0.257449 -1.170391 -1.445027 8 6 0 0.839326 1.547923 -0.615015 9 1 0 0.899507 2.627861 -0.523784 10 1 0 0.252320 1.169338 -1.445806 11 6 0 -2.206731 -0.671789 0.369475 12 1 0 -2.633827 -1.248187 -0.447542 13 1 0 -1.776241 -1.246583 1.183600 14 6 0 -2.208319 0.664648 0.371082 15 1 0 -1.779202 1.238511 1.186589 16 1 0 -2.636791 1.241999 -0.444538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469301 0.000000 3 H 1.089520 2.165610 0.000000 4 H 2.165613 1.089520 2.384004 0.000000 5 C 1.345546 2.521144 2.091933 3.428082 0.000000 6 H 2.122464 3.496218 2.421475 4.288060 1.085454 7 H 2.135386 2.828016 3.079521 3.880906 1.085414 8 C 2.521140 1.345546 3.428076 2.091936 3.093760 9 H 3.496215 2.122463 4.288055 2.421477 4.175006 10 H 2.828002 2.135381 3.880891 3.079518 2.901149 11 C 3.677491 3.935425 4.334985 4.688426 3.323247 12 H 4.194552 4.609548 4.913756 5.484184 3.495646 13 H 3.413239 3.912378 3.819303 4.530253 3.192223 14 C 3.934821 3.676845 4.687063 4.334243 3.896036 15 H 3.910600 3.412710 4.527004 3.818500 4.228426 16 H 4.609152 4.192886 5.483041 4.911395 4.463696 6 7 8 9 10 6 H 0.000000 7 H 1.842896 0.000000 8 C 4.175004 2.901160 0.000000 9 H 5.253302 3.960763 1.085454 0.000000 10 H 3.960751 2.339734 1.085411 1.842897 0.000000 11 C 3.783731 3.100516 3.895485 4.618908 3.568182 12 H 3.801801 3.059494 4.461958 5.245380 3.894971 13 H 3.466395 3.324362 4.229122 5.008603 4.106764 14 C 4.619230 3.570102 3.322755 3.783328 3.100087 15 H 5.007078 4.108060 3.193463 3.468595 3.325864 16 H 5.247415 3.898362 3.493714 3.798986 3.058558 11 12 13 14 15 11 C 0.000000 12 H 1.087273 0.000000 13 H 1.085592 1.842846 0.000000 14 C 1.336439 2.123709 2.121245 0.000000 15 H 2.121250 3.095873 2.485098 1.085592 0.000000 16 H 2.123712 2.490190 3.095872 1.087271 1.842836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9312760 2.1022877 1.5522978 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.8043597347 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914008. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524698417 A.U. after 9 cycles Convg = 0.8244D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.34D+01 9.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-02 7.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-04 2.65D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 5.76D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 2.25D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834230 -0.000002540 -0.000131853 2 6 0.000836918 0.000006054 -0.000133319 3 1 0.000084149 0.000001045 -0.000025274 4 1 0.000084797 -0.000000844 -0.000025969 5 6 0.000696234 -0.000007797 -0.000034682 6 1 0.000064258 -0.000000225 -0.000006984 7 1 0.000044240 -0.000003367 0.000013656 8 6 0.000695596 0.000011169 -0.000033706 9 1 0.000064608 0.000000462 -0.000007184 10 1 0.000043688 0.000003778 0.000014519 11 6 -0.001472944 -0.000067981 0.000161658 12 1 -0.000173184 0.000029135 0.000118619 13 1 -0.000077231 0.000031075 -0.000094609 14 6 -0.001474701 0.000061353 0.000161251 15 1 -0.000077352 -0.000031036 -0.000094673 16 1 -0.000173305 -0.000030279 0.000118551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474701 RMS 0.000380721 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 = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 8.00915 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481312 -0.732051 0.256078 2 6 0 1.478815 0.737522 0.255077 3 1 0 2.056697 -1.187761 1.061256 4 1 0 2.053157 1.196286 1.059264 5 6 0 0.855622 -1.545957 -0.613629 6 1 0 0.920508 -2.625540 -0.521527 7 1 0 0.264202 -1.170556 -1.442802 8 6 0 0.849758 1.548101 -0.615310 9 1 0 0.911096 2.628024 -0.524772 10 1 0 0.258916 1.169550 -1.443457 11 6 0 -2.229057 -0.671833 0.371749 12 1 0 -2.671615 -1.248178 -0.437099 13 1 0 -1.782753 -1.246470 1.177509 14 6 0 -2.230672 0.664592 0.373351 15 1 0 -1.785763 1.238379 1.180487 16 1 0 -2.674627 1.241808 -0.434107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469575 0.000000 3 H 1.089519 2.165776 0.000000 4 H 2.165779 1.089519 2.384051 0.000000 5 C 1.345482 2.521368 2.091919 3.428201 0.000000 6 H 2.122375 3.496427 2.421433 4.288141 1.085445 7 H 2.135378 2.828222 3.079552 3.881061 1.085463 8 C 2.521363 1.345483 3.428195 2.091923 3.094065 9 H 3.496423 2.122373 4.288135 2.421435 4.175295 10 H 2.828208 2.135373 3.881046 3.079550 2.901491 11 C 3.712660 3.968402 4.371418 4.722278 3.354148 12 H 4.241897 4.652760 4.960409 5.526118 3.544184 13 H 3.430420 3.927458 3.841658 4.549203 3.202951 14 C 3.967769 3.712089 4.720801 4.370854 3.922483 15 H 3.925673 3.429973 4.545864 3.841065 4.236543 16 H 4.652345 4.240326 5.524885 4.958244 4.501836 6 7 8 9 10 6 H 0.000000 7 H 1.842949 0.000000 8 C 4.175294 2.901503 0.000000 9 H 5.253573 3.961119 1.085446 0.000000 10 H 3.961106 2.340112 1.085460 1.842951 0.000000 11 C 3.812436 3.123725 3.921925 4.642561 3.588270 12 H 3.848064 3.104269 4.500111 5.279057 3.930162 13 H 3.477956 3.325931 4.237209 5.016601 4.107923 14 C 4.642813 3.590345 3.353668 3.812138 3.123111 15 H 5.015040 4.109376 3.204183 3.480240 3.327241 16 H 5.281006 3.933661 3.542308 3.845417 3.103174 11 12 13 14 15 11 C 0.000000 12 H 1.087321 0.000000 13 H 1.085654 1.843106 0.000000 14 C 1.336427 2.123664 2.121193 0.000000 15 H 2.121197 3.095849 2.484852 1.085653 0.000000 16 H 2.123667 2.489989 3.095848 1.087319 1.843096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9341520 2.0654702 1.5315353 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.2713396568 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914008. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524924044 A.U. after 9 cycles Convg = 0.9409D-08 -V/T = 2.0061 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=4656112. 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= 1.14D+02 8.02D+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= 1.34D+01 9.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-02 7.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-04 2.67D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 5.75D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 2.22D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763722 -0.000002909 -0.000122711 2 6 0.000766660 0.000006208 -0.000124477 3 1 0.000078087 0.000001327 -0.000026022 4 1 0.000078794 -0.000001188 -0.000026910 5 6 0.000603388 -0.000004972 -0.000008914 6 1 0.000055580 -0.000000168 -0.000004443 7 1 0.000037136 -0.000003311 0.000017204 8 6 0.000602157 0.000007821 -0.000007692 9 1 0.000055925 0.000000368 -0.000004688 10 1 0.000036479 0.000003731 0.000018324 11 6 -0.001313586 -0.000086612 0.000126704 12 1 -0.000149928 0.000038026 0.000136259 13 1 -0.000074378 0.000039415 -0.000117665 14 6 -0.001315545 0.000080688 0.000126455 15 1 -0.000074470 -0.000039241 -0.000117666 16 1 -0.000150023 -0.000039184 0.000136242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315545 RMS 0.000340987 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 = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 8.29519 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494234 -0.732153 0.253962 2 6 0 1.491792 0.737677 0.252924 3 1 0 2.073225 -1.187755 1.056610 4 1 0 2.069897 1.196339 1.054468 5 6 0 0.865672 -1.546071 -0.613575 6 1 0 0.931580 -2.625637 -0.522097 7 1 0 0.270179 -1.170707 -1.439903 8 6 0 0.859781 1.548265 -0.615227 9 1 0 0.922251 2.628173 -0.525388 10 1 0 0.264673 1.169743 -1.440385 11 6 0 -2.251154 -0.671880 0.373700 12 1 0 -2.711174 -1.248164 -0.425468 13 1 0 -1.787152 -1.246364 1.169602 14 6 0 -2.252799 0.664540 0.375298 15 1 0 -1.790217 1.238266 1.172571 16 1 0 -2.714241 1.241604 -0.422485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469832 0.000000 3 H 1.089517 2.165933 0.000000 4 H 2.165935 1.089517 2.384098 0.000000 5 C 1.345427 2.521577 2.091911 3.428313 0.000000 6 H 2.122294 3.496623 2.421399 4.288219 1.085438 7 H 2.135374 2.828415 3.079585 3.881208 1.085508 8 C 2.521572 1.345428 3.428307 2.091916 3.094341 9 H 3.496619 2.122292 4.288213 2.421401 4.175559 10 H 2.828399 2.135369 3.881191 3.079583 2.901803 11 C 3.747786 4.001385 4.408258 4.756592 3.384306 12 H 4.291078 4.697733 5.009059 5.569958 3.594156 13 H 3.445330 3.940582 3.862474 4.566932 3.210454 14 C 4.000716 3.747303 4.754962 4.407922 3.948357 15 H 3.938783 3.444985 4.563464 3.862147 4.242239 16 H 4.697293 4.289619 5.568602 5.007136 4.541301 6 7 8 9 10 6 H 0.000000 7 H 1.842997 0.000000 8 C 4.175558 2.901815 0.000000 9 H 5.253820 3.961443 1.085438 0.000000 10 H 3.961430 2.340457 1.085504 1.843000 0.000000 11 C 3.840497 3.145649 3.947776 4.665749 3.607197 12 H 3.895693 3.150165 4.539574 5.313921 3.966358 13 H 3.486509 3.323831 4.242854 5.022538 4.106043 14 C 4.665924 3.609502 3.383823 3.840317 3.144773 15 H 5.020939 4.107725 3.211667 3.488895 3.324877 16 H 5.315777 3.970031 3.592328 3.893230 3.148843 11 12 13 14 15 11 C 0.000000 12 H 1.087378 0.000000 13 H 1.085721 1.843386 0.000000 14 C 1.336422 2.123622 2.121155 0.000000 15 H 2.121159 3.095840 2.484633 1.085720 0.000000 16 H 2.123624 2.489771 3.095839 1.087377 1.843376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9378261 2.0299934 1.5112574 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.7560641690 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914008. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 399323 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525127464 A.U. after 10 cycles Convg = 0.3542D-08 -V/T = 2.0061 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=4656112. 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= 1.13D+02 8.02D+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= 1.33D+01 9.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-02 7.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-04 2.68D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 5.73D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-15 2.20D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 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 0.000698616 -0.000003584 -0.000113207 2 6 0.000701948 0.000006804 -0.000115506 3 1 0.000071941 0.000001624 -0.000026554 4 1 0.000072742 -0.000001569 -0.000027746 5 6 0.000523566 -0.000002221 0.000012158 6 1 0.000048150 -0.000000159 -0.000002401 7 1 0.000031543 -0.000003226 0.000020161 8 6 0.000521491 0.000004571 0.000013747 9 1 0.000048500 0.000000262 -0.000002719 10 1 0.000030772 0.000003690 0.000021711 11 6 -0.001173058 -0.000111270 0.000096562 12 1 -0.000123925 0.000049596 0.000159486 13 1 -0.000076619 0.000050596 -0.000145801 14 6 -0.001175060 0.000105927 0.000096391 15 1 -0.000076634 -0.000050290 -0.000145763 16 1 -0.000123973 -0.000050750 0.000159480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175060 RMS 0.000306796 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 = 0.28603 NET REACTION COORDINATE UP TO THIS POINT = 8.58122 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507285 -0.732247 0.251827 2 6 0 1.504915 0.737826 0.250736 3 1 0 2.090250 -1.187752 1.051645 4 1 0 2.087212 1.196398 1.049288 5 6 0 0.875320 -1.546166 -0.613157 6 1 0 0.942196 -2.625718 -0.522296 7 1 0 0.275429 -1.170827 -1.436362 8 6 0 0.869380 1.548407 -0.614768 9 1 0 0.932966 2.628305 -0.525652 10 1 0 0.269603 1.169899 -1.436598 11 6 0 -2.272960 -0.671930 0.375309 12 1 0 -2.752597 -1.248145 -0.412389 13 1 0 -1.789185 -1.246261 1.159565 14 6 0 -2.274635 0.664491 0.376902 15 1 0 -1.792307 1.238169 1.162525 16 1 0 -2.755721 1.241383 -0.409414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470075 0.000000 3 H 1.089515 2.166084 0.000000 4 H 2.166087 1.089515 2.384153 0.000000 5 C 1.345378 2.521769 2.091909 3.428420 0.000000 6 H 2.122222 3.496807 2.421376 4.288300 1.085432 7 H 2.135370 2.828585 3.079617 3.881337 1.085548 8 C 2.521764 1.345380 3.428414 2.091915 3.094579 9 H 3.496801 2.122220 4.288293 2.421380 4.175785 10 H 2.828567 2.135365 3.881318 3.079616 2.902061 11 C 3.782742 4.034262 4.445346 4.791242 3.413652 12 H 4.342111 4.744494 5.059664 5.615696 3.645669 13 H 3.457588 3.951413 3.881376 4.583143 3.214354 14 C 4.033540 3.782367 4.789395 4.445306 3.973593 15 H 3.949584 3.457365 4.579479 3.881396 4.245209 16 H 4.744015 4.340783 5.614163 5.058047 4.582183 6 7 8 9 10 6 H 0.000000 7 H 1.843042 0.000000 8 C 4.175785 2.902074 0.000000 9 H 5.254032 3.961710 1.085432 0.000000 10 H 3.961697 2.340734 1.085544 1.843046 0.000000 11 C 3.867844 3.166281 3.972965 4.688415 3.624909 12 H 3.944779 3.197411 4.580435 5.350053 4.003703 13 H 3.491705 3.317703 4.245750 5.026164 4.100792 14 C 4.688501 3.627554 3.413144 3.867800 3.165023 15 H 5.024515 4.102805 3.215524 3.494214 3.318369 16 H 5.351804 4.007649 3.643871 3.942521 3.195748 11 12 13 14 15 11 C 0.000000 12 H 1.087448 0.000000 13 H 1.085796 1.843693 0.000000 14 C 1.336423 2.123583 2.121131 0.000000 15 H 2.121135 3.095847 2.484434 1.085795 0.000000 16 H 2.123585 2.489532 3.095846 1.087447 1.843684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9423392 1.9959000 1.4915106 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.2600265928 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914022. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525311787 A.U. after 10 cycles Convg = 0.3711D-08 -V/T = 2.0061 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=4656112. 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= 1.13D+02 8.02D+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= 1.33D+01 9.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-02 7.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-04 2.69D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 5.78D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 2.16D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.62 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 0.000639839 -0.000004512 -0.000103628 2 6 0.000643897 0.000007707 -0.000106623 3 1 0.000065951 0.000001906 -0.000026857 4 1 0.000066861 -0.000001959 -0.000028535 5 6 0.000456241 0.000000617 0.000029129 6 1 0.000041836 -0.000000061 -0.000000807 7 1 0.000027038 -0.000003057 0.000022464 8 6 0.000453025 0.000001226 0.000031175 9 1 0.000042202 0.000000136 -0.000001237 10 1 0.000026119 0.000003600 0.000024605 11 6 -0.001051418 -0.000142880 0.000071237 12 1 -0.000093874 0.000064234 0.000188952 13 1 -0.000085264 0.000065325 -0.000179966 14 6 -0.001053403 0.000138075 0.000071081 15 1 -0.000085207 -0.000064942 -0.000179946 16 1 -0.000093844 -0.000065416 0.000188957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053403 RMS 0.000278680 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 = 0.28603 NET REACTION COORDINATE UP TO THIS POINT = 8.86724 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520399 -0.732333 0.249702 2 6 0 1.518129 0.737970 0.248536 3 1 0 2.107647 -1.187756 1.046422 4 1 0 2.105017 1.196471 1.043757 5 6 0 0.884560 -1.546234 -0.612390 6 1 0 0.952339 -2.625776 -0.522145 7 1 0 0.280001 -1.170894 -1.432221 8 6 0 0.878540 1.548521 -0.613942 9 1 0 0.943232 2.628410 -0.525598 10 1 0 0.273713 1.169995 -1.432102 11 6 0 -2.294412 -0.671982 0.376564 12 1 0 -2.795865 -1.248126 -0.397597 13 1 0 -1.788684 -1.246149 1.147086 14 6 0 -2.296119 0.664446 0.378153 15 1 0 -1.791862 1.238077 1.150037 16 1 0 -2.799048 1.241149 -0.394632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470305 0.000000 3 H 1.089511 2.166235 0.000000 4 H 2.166238 1.089512 2.384230 0.000000 5 C 1.345336 2.521942 2.091915 3.428523 0.000000 6 H 2.122161 3.496978 2.421372 4.288390 1.085426 7 H 2.135366 2.828721 3.079651 3.881438 1.085585 8 C 2.521935 1.345338 3.428516 2.091924 3.094761 9 H 3.496971 2.122158 4.288383 2.421377 4.175959 10 H 2.828700 2.135360 3.881416 3.079651 2.902234 11 C 3.817397 4.066919 4.482506 4.826100 3.442123 12 H 4.394903 4.792975 5.112071 5.663232 3.698720 13 H 3.466891 3.959688 3.898068 4.597605 3.214349 14 C 4.066116 3.817158 4.823939 4.482864 3.998124 15 H 3.957802 3.466822 4.593645 3.898550 4.245206 16 H 4.792434 4.393731 5.661438 5.110852 4.624488 6 7 8 9 10 6 H 0.000000 7 H 1.843084 0.000000 8 C 4.175958 2.902248 0.000000 9 H 5.254195 3.961887 1.085426 0.000000 10 H 3.961872 2.340897 1.085580 1.843090 0.000000 11 C 3.894404 3.185627 3.997420 4.710502 3.641348 12 H 3.995305 3.246131 4.622693 5.387463 4.042254 13 H 3.493266 3.307257 4.245643 5.027270 4.091875 14 C 4.710475 3.644491 3.441555 3.894523 3.183808 15 H 5.025554 4.094364 3.215439 3.495929 3.307367 16 H 5.389088 4.046614 3.696922 3.993283 3.243959 11 12 13 14 15 11 C 0.000000 12 H 1.087530 0.000000 13 H 1.085879 1.844035 0.000000 14 C 1.336430 2.123550 2.121113 0.000000 15 H 2.121118 3.095867 2.484229 1.085878 0.000000 16 H 2.123551 2.489278 3.095865 1.087529 1.844026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9477370 1.9632284 1.4723411 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.7847713880 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525480045 A.U. after 10 cycles Convg = 0.3764D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.02D+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= 1.32D+01 9.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-02 6.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-04 2.70D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-08 5.88D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 2.07D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.58 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 0.000587625 -0.000005510 -0.000094583 2 6 0.000592738 0.000008874 -0.000098647 3 1 0.000060351 0.000002144 -0.000026998 4 1 0.000061394 -0.000002355 -0.000029382 5 6 0.000400020 0.000003486 0.000042655 6 1 0.000036485 0.000000051 0.000000448 7 1 0.000023378 -0.000002884 0.000024186 8 6 0.000395379 -0.000002203 0.000045273 9 1 0.000036888 -0.000000044 -0.000000156 10 1 0.000022339 0.000003577 0.000027191 11 6 -0.000946767 -0.000181570 0.000050684 12 1 -0.000059148 0.000081921 0.000224299 13 1 -0.000101499 0.000083763 -0.000219918 14 6 -0.000948775 0.000177167 0.000050553 15 1 -0.000101373 -0.000083307 -0.000219904 16 1 -0.000059035 -0.000083110 0.000224300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948775 RMS 0.000256915 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 = 0.28602 NET REACTION COORDINATE UP TO THIS POINT = 9.15326 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533503 -0.732413 0.247608 2 6 0 1.531371 0.738111 0.246332 3 1 0 2.125281 -1.187770 1.041001 4 1 0 2.123225 1.196563 1.037886 5 6 0 0.893382 -1.546271 -0.611293 6 1 0 0.961986 -2.625807 -0.521664 7 1 0 0.283946 -1.170897 -1.427537 8 6 0 0.887242 1.548599 -0.612764 9 1 0 0.953043 2.628485 -0.525263 10 1 0 0.276994 1.170016 -1.426911 11 6 0 -2.315435 -0.672038 0.377471 12 1 0 -2.840910 -1.248111 -0.380778 13 1 0 -1.785511 -1.246010 1.131841 14 6 0 -2.317174 0.664404 0.379056 15 1 0 -1.788750 1.237970 1.134786 16 1 0 -2.844155 1.240907 -0.377819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470526 0.000000 3 H 1.089505 2.166389 0.000000 4 H 2.166393 1.089507 2.384336 0.000000 5 C 1.345300 2.522093 2.091931 3.428622 0.000000 6 H 2.122110 3.497136 2.421390 4.288494 1.085420 7 H 2.135362 2.828819 3.079688 3.881510 1.085620 8 C 2.522085 1.345303 3.428614 2.091944 3.094877 9 H 3.497127 2.122107 4.288487 2.421396 4.176068 10 H 2.828793 2.135356 3.881482 3.079691 2.902306 11 C 3.851602 4.099224 4.519536 4.861020 3.469646 12 H 4.449304 4.843056 5.166057 5.712414 3.753261 13 H 3.472968 3.965169 3.912280 4.610120 3.210162 14 C 4.098303 3.851538 4.858407 4.520441 4.021883 15 H 3.963188 3.473098 4.605719 3.913393 4.242007 16 H 4.842422 4.448326 5.710238 5.165371 4.668196 6 7 8 9 10 6 H 0.000000 7 H 1.843124 0.000000 8 C 4.176069 2.902323 0.000000 9 H 5.254300 3.961955 1.085421 0.000000 10 H 3.961939 2.340924 1.085615 1.843133 0.000000 11 C 3.920095 3.203700 4.021061 4.731948 3.656453 12 H 4.047210 3.296421 4.666318 5.426136 4.082041 13 H 3.490939 3.292220 4.242298 5.025673 4.079010 14 C 4.731773 3.660318 3.468975 3.920424 3.201073 15 H 5.023857 4.082181 3.211129 3.493812 3.291535 16 H 5.427604 4.087019 3.751426 4.045470 3.293508 11 12 13 14 15 11 C 0.000000 12 H 1.087624 0.000000 13 H 1.085973 1.844421 0.000000 14 C 1.336444 2.123526 2.121092 0.000000 15 H 2.121097 3.095896 2.483984 1.085973 0.000000 16 H 2.123527 2.489022 3.095894 1.087624 1.844414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9540543 1.9320223 1.4537965 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.3318862964 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525635076 A.U. after 10 cycles Convg = 0.3798D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.01D+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= 1.32D+01 9.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-02 6.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-04 2.70D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 5.97D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.97D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.55 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 0.000541167 -0.000006498 -0.000086625 2 6 0.000547767 0.000010238 -0.000092190 3 1 0.000055223 0.000002342 -0.000027020 4 1 0.000056405 -0.000002783 -0.000030416 5 6 0.000353219 0.000006144 0.000053198 6 1 0.000031970 0.000000160 0.000001448 7 1 0.000020539 -0.000002835 0.000025487 8 6 0.000346812 -0.000005514 0.000056473 9 1 0.000032437 -0.000000254 0.000000586 10 1 0.000019422 0.000003767 0.000029701 11 6 -0.000855933 -0.000227840 0.000034402 12 1 -0.000019024 0.000102999 0.000266137 13 1 -0.000126674 0.000106061 -0.000265933 14 6 -0.000858099 0.000223760 0.000034447 15 1 -0.000126427 -0.000105543 -0.000265884 16 1 -0.000018803 -0.000104205 0.000266188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858099 RMS 0.000241761 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 = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 9.43928 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546489 -0.732487 0.245564 2 6 0 1.544550 0.738250 0.244126 3 1 0 2.142960 -1.187790 1.035454 4 1 0 2.141708 1.196675 1.031693 5 6 0 0.901771 -1.546280 -0.609908 6 1 0 0.971116 -2.625813 -0.520879 7 1 0 0.287332 -1.170847 -1.422410 8 6 0 0.895456 1.548645 -0.611270 9 1 0 0.962395 2.628532 -0.524699 10 1 0 0.279445 1.169971 -1.421067 11 6 0 -2.335915 -0.672098 0.378055 12 1 0 -2.887754 -1.248103 -0.361448 13 1 0 -1.779403 -1.245833 1.113385 14 6 0 -2.337687 0.664365 0.379646 15 1 0 -1.782703 1.237829 1.116339 16 1 0 -2.891065 1.240665 -0.358477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470739 0.000000 3 H 1.089498 2.166547 0.000000 4 H 2.166552 1.089501 2.384469 0.000000 5 C 1.345271 2.522225 2.091956 3.428717 0.000000 6 H 2.122069 3.497283 2.421425 4.288611 1.085415 7 H 2.135362 2.828886 3.079729 3.881558 1.085654 8 C 2.522215 1.345275 3.428709 2.091974 3.094932 9 H 3.497272 2.122065 4.288604 2.421435 4.176121 10 H 2.828852 2.135355 3.881523 3.079735 2.902291 11 C 3.885133 4.130984 4.556142 4.895780 3.496123 12 H 4.505201 4.894654 5.221403 5.763096 3.809350 13 H 3.475370 3.967475 3.923566 4.620350 3.201359 14 C 4.129890 3.885304 4.892520 4.557796 4.044781 15 H 3.965339 3.475766 4.615301 3.925540 4.235280 16 H 4.893882 4.504468 5.760368 5.221428 4.713374 6 7 8 9 10 6 H 0.000000 7 H 1.843162 0.000000 8 C 4.176123 2.902310 0.000000 9 H 5.254354 3.961928 1.085417 0.000000 10 H 3.961910 2.340832 1.085649 1.843175 0.000000 11 C 3.944812 3.220535 4.043788 4.752680 3.670172 12 H 4.100534 3.348549 4.711358 5.466132 4.123230 13 H 3.484324 3.272196 4.235376 5.021103 4.061823 14 C 4.752304 3.675069 3.495294 3.945419 3.216765 15 H 5.019137 4.065958 3.202152 3.487496 3.270396 16 H 5.467401 4.129110 3.807426 4.099141 3.344581 11 12 13 14 15 11 C 0.000000 12 H 1.087738 0.000000 13 H 1.086088 1.844879 0.000000 14 C 1.336464 2.123517 2.121063 0.000000 15 H 2.121067 3.095941 2.483666 1.086088 0.000000 16 H 2.123519 2.488773 3.095940 1.087738 1.844873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9613030 1.9023661 1.4359441 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.9035101020 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525779559 A.U. after 10 cycles Convg = 0.3851D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.01D+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= 1.31D+01 9.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-02 6.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-04 2.70D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-08 6.06D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-15 1.84D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.53 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 0.000499302 -0.000007343 -0.000079686 2 6 0.000507897 0.000011716 -0.000087318 3 1 0.000050528 0.000002479 -0.000026774 4 1 0.000051842 -0.000003239 -0.000031574 5 6 0.000314656 0.000008154 0.000060815 6 1 0.000028212 0.000000230 0.000002243 7 1 0.000018518 -0.000003007 0.000026306 8 6 0.000306046 -0.000008377 0.000064824 9 1 0.000028767 -0.000000429 0.000001012 10 1 0.000017402 0.000004281 0.000032187 11 6 -0.000776435 -0.000285427 0.000021510 12 1 0.000030029 0.000129437 0.000318258 13 1 -0.000164398 0.000133900 -0.000321233 14 6 -0.000778898 0.000281636 0.000022084 15 1 -0.000163906 -0.000133319 -0.000321112 16 1 0.000030437 -0.000130692 0.000318458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778898 RMS 0.000234462 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 = 0.28600 NET REACTION COORDINATE UP TO THIS POINT = 9.72528 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559209 -0.732553 0.243585 2 6 0 1.557536 0.738390 0.241916 3 1 0 2.160410 -1.187809 1.029893 4 1 0 2.160271 1.196803 1.025217 5 6 0 0.909725 -1.546277 -0.608303 6 1 0 0.979716 -2.625809 -0.519828 7 1 0 0.290285 -1.170782 -1.417013 8 6 0 0.903165 1.548672 -0.609522 9 1 0 0.971299 2.628561 -0.523976 10 1 0 0.281105 1.169889 -1.414675 11 6 0 -2.355715 -0.672159 0.378368 12 1 0 -2.936375 -1.248101 -0.338990 13 1 0 -1.770140 -1.245610 1.091218 14 6 0 -2.357517 0.664328 0.379984 15 1 0 -1.773491 1.237635 1.094218 16 1 0 -2.939745 1.240438 -0.335969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470945 0.000000 3 H 1.089487 2.166705 0.000000 4 H 2.166712 1.089492 2.384617 0.000000 5 C 1.345246 2.522347 2.091984 3.428810 0.000000 6 H 2.122034 3.497423 2.421470 4.288734 1.085411 7 H 2.135368 2.828941 3.079774 3.881597 1.085686 8 C 2.522335 1.345253 3.428801 2.092009 3.094956 9 H 3.497409 2.122030 4.288726 2.421484 4.176143 10 H 2.828897 2.135359 3.881551 3.079782 2.902233 11 C 3.917709 4.161947 4.591924 4.930067 3.521463 12 H 4.562396 4.947609 5.277754 5.815017 3.867030 13 H 3.473654 3.966232 3.931453 4.627944 3.187546 14 C 4.160603 3.918187 4.925896 4.594591 4.066738 15 H 3.963849 3.474393 4.621957 3.934579 4.224735 16 H 4.946631 4.561967 5.811501 5.278721 4.760080 6 7 8 9 10 6 H 0.000000 7 H 1.843193 0.000000 8 C 4.176146 2.902256 0.000000 9 H 5.254379 3.961856 1.085413 0.000000 10 H 3.961835 2.340690 1.085682 1.843213 0.000000 11 C 3.968451 3.236253 4.065503 4.772631 3.682522 12 H 4.155304 3.402859 4.757856 5.507508 4.166048 13 H 3.473057 3.246871 4.224581 5.013336 4.040017 14 C 4.771979 3.688859 3.520403 3.969430 3.230901 15 H 5.011136 4.045481 3.188097 3.476651 3.243532 16 H 5.508525 4.173216 3.864945 4.154335 3.397420 11 12 13 14 15 11 C 0.000000 12 H 1.087878 0.000000 13 H 1.086231 1.845428 0.000000 14 C 1.336489 2.123531 2.121020 0.000000 15 H 2.121023 3.096008 2.483248 1.086231 0.000000 16 H 2.123534 2.488543 3.096009 1.087879 1.845425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9694340 1.8743641 1.4188630 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.5019546871 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525915956 A.U. after 10 cycles Convg = 0.3932D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.01D+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= 1.31D+01 9.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-02 6.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-04 2.70D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 6.15D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-15 1.69D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.51 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 0.000461186 -0.000007766 -0.000073071 2 6 0.000472375 0.000013053 -0.000083476 3 1 0.000046216 0.000002499 -0.000025915 4 1 0.000047659 -0.000003680 -0.000032571 5 6 0.000283803 0.000008926 0.000065427 6 1 0.000025163 0.000000240 0.000002869 7 1 0.000017189 -0.000003427 0.000026094 8 6 0.000272436 -0.000010217 0.000070241 9 1 0.000025839 -0.000000593 0.000001133 10 1 0.000016182 0.000005151 0.000034142 11 6 -0.000707207 -0.000357163 0.000011092 12 1 0.000093453 0.000162656 0.000381766 13 1 -0.000219692 0.000168642 -0.000386392 14 6 -0.000709894 0.000353679 0.000012676 15 1 -0.000218891 -0.000168009 -0.000386206 16 1 0.000094185 -0.000163989 0.000382191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709894 RMS 0.000236887 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 = 0.28599 NET REACTION COORDINATE UP TO THIS POINT = 10.01126 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571574 -0.732611 0.241680 2 6 0 1.570264 0.738532 0.239685 3 1 0 2.177390 -1.187811 1.024453 4 1 0 2.178763 1.196939 1.018505 5 6 0 0.917321 -1.546285 -0.606565 6 1 0 0.987852 -2.625815 -0.518545 7 1 0 0.293046 -1.170762 -1.411577 8 6 0 0.910428 1.548701 -0.607604 9 1 0 0.979847 2.628593 -0.523171 10 1 0 0.282120 1.169824 -1.407885 11 6 0 -2.374832 -0.672220 0.378487 12 1 0 -2.986129 -1.248113 -0.313210 13 1 0 -1.758425 -1.245340 1.065357 14 6 0 -2.376654 0.664291 0.380159 15 1 0 -1.761801 1.237370 1.068456 16 1 0 -2.989539 1.240250 -0.310080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471144 0.000000 3 H 1.089474 2.166854 0.000000 4 H 2.166864 1.089481 2.384758 0.000000 5 C 1.345226 2.522472 2.092008 3.428902 0.000000 6 H 2.122003 3.497563 2.421507 4.288851 1.085407 7 H 2.135385 2.829020 3.079819 3.881654 1.085716 8 C 2.522456 1.345235 3.428892 2.092042 3.094994 9 H 3.497546 2.121997 4.288844 2.421528 4.176179 10 H 2.828960 2.135373 3.881592 3.079831 2.902213 11 C 3.949238 4.192048 4.626644 4.963729 3.545784 12 H 4.620205 5.001316 5.334314 5.867525 3.925797 13 H 3.468462 3.962026 3.936449 4.633398 3.169465 14 C 4.190348 3.950115 4.958298 4.630662 4.087853 15 H 3.959264 3.469634 4.626086 3.941088 4.210953 16 H 5.000037 4.620148 5.862902 5.336513 4.807935 6 7 8 9 10 6 H 0.000000 7 H 1.843215 0.000000 8 C 4.176184 2.902243 0.000000 9 H 5.254416 3.961825 1.085409 0.000000 10 H 3.961800 2.340614 1.085711 1.843244 0.000000 11 C 3.991096 3.251222 4.086294 4.791891 3.693730 12 H 4.211027 3.459101 4.805413 5.549945 4.210248 13 H 3.457817 3.217033 4.210492 5.002890 4.014196 14 C 4.790863 3.702031 3.544399 3.992566 3.243724 15 H 5.000337 4.021450 3.169687 3.461995 3.211611 16 H 5.550636 4.219199 3.923443 4.210574 3.451651 11 12 13 14 15 11 C 0.000000 12 H 1.088017 0.000000 13 H 1.086377 1.845998 0.000000 14 C 1.336513 2.123560 2.120942 0.000000 15 H 2.120942 3.096063 2.482714 1.086378 0.000000 16 H 2.123565 2.488368 3.096067 1.088020 1.845998 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9782637 1.8479241 1.4025293 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.1258769091 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914050. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526045749 A.U. after 10 cycles Convg = 0.4012D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.01D+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= 1.30D+01 9.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-02 5.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-04 2.69D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-08 6.24D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.58D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.51 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 0.000425981 -0.000007442 -0.000066073 2 6 0.000440398 0.000013914 -0.000080043 3 1 0.000042165 0.000002363 -0.000024127 4 1 0.000043738 -0.000004060 -0.000033098 5 6 0.000260551 0.000008089 0.000066871 6 1 0.000022738 0.000000170 0.000003401 7 1 0.000016435 -0.000003842 0.000024305 8 6 0.000245915 -0.000010702 0.000072485 9 1 0.000023567 -0.000000716 0.000001000 10 1 0.000015669 0.000006128 0.000034923 11 6 -0.000647907 -0.000428376 0.000002577 12 1 0.000165832 0.000195927 0.000438884 13 1 -0.000286240 0.000202821 -0.000443255 14 6 -0.000650438 0.000425201 0.000005434 15 1 -0.000285362 -0.000202127 -0.000442862 16 1 0.000166958 -0.000197348 0.000439578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650438 RMS 0.000245682 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 = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 10.29727 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583671 -0.732659 0.239855 2 6 0 1.582851 0.738676 0.237406 3 1 0 2.193843 -1.187781 1.019262 4 1 0 2.197240 1.197078 1.011573 5 6 0 0.924784 -1.546330 -0.604772 6 1 0 0.995721 -2.625853 -0.517041 7 1 0 0.296007 -1.170845 -1.406329 8 6 0 0.917454 1.548753 -0.605590 9 1 0 0.988274 2.628643 -0.522356 10 1 0 0.282766 1.169820 -1.400833 11 6 0 -2.393568 -0.672276 0.378482 12 1 0 -3.035610 -1.248146 -0.284921 13 1 0 -1.746340 -1.245045 1.036841 14 6 0 -2.395410 0.664252 0.380257 15 1 0 -1.749741 1.237048 1.040124 16 1 0 -3.039058 1.240119 -0.281597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471337 0.000000 3 H 1.089459 2.166990 0.000000 4 H 2.167002 1.089468 2.384873 0.000000 5 C 1.345209 2.522611 2.092022 3.428994 0.000000 6 H 2.121971 3.497708 2.421524 4.288952 1.085403 7 H 2.135418 2.829152 3.079864 3.881752 1.085745 8 C 2.522590 1.345221 3.428984 2.092067 3.095091 9 H 3.497687 2.121965 4.288948 2.421552 4.176269 10 H 2.829070 2.135400 3.881669 3.079880 2.902304 11 C 3.980113 4.221682 4.660546 4.997080 3.569625 12 H 4.677486 5.054747 5.389965 5.919691 3.984462 13 H 3.462182 3.956988 3.940639 4.638581 3.149694 14 C 4.219498 3.981520 4.989950 4.666358 4.108606 15 H 3.953709 3.463943 4.629480 3.947287 4.195945 16 H 5.053058 4.677911 5.913560 5.393789 4.856005 6 7 8 9 10 6 H 0.000000 7 H 1.843225 0.000000 8 C 4.176278 2.902343 0.000000 9 H 5.254504 3.961913 1.085406 0.000000 10 H 3.961884 2.340709 1.085740 1.843266 0.000000 11 C 4.013191 3.266181 4.106608 4.810866 3.704328 12 H 4.266566 3.516134 4.853059 5.592630 4.254813 13 H 3.440941 3.185242 4.195078 4.991460 3.986364 14 C 4.809335 3.715265 3.567815 4.015328 3.255842 15 H 4.988419 3.996019 3.149518 3.445956 3.177086 16 H 5.592908 4.266196 3.981735 4.266775 3.506016 11 12 13 14 15 11 C 0.000000 12 H 1.088094 0.000000 13 H 1.086465 1.846424 0.000000 14 C 1.336530 2.123578 2.120804 0.000000 15 H 2.120801 3.096028 2.482097 1.086465 0.000000 16 H 2.123586 2.488270 3.096036 1.088098 1.846427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9874569 1.8225408 1.3866951 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.7661788278 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526168761 A.U. after 10 cycles Convg = 0.3926D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.00D+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= 1.30D+01 9.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-02 6.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-04 2.68D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-08 6.31D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.60D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.51 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 0.000392484 -0.000006175 -0.000058252 2 6 0.000410682 0.000014155 -0.000076601 3 1 0.000038196 0.000002084 -0.000021329 4 1 0.000039849 -0.000004394 -0.000033068 5 6 0.000243830 0.000006178 0.000065083 6 1 0.000020816 0.000000053 0.000003906 7 1 0.000016049 -0.000003561 0.000021280 8 6 0.000225803 -0.000010366 0.000071219 9 1 0.000021830 -0.000000838 0.000000661 10 1 0.000015650 0.000006483 0.000034858 11 6 -0.000599706 -0.000465907 -0.000003618 12 1 0.000222376 0.000214062 0.000457719 13 1 -0.000335036 0.000219312 -0.000461190 14 6 -0.000602632 0.000462903 0.000000267 15 1 -0.000334199 -0.000218132 -0.000459925 16 1 0.000224007 -0.000215855 0.000458990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602632 RMS 0.000248751 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583351 -0.732656 0.239975 2 6 0 1.582513 0.738676 0.237532 3 1 0 2.193336 -1.187775 1.019510 4 1 0 2.196660 1.197078 1.011854 5 6 0 0.924658 -1.546336 -0.604780 6 1 0 0.995587 -2.625858 -0.517033 7 1 0 0.296077 -1.170870 -1.406480 8 6 0 0.917341 1.548757 -0.605613 9 1 0 0.988115 2.628646 -0.522350 10 1 0 0.282925 1.169838 -1.401040 11 6 0 -2.393139 -0.672275 0.378382 12 1 0 -3.036191 -1.248154 -0.282728 13 1 0 -1.744942 -1.245003 1.034493 14 6 0 -2.394983 0.664252 0.380153 15 1 0 -1.748354 1.237026 1.037774 16 1 0 -3.039644 1.240108 -0.279409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471334 0.000000 3 H 1.089444 2.166981 0.000000 4 H 2.166984 1.089442 2.384868 0.000000 5 C 1.345200 2.522606 2.091991 3.428967 0.000000 6 H 2.121967 3.497705 2.421497 4.288929 1.085403 7 H 2.135397 2.829145 3.079822 3.881718 1.085731 8 C 2.522585 1.345206 3.428964 2.092017 3.095102 9 H 3.497685 2.121961 4.288935 2.421519 4.176278 10 H 2.829051 2.135357 3.881633 3.079802 2.902319 11 C 3.979356 4.220951 4.659671 4.996200 3.569085 12 H 4.677513 5.054759 5.389566 5.919276 3.985091 13 H 3.459956 3.955008 3.938722 4.636863 3.147186 14 C 4.218785 3.980748 4.989133 4.665419 4.108139 15 H 3.951759 3.461708 4.627841 3.945302 4.194053 16 H 5.053083 4.677927 5.913196 5.393338 4.856524 6 7 8 9 10 6 H 0.000000 7 H 1.843209 0.000000 8 C 4.176288 2.902366 0.000000 9 H 5.254513 3.961935 1.085404 0.000000 10 H 3.961902 2.340752 1.085711 1.843233 0.000000 11 C 4.012695 3.265916 4.106155 4.810435 3.704193 12 H 4.267107 3.517499 4.853595 5.593035 4.256036 13 H 3.438676 3.182703 4.193185 4.989842 3.984411 14 C 4.808922 3.715041 3.567292 4.014811 3.255681 15 H 4.986834 3.994001 3.147036 3.443670 3.174654 16 H 5.593322 4.267334 3.982387 4.267306 3.507486 11 12 13 14 15 11 C 0.000000 12 H 1.087299 0.000000 13 H 1.085660 1.844561 0.000000 14 C 1.336529 2.123171 2.120370 0.000000 15 H 2.120372 3.094894 2.482034 1.085663 0.000000 16 H 2.123174 2.488267 3.094894 1.087300 1.844562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9877175 1.8231829 1.3870329 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.7888972004 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526170790 A.U. after 8 cycles Convg = 0.8013D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393123 -0.000001336 -0.000056489 2 6 0.000411364 0.000004855 -0.000073913 3 1 0.000044376 0.000000159 -0.000013589 4 1 0.000050676 0.000000376 -0.000019134 5 6 0.000246331 -0.000002279 0.000059842 6 1 0.000021566 -0.000000159 0.000004520 7 1 0.000009004 -0.000000411 0.000013961 8 6 0.000230308 0.000002164 0.000067327 9 1 0.000023325 0.000000160 0.000002235 10 1 0.000001872 0.000000093 0.000019585 11 6 -0.000612451 -0.000002257 -0.000003943 12 1 -0.000136150 0.000000133 0.000084046 13 1 0.000033346 0.000001045 -0.000085151 14 6 -0.000613515 -0.000000821 0.000000419 15 1 0.000033151 -0.000001127 -0.000084462 16 1 -0.000136325 -0.000000593 0.000084746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613515 RMS 0.000163335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000177 Magnitude of corrector gradient = 0.0011334261 Magnitude of analytic gradient = 0.0011316186 Magnitude of difference = 0.0000059671 Angle between gradients (degrees)= 0.2877 Pt 37 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28594 NET REACTION COORDINATE UP TO THIS POINT = 10.58321 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595357 -0.732697 0.238306 2 6 0 1.595111 0.738826 0.235303 3 1 0 2.209444 -1.187720 1.014686 4 1 0 2.215211 1.197230 1.004917 5 6 0 0.932213 -1.546398 -0.602952 6 1 0 1.003426 -2.625911 -0.515368 7 1 0 0.299418 -1.170996 -1.401442 8 6 0 0.924378 1.548811 -0.603553 9 1 0 0.996643 2.628699 -0.521566 10 1 0 0.283488 1.169835 -1.393867 11 6 0 -2.411866 -0.672329 0.378218 12 1 0 -3.085389 -1.248185 -0.254511 13 1 0 -1.733111 -1.244731 1.005708 14 6 0 -2.413754 0.664212 0.380133 15 1 0 -1.736602 1.236714 1.009257 16 1 0 -3.088929 1.239993 -0.250918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471526 0.000000 3 H 1.089456 2.167123 0.000000 4 H 2.167148 1.089479 2.384977 0.000000 5 C 1.345208 2.522767 2.092062 3.429114 0.000000 6 H 2.121948 3.497864 2.421557 4.289067 1.085399 7 H 2.135494 2.829342 3.079959 3.881922 1.085791 8 C 2.522740 1.345228 3.429095 2.092137 3.095219 9 H 3.497835 2.121941 4.289057 2.421603 4.176387 10 H 2.829243 2.135490 3.881817 3.080012 2.902466 11 C 4.010119 4.250606 4.693316 5.029696 3.592986 12 H 4.734763 5.108348 5.445161 5.971816 4.043695 13 H 3.453952 3.950328 3.942977 4.642459 3.127737 14 C 4.247875 4.012174 5.020584 4.701253 4.129013 15 H 3.946504 3.456474 4.631327 3.952013 4.179414 16 H 5.106210 4.735801 5.963916 5.450950 4.904843 6 7 8 9 10 6 H 0.000000 7 H 1.843239 0.000000 8 C 4.176401 2.902508 0.000000 9 H 5.254618 3.962068 1.085404 0.000000 10 H 3.962039 2.340897 1.085799 1.843308 0.000000 11 C 4.034748 3.281298 4.126483 4.829527 3.714671 12 H 4.322567 3.574679 4.901352 5.636004 4.300498 13 H 3.421983 3.151346 4.178019 4.978713 3.956609 14 C 4.827417 3.728713 3.590721 4.037707 3.267697 15 H 4.975149 3.969120 3.127200 3.428071 3.140103 16 H 5.635824 4.314797 4.040588 4.323616 3.561523 11 12 13 14 15 11 C 0.000000 12 H 1.088848 0.000000 13 H 1.087242 1.848465 0.000000 14 C 1.336544 2.123943 2.121010 0.000000 15 H 2.120999 3.096943 2.481449 1.087239 0.000000 16 H 2.123959 2.488183 3.096967 1.088858 1.848470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9967357 1.7982094 1.3714115 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.4132112568 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526279277 A.U. after 11 cycles Convg = 0.1548D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.00D+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= 1.30D+01 9.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-02 6.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-04 2.68D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-08 6.41D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.61D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360783 -0.000009553 -0.000053156 2 6 0.000382594 0.000023218 -0.000077252 3 1 0.000028148 0.000003735 -0.000025657 4 1 0.000025225 -0.000009337 -0.000046016 5 6 0.000233331 0.000012158 0.000064341 6 1 0.000019359 -0.000000050 0.000003666 7 1 0.000024134 -0.000006344 0.000025675 8 6 0.000210681 -0.000021771 0.000069232 9 1 0.000019820 -0.000001707 -0.000001472 10 1 0.000030785 0.000012886 0.000049582 11 6 -0.000551528 -0.000898473 -0.000003514 12 1 0.000606554 0.000412464 0.000773090 13 1 -0.000722283 0.000419633 -0.000779486 14 6 -0.000558695 0.000895499 0.000001439 15 1 -0.000719668 -0.000415837 -0.000776253 16 1 0.000610760 -0.000416519 0.000775782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898473 RMS 0.000395618 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 = 0.28598 NET REACTION COORDINATE UP TO THIS POINT = 10.86919 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607440 -0.732703 0.236614 2 6 0 1.608153 0.738981 0.232670 3 1 0 2.224935 -1.187589 1.010323 4 1 0 2.234587 1.197406 0.997072 5 6 0 0.940181 -1.546515 -0.601235 6 1 0 1.011268 -2.626009 -0.513385 7 1 0 0.304060 -1.171277 -1.397176 8 6 0 0.931571 1.548880 -0.601519 9 1 0 1.005632 2.628760 -0.521120 10 1 0 0.283814 1.169862 -1.386198 11 6 0 -2.431072 -0.672373 0.378223 12 1 0 -3.129730 -1.248197 -0.225100 13 1 0 -1.727174 -1.244530 0.976087 14 6 0 -2.433095 0.664170 0.380453 15 1 0 -1.730946 1.236445 0.980247 16 1 0 -3.133526 1.239908 -0.220915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471690 0.000000 3 H 1.089424 2.167218 0.000000 4 H 2.167241 1.089442 2.385052 0.000000 5 C 1.345182 2.522910 2.092018 3.429165 0.000000 6 H 2.121916 3.498003 2.421513 4.289114 1.085394 7 H 2.135513 2.829512 3.079947 3.882012 1.085806 8 C 2.522873 1.345202 3.429152 2.092098 3.095406 9 H 3.497966 2.121908 4.289118 2.421571 4.176556 10 H 2.829357 2.135478 3.881860 3.079976 2.902703 11 C 4.041445 4.281173 4.726880 5.064329 3.617846 12 H 4.787452 5.158097 5.495669 6.020846 4.098127 13 H 3.453757 3.951124 3.952667 4.653928 3.113506 14 C 4.277601 4.044641 5.052028 4.738335 4.150883 15 H 3.946563 3.457734 4.639595 3.965761 4.169037 16 H 5.155317 4.789591 6.010141 5.504720 4.950140 6 7 8 9 10 6 H 0.000000 7 H 1.843224 0.000000 8 C 4.176579 2.902773 0.000000 9 H 5.254778 3.962317 1.085399 0.000000 10 H 3.962276 2.341252 1.085802 1.843303 0.000000 11 C 4.057261 3.298772 4.147436 4.849457 3.725268 12 H 4.373710 3.629132 4.945655 5.676235 4.341365 13 H 3.409703 3.124685 4.166641 4.971140 3.931126 14 C 4.846428 3.744443 3.614964 4.061686 3.279997 15 H 4.966813 3.948484 3.112651 3.417822 3.108659 16 H 5.675401 4.360551 4.094550 4.376261 3.611234 11 12 13 14 15 11 C 0.000000 12 H 1.087977 0.000000 13 H 1.086406 1.846626 0.000000 14 C 1.336546 2.123474 2.120434 0.000000 15 H 2.120424 3.095627 2.480982 1.086401 0.000000 16 H 2.123494 2.488112 3.095654 1.087990 1.846628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0058602 1.7731377 1.3556586 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.0611097970 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526392822 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.00D+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= 1.29D+01 9.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-02 5.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-04 2.66D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 6.40D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.60D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.53 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 0.000326468 -0.000001841 -0.000039266 2 6 0.000354556 0.000014682 -0.000069866 3 1 0.000030540 0.000001118 -0.000013546 4 1 0.000031358 -0.000005565 -0.000033866 5 6 0.000219851 0.000003143 0.000056341 6 1 0.000017564 -0.000000002 0.000005043 7 1 0.000015696 -0.000001742 0.000013259 8 6 0.000194067 -0.000012531 0.000061899 9 1 0.000018955 -0.000001538 -0.000000836 10 1 0.000016910 0.000006669 0.000036387 11 6 -0.000516831 -0.000394936 -0.000008601 12 1 0.000217016 0.000181118 0.000371885 13 1 -0.000311809 0.000184087 -0.000378377 14 6 -0.000527327 0.000392327 -0.000004081 15 1 -0.000307956 -0.000178793 -0.000372936 16 1 0.000220942 -0.000186197 0.000376562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527327 RMS 0.000212964 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606818 -0.732702 0.236892 2 6 0 1.607478 0.738982 0.232975 3 1 0 2.224004 -1.187580 1.010838 4 1 0 2.233446 1.197407 0.997714 5 6 0 0.939914 -1.546523 -0.601219 6 1 0 1.011013 -2.626017 -0.513362 7 1 0 0.304101 -1.171306 -1.397406 8 6 0 0.931344 1.548882 -0.601548 9 1 0 1.005306 2.628761 -0.521085 10 1 0 0.284096 1.169873 -1.386606 11 6 0 -2.430221 -0.672372 0.377968 12 1 0 -3.131384 -1.248204 -0.221239 13 1 0 -1.723853 -1.244488 0.971720 14 6 0 -2.432241 0.664172 0.380181 15 1 0 -1.727627 1.236458 0.975862 16 1 0 -3.135175 1.239870 -0.217080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471689 0.000000 3 H 1.089414 2.167213 0.000000 4 H 2.167218 1.089410 2.385042 0.000000 5 C 1.345176 2.522906 2.091998 3.429135 0.000000 6 H 2.121912 3.498001 2.421494 4.289087 1.085394 7 H 2.135504 2.829511 3.079924 3.881981 1.085799 8 C 2.522869 1.345185 3.429137 2.092043 3.095417 9 H 3.497968 2.121906 4.289111 2.421539 4.176566 10 H 2.829334 2.135427 3.881824 3.079887 2.902713 11 C 4.039954 4.279715 4.725227 5.062604 3.616734 12 H 4.788129 5.158685 5.495622 6.020653 4.099859 13 H 3.448951 3.946855 3.948460 4.650133 3.108218 14 C 4.276188 4.043093 5.050478 4.736488 4.149910 15 H 3.942358 3.452867 4.636008 3.961326 4.165087 16 H 5.155931 4.790219 6.010082 5.504509 4.951555 6 7 8 9 10 6 H 0.000000 7 H 1.843215 0.000000 8 C 4.176590 2.902799 0.000000 9 H 5.254787 3.962340 1.085396 0.000000 10 H 3.962290 2.341290 1.085768 1.843264 0.000000 11 C 4.056265 3.298091 4.146510 4.848569 3.724931 12 H 4.375289 3.632057 4.947129 5.677408 4.344040 13 H 3.404935 3.119409 4.162710 4.967779 3.927174 14 C 4.845592 3.743843 3.613891 4.060618 3.279597 15 H 4.963532 3.944318 3.107404 3.412958 3.103662 16 H 5.676595 4.362976 4.096325 4.377787 3.614430 11 12 13 14 15 11 C 0.000000 12 H 1.087317 0.000000 13 H 1.085732 1.845077 0.000000 14 C 1.336548 2.123132 2.120075 0.000000 15 H 2.120082 3.094693 2.480952 1.085738 0.000000 16 H 2.123137 2.488080 3.094690 1.087319 1.845078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0062536 1.7743273 1.3563059 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.0935605866 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526394867 A.U. after 9 cycles Convg = 0.3351D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328239 -0.000000143 -0.000037699 2 6 0.000356759 0.000004790 -0.000066652 3 1 0.000034517 0.000000380 -0.000008668 4 1 0.000044143 0.000000415 -0.000017621 5 6 0.000224654 -0.000003473 0.000048765 6 1 0.000018321 -0.000000235 0.000004947 7 1 0.000012129 -0.000000720 0.000009181 8 6 0.000201746 0.000001326 0.000056651 9 1 0.000021178 0.000000076 0.000000831 10 1 0.000001472 0.000000009 0.000017767 11 6 -0.000529523 -0.000008770 -0.000007924 12 1 -0.000109147 0.000003525 0.000088812 13 1 0.000020171 0.000004138 -0.000090954 14 6 -0.000534138 0.000006651 0.000001603 15 1 0.000019379 -0.000004080 -0.000089361 16 1 -0.000109900 -0.000003889 0.000090323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534138 RMS 0.000141832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000976 Magnitude of corrector gradient = 0.0009898895 Magnitude of analytic gradient = 0.0009826421 Magnitude of difference = 0.0000270889 Angle between gradients (degrees)= 1.5164 Pt 39 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28557 NET REACTION COORDINATE UP TO THIS POINT = 11.15476 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617919 -0.732708 0.235689 2 6 0 1.619593 0.739147 0.230755 3 1 0 2.237822 -1.187423 1.007552 4 1 0 2.251371 1.197606 0.990733 5 6 0 0.947642 -1.546658 -0.599613 6 1 0 1.018506 -2.626131 -0.511375 7 1 0 0.309207 -1.171628 -1.393856 8 6 0 0.938259 1.548937 -0.599678 9 1 0 1.014021 2.628811 -0.520820 10 1 0 0.284641 1.169873 -1.379544 11 6 0 -2.448259 -0.672409 0.377684 12 1 0 -3.179401 -1.248222 -0.187991 13 1 0 -1.711838 -1.244234 0.937578 14 6 0 -2.450449 0.664142 0.380233 15 1 0 -1.715958 1.236206 0.942377 16 1 0 -3.183517 1.239763 -0.183193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471865 0.000000 3 H 1.089412 2.167325 0.000000 4 H 2.167364 1.089447 2.385127 0.000000 5 C 1.345182 2.523080 2.092031 3.429270 0.000000 6 H 2.121898 3.498165 2.421519 4.289202 1.085389 7 H 2.135601 2.829758 3.080027 3.882207 1.085849 8 C 2.523030 1.345211 3.429245 2.092153 3.095609 9 H 3.498116 2.121889 4.289202 2.421606 4.176740 10 H 2.829562 2.135575 3.882008 3.080098 2.902999 11 C 4.069104 4.308305 4.756189 5.095027 3.640270 12 H 4.843505 5.211077 5.547912 6.071635 4.158242 13 H 3.441162 3.941044 3.950689 4.655366 3.086625 14 C 4.303918 4.073476 5.079538 4.771206 4.170703 15 H 3.935831 3.446646 4.637952 3.967811 4.149317 16 H 5.207677 4.846838 6.058055 5.560386 5.000403 6 7 8 9 10 6 H 0.000000 7 H 1.843219 0.000000 8 C 4.176773 2.903084 0.000000 9 H 5.254953 3.962612 1.085397 0.000000 10 H 3.962565 2.341674 1.085862 1.843340 0.000000 11 C 4.077489 3.315296 4.166308 4.867519 3.735049 12 H 4.430083 3.691932 4.994869 5.720748 4.389370 13 H 3.385836 3.086337 4.145839 4.955574 3.896523 14 C 4.863591 3.759408 3.636816 4.083427 3.291397 15 H 4.950589 3.918793 3.085548 3.396039 3.065634 16 H 5.719252 4.413574 4.154286 4.434273 3.669368 11 12 13 14 15 11 C 0.000000 12 H 1.089090 0.000000 13 H 1.087557 1.849503 0.000000 14 C 1.336555 2.124003 2.120867 0.000000 15 H 2.120838 3.097060 2.480448 1.087539 0.000000 16 H 2.124050 2.487994 3.097129 1.089118 1.849501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0152351 1.7510843 1.3416023 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.7391810189 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526488560 A.U. after 11 cycles Convg = 0.1497D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 8.00D+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= 1.29D+01 9.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-02 5.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-04 2.66D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-08 6.50D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.60D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.58 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 0.000298745 -0.000000651 -0.000030598 2 6 0.000332561 0.000020693 -0.000070060 3 1 0.000022775 0.000001632 -0.000013203 4 1 0.000017848 -0.000010323 -0.000044774 5 6 0.000220583 0.000004986 0.000048349 6 1 0.000017055 0.000000048 0.000004553 7 1 0.000022952 -0.000002375 0.000011343 8 6 0.000188513 -0.000021618 0.000051689 9 1 0.000017741 -0.000003089 -0.000004093 10 1 0.000032038 0.000011798 0.000048112 11 6 -0.000481560 -0.001039936 -0.000003170 12 1 0.000809182 0.000476542 0.000793915 13 1 -0.000912639 0.000482563 -0.000802935 14 6 -0.000505362 0.001038006 0.000002627 15 1 -0.000900828 -0.000469750 -0.000793740 16 1 0.000820397 -0.000488526 0.000801984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039936 RMS 0.000442288 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617578 -0.732697 0.235793 2 6 0 1.619335 0.739146 0.230753 3 1 0 2.237080 -1.187403 1.007963 4 1 0 2.250957 1.197617 0.990774 5 6 0 0.947606 -1.546663 -0.599715 6 1 0 1.018330 -2.626134 -0.511350 7 1 0 0.309638 -1.171646 -1.394325 8 6 0 0.938165 1.548922 -0.599776 9 1 0 1.013944 2.628795 -0.520999 10 1 0 0.284722 1.169837 -1.379691 11 6 0 -2.447896 -0.672403 0.377713 12 1 0 -3.178384 -1.248200 -0.185379 13 1 0 -1.712151 -1.244220 0.935003 14 6 0 -2.450112 0.664149 0.380307 15 1 0 -1.716319 1.236250 0.939890 16 1 0 -3.182545 1.239710 -0.180499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471853 0.000000 3 H 1.089397 2.167315 0.000000 4 H 2.167321 1.089392 2.385123 0.000000 5 C 1.345168 2.523057 2.091995 3.429206 0.000000 6 H 2.121892 3.498147 2.421490 4.289152 1.085389 7 H 2.135572 2.829719 3.079979 3.882116 1.085839 8 C 2.523007 1.345179 3.429210 2.092052 3.095599 9 H 3.498105 2.121887 4.289190 2.421554 4.176727 10 H 2.829476 2.135466 3.881904 3.079928 2.902956 11 C 4.068397 4.307718 4.755149 5.094314 3.639935 12 H 4.841940 5.209684 5.545720 6.069851 4.157469 13 H 3.440588 3.940622 3.950313 4.655309 3.085634 14 C 4.303274 4.072884 5.078579 4.770461 4.170446 15 H 3.935400 3.446240 4.637682 3.967790 4.148672 16 H 5.206234 4.845384 6.056043 5.558471 4.999777 6 7 8 9 10 6 H 0.000000 7 H 1.843211 0.000000 8 C 4.176762 2.903075 0.000000 9 H 5.254940 3.962588 1.085391 0.000000 10 H 3.962524 2.341662 1.085800 1.843279 0.000000 11 C 4.077036 3.315623 4.165955 4.867231 3.734906 12 H 4.429150 3.692385 4.994156 5.720083 4.389349 13 H 3.384842 3.085234 4.145041 4.954975 3.895251 14 C 4.863241 3.759745 3.636455 4.083120 3.291296 15 H 4.949992 3.918039 3.084578 3.395249 3.064153 16 H 5.718529 4.413996 4.153512 4.433511 3.669453 11 12 13 14 15 11 C 0.000000 12 H 1.087303 0.000000 13 H 1.085756 1.845294 0.000000 14 C 1.336557 2.123078 2.119940 0.000000 15 H 2.119954 3.094569 2.480478 1.085765 0.000000 16 H 2.123085 2.487918 3.094562 1.087305 1.845293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0155017 1.7516160 1.3418903 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.7722198152 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526497965 A.U. after 9 cycles Convg = 0.6782D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296872 0.000000467 -0.000026499 2 6 0.000333149 0.000004693 -0.000064057 3 1 0.000028988 0.000000540 -0.000005378 4 1 0.000041308 0.000000539 -0.000016727 5 6 0.000222915 -0.000004272 0.000038138 6 1 0.000017244 -0.000000268 0.000004942 7 1 0.000015323 -0.000000921 0.000005701 8 6 0.000194411 0.000000472 0.000046369 9 1 0.000020936 0.000000019 -0.000000522 10 1 0.000001655 -0.000000213 0.000016293 11 6 -0.000498532 0.000004915 -0.000005656 12 1 -0.000109150 -0.000002477 0.000083727 13 1 0.000025629 -0.000001986 -0.000085572 14 6 -0.000504869 -0.000005887 0.000007074 15 1 0.000024435 0.000002199 -0.000083522 16 1 -0.000110316 0.000002180 0.000085689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504869 RMS 0.000133603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000029 Magnitude of corrector gradient = 0.0009272833 Magnitude of analytic gradient = 0.0009256285 Magnitude of difference = 0.0000117161 Angle between gradients (degrees)= 0.7173 Pt 40 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618140 -0.732683 0.235828 2 6 0 1.620076 0.739152 0.230597 3 1 0 2.237449 -1.187377 1.008157 4 1 0 2.252052 1.197657 0.990303 5 6 0 0.948162 -1.546660 -0.599658 6 1 0 1.018649 -2.626130 -0.511102 7 1 0 0.310436 -1.171643 -1.394462 8 6 0 0.938575 1.548889 -0.599690 9 1 0 1.014476 2.628765 -0.521082 10 1 0 0.284700 1.169753 -1.379219 11 6 0 -2.448949 -0.672394 0.377671 12 1 0 -3.176013 -1.248223 -0.189177 13 1 0 -1.716542 -1.244281 0.938668 14 6 0 -2.451192 0.664151 0.380311 15 1 0 -1.720759 1.236292 0.943637 16 1 0 -3.180226 1.239775 -0.184213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471845 0.000000 3 H 1.089396 2.167317 0.000000 4 H 2.167323 1.089391 2.385146 0.000000 5 C 1.345164 2.523039 2.091988 3.429195 0.000000 6 H 2.121895 3.498136 2.421494 4.289155 1.085388 7 H 2.135561 2.829684 3.079968 3.882082 1.085839 8 C 2.522988 1.345175 3.429198 2.092048 3.095564 9 H 3.498093 2.121889 4.289193 2.421560 4.176691 10 H 2.829435 2.135452 3.881863 3.079917 2.902895 11 C 4.070008 4.309415 4.756579 5.096255 3.641411 12 H 4.840487 5.208487 5.544627 6.069382 4.155283 13 H 3.446131 3.945680 3.955011 4.659986 3.091687 14 C 4.304820 4.074710 5.079931 4.772549 4.171766 15 H 3.940317 3.452065 4.641740 3.973273 4.153278 16 H 5.204934 4.844130 6.055082 5.557959 4.998040 6 7 8 9 10 6 H 0.000000 7 H 1.843210 0.000000 8 C 4.176727 2.903019 0.000000 9 H 5.254907 3.962521 1.085390 0.000000 10 H 3.962454 2.341588 1.085800 1.843282 0.000000 11 C 4.078142 3.317214 4.167091 4.868339 3.735371 12 H 4.426901 3.689703 4.992213 5.718514 4.386267 13 H 3.390075 3.091507 4.149457 4.958813 3.899375 14 C 4.864192 3.761190 3.637813 4.084492 3.291911 15 H 4.953678 3.923087 3.090571 3.400867 3.069519 16 H 5.716873 4.411844 4.151228 4.431513 3.665877 11 12 13 14 15 11 C 0.000000 12 H 1.086977 0.000000 13 H 1.085446 1.844479 0.000000 14 C 1.336549 2.122935 2.119808 0.000000 15 H 2.119825 3.094163 2.480582 1.085456 0.000000 16 H 2.122939 2.488007 3.094151 1.086978 1.844479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0151676 1.7502851 1.3411570 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.7497320145 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526497213 A.U. after 9 cycles Convg = 0.2084D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291409 0.000000811 -0.000023737 2 6 0.000328596 0.000004981 -0.000061460 3 1 0.000031176 0.000000252 -0.000004869 4 1 0.000043915 0.000000610 -0.000017323 5 6 0.000216524 -0.000004821 0.000039191 6 1 0.000017725 -0.000000230 0.000005314 7 1 0.000013575 -0.000000811 0.000005996 8 6 0.000186566 0.000000242 0.000047222 9 1 0.000021641 -0.000000023 -0.000000436 10 1 -0.000000370 -0.000000059 0.000017937 11 6 -0.000486934 0.000182715 -0.000008641 12 1 -0.000280116 -0.000084948 -0.000046357 13 1 0.000196375 -0.000083160 0.000042974 14 6 -0.000492138 -0.000183403 0.000003166 15 1 0.000194070 0.000082607 0.000045153 16 1 -0.000282013 0.000085235 -0.000044131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492138 RMS 0.000151668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004106 Magnitude of corrector gradient = 0.0008859316 Magnitude of analytic gradient = 0.0010507874 Magnitude of difference = 0.0005161325 Angle between gradients (degrees)= 29.3645 Pt 40 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617509 -0.732694 0.235837 2 6 0 1.619323 0.739147 0.230736 3 1 0 2.236915 -1.187392 1.008090 4 1 0 2.251026 1.197625 0.990686 5 6 0 0.947609 -1.546667 -0.599723 6 1 0 1.018279 -2.626137 -0.511301 7 1 0 0.309762 -1.171658 -1.394434 8 6 0 0.938125 1.548914 -0.599775 9 1 0 1.013965 2.628788 -0.521059 10 1 0 0.284587 1.169821 -1.379605 11 6 0 -2.447838 -0.672398 0.377697 12 1 0 -3.178585 -1.248220 -0.185573 13 1 0 -1.711836 -1.244244 0.935154 14 6 0 -2.450063 0.664151 0.380305 15 1 0 -1.716027 1.236280 0.940072 16 1 0 -3.182768 1.239740 -0.180663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471851 0.000000 3 H 1.089399 2.167315 0.000000 4 H 2.167319 1.089392 2.385123 0.000000 5 C 1.345168 2.523054 2.091997 3.429203 0.000000 6 H 2.121890 3.498143 2.421489 4.289147 1.085389 7 H 2.135573 2.829717 3.079982 3.882113 1.085839 8 C 2.523004 1.345178 3.429208 2.092052 3.095596 9 H 3.498102 2.121885 4.289188 2.421553 4.176722 10 H 2.829470 2.135462 3.881898 3.079925 2.902950 11 C 4.068268 4.307650 4.754947 5.094316 3.639884 12 H 4.842094 5.209881 5.545825 6.070125 4.157652 13 H 3.440242 3.940389 3.949834 4.655113 3.085442 14 C 4.303161 4.072825 5.078395 4.770471 4.170413 15 H 3.935133 3.445992 4.637302 3.967564 4.148580 16 H 5.206403 4.845609 6.056161 5.558773 4.999969 6 7 8 9 10 6 H 0.000000 7 H 1.843211 0.000000 8 C 4.176758 2.903073 0.000000 9 H 5.254935 3.962584 1.085391 0.000000 10 H 3.962518 2.341661 1.085799 1.843279 0.000000 11 C 4.076933 3.315730 4.165864 4.867203 3.734705 12 H 4.429269 3.692665 4.994279 5.720247 4.389328 13 H 3.384581 3.085305 4.144880 4.954889 3.895064 14 C 4.863163 3.759858 3.636369 4.083105 3.291094 15 H 4.949866 3.918150 3.084379 3.395120 3.063948 16 H 5.718665 4.414278 4.153673 4.433722 3.669455 11 12 13 14 15 11 C 0.000000 12 H 1.087583 0.000000 13 H 1.086031 1.845914 0.000000 14 C 1.336553 2.123235 2.120096 0.000000 15 H 2.120109 3.094979 2.480532 1.086038 0.000000 16 H 2.123243 2.487969 3.094975 1.087587 1.845911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0154564 1.7516712 1.3419280 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.7698011921 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526497595 A.U. after 9 cycles Convg = 0.5110D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297857 -0.000000175 -0.000026150 2 6 0.000335458 0.000004970 -0.000063638 3 1 0.000028110 0.000000716 -0.000005772 4 1 0.000041050 0.000000541 -0.000016555 5 6 0.000223284 -0.000004825 0.000038446 6 1 0.000016978 -0.000000405 0.000004683 7 1 0.000015520 -0.000001074 0.000005767 8 6 0.000193933 0.000001470 0.000046448 9 1 0.000020839 0.000000052 -0.000000693 10 1 0.000001031 -0.000000232 0.000015581 11 6 -0.000499516 -0.000166856 -0.000006414 12 1 0.000033374 0.000077249 0.000192754 13 1 -0.000116418 0.000076514 -0.000194029 14 6 -0.000508392 0.000165832 0.000006475 15 1 -0.000116330 -0.000075670 -0.000191767 16 1 0.000033220 -0.000078106 0.000194865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508392 RMS 0.000149101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006367 Magnitude of corrector gradient = 0.0009485504 Magnitude of analytic gradient = 0.0010329988 Magnitude of difference = 0.0004664214 Angle between gradients (degrees)= 26.7947 Pt 40 Step number 4 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 = 0.28543 NET REACTION COORDINATE UP TO THIS POINT = 11.44019 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628835 -0.732669 0.234837 2 6 0 1.632122 0.739324 0.228229 3 1 0 2.250040 -1.187167 1.005747 4 1 0 2.270100 1.197899 0.982915 5 6 0 0.956077 -1.546815 -0.598253 6 1 0 1.025945 -2.626261 -0.508961 7 1 0 0.316701 -1.172025 -1.391903 8 6 0 0.945428 1.548906 -0.597967 9 1 0 1.023415 2.628776 -0.521311 10 1 0 0.284927 1.169663 -1.371976 11 6 0 -2.466804 -0.672414 0.377470 12 1 0 -3.222877 -1.248196 -0.154045 13 1 0 -1.705279 -1.244002 0.902703 14 6 0 -2.469299 0.664139 0.380575 15 1 0 -1.709996 1.236084 0.908580 16 1 0 -3.227565 1.239628 -0.148200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472011 0.000000 3 H 1.089388 2.167423 0.000000 4 H 2.167471 1.089430 2.385259 0.000000 5 C 1.345168 2.523201 2.092010 3.429315 0.000000 6 H 2.121887 3.498294 2.421516 4.289267 1.085383 7 H 2.135652 2.829914 3.080057 3.882275 1.085886 8 C 2.523131 1.345203 3.429286 2.092163 3.095740 9 H 3.498229 2.121878 4.289281 2.421638 4.176843 10 H 2.829630 2.135600 3.881995 3.080133 2.903161 11 C 4.098565 4.337796 4.786264 5.128634 3.665069 12 H 4.894498 5.259980 5.594790 6.119547 4.213093 13 H 3.438579 3.940399 3.957070 4.666149 3.070404 14 C 4.332091 4.104938 5.107870 4.807246 4.192806 15 H 3.934172 3.446651 4.643649 3.980972 4.137998 16 H 5.255597 4.899853 6.101237 5.612974 5.046749 6 7 8 9 10 6 H 0.000000 7 H 1.843208 0.000000 8 C 4.176891 2.903291 0.000000 9 H 5.255052 3.962759 1.085392 0.000000 10 H 3.962694 2.341988 1.085900 1.843368 0.000000 11 C 4.099094 3.335895 4.186773 4.887462 3.745107 12 H 4.480794 3.750561 5.039407 5.761666 4.431037 13 H 3.370908 3.059216 4.132626 4.946918 3.867928 14 C 4.882082 3.778223 3.660699 4.107584 3.303445 15 H 4.940901 3.898553 3.069009 3.384629 3.030687 16 H 5.759131 4.463708 4.208541 4.487736 3.720231 11 12 13 14 15 11 C 0.000000 12 H 1.088890 0.000000 13 H 1.087430 1.849280 0.000000 14 C 1.336558 2.123847 2.120694 0.000000 15 H 2.120661 3.096714 2.480098 1.087407 0.000000 16 H 2.123909 2.487836 3.096800 1.088926 1.849274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0240153 1.7276357 1.3267893 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.4003594523 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526588291 A.U. after 11 cycles Convg = 0.1714D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 7.99D+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= 1.29D+01 9.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-02 5.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-04 2.65D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-08 6.53D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-15 1.62D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262270 0.000004574 -0.000014781 2 6 0.000306936 0.000019182 -0.000067720 3 1 0.000020776 0.000000709 -0.000005836 4 1 0.000016718 -0.000010928 -0.000045413 5 6 0.000214542 0.000000368 0.000037320 6 1 0.000016186 0.000000565 0.000005542 7 1 0.000024346 -0.000000626 0.000003676 8 6 0.000172692 -0.000022248 0.000041450 9 1 0.000017433 -0.000004392 -0.000005845 10 1 0.000031863 0.000011641 0.000049497 11 6 -0.000439340 -0.000924818 -0.000004409 12 1 0.000742220 0.000421386 0.000680056 13 1 -0.000844624 0.000432991 -0.000689059 14 6 -0.000470763 0.000924918 0.000002745 15 1 -0.000828140 -0.000416400 -0.000677814 16 1 0.000756884 -0.000436922 0.000690592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924918 RMS 0.000395464 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628224 -0.732660 0.235029 2 6 0 1.631570 0.739320 0.228333 3 1 0 2.248935 -1.187142 1.006335 4 1 0 2.269243 1.197901 0.983192 5 6 0 0.955928 -1.546825 -0.598403 6 1 0 1.025687 -2.626267 -0.508998 7 1 0 0.317137 -1.172047 -1.392524 8 6 0 0.945231 1.548894 -0.598117 9 1 0 1.023225 2.628760 -0.521526 10 1 0 0.285077 1.169635 -1.372325 11 6 0 -2.466086 -0.672406 0.377467 12 1 0 -3.222609 -1.248187 -0.150171 13 1 0 -1.704189 -1.243966 0.898860 14 6 0 -2.468582 0.664148 0.380599 15 1 0 -1.708898 1.236121 0.904785 16 1 0 -3.227294 1.239579 -0.144276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471999 0.000000 3 H 1.089381 2.167414 0.000000 4 H 2.167422 1.089374 2.385241 0.000000 5 C 1.345160 2.523182 2.091991 3.429251 0.000000 6 H 2.121880 3.498275 2.421498 4.289210 1.085382 7 H 2.135635 2.829883 3.080032 3.882190 1.085882 8 C 2.523113 1.345173 3.429257 2.092067 3.095738 9 H 3.498220 2.121875 4.289270 2.421590 4.176835 10 H 2.829550 2.135490 3.881902 3.079964 2.903128 11 C 4.097230 4.336589 4.784543 5.127211 3.664302 12 H 4.893335 5.258945 5.592765 6.117866 4.213106 13 H 3.436143 3.938314 3.954992 4.664545 3.067530 14 C 4.330829 4.103667 5.106250 4.805725 4.192149 15 H 3.932054 3.444289 4.641870 3.979096 4.135899 16 H 5.254489 4.898740 6.099341 5.611135 5.046744 6 7 8 9 10 6 H 0.000000 7 H 1.843208 0.000000 8 C 4.176887 2.903292 0.000000 9 H 5.255043 3.962744 1.085385 0.000000 10 H 3.962664 2.341989 1.085836 1.843304 0.000000 11 C 4.098277 3.335992 4.186052 4.886838 3.744835 12 H 4.480611 3.752205 5.039366 5.761573 4.432086 13 H 3.368240 3.056366 4.130427 4.945128 3.865349 14 C 4.881407 3.778335 3.659888 4.106854 3.303165 15 H 4.939107 3.896373 3.066096 3.382056 3.027472 16 H 5.758961 4.465093 4.208517 4.487656 3.721525 11 12 13 14 15 11 C 0.000000 12 H 1.087314 0.000000 13 H 1.085826 1.845558 0.000000 14 C 1.336561 2.123040 2.119856 0.000000 15 H 2.119876 3.094518 2.480098 1.085839 0.000000 16 H 2.123050 2.487777 3.094507 1.087317 1.845554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0242847 1.7286065 1.3273361 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.4394901134 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526596067 A.U. after 9 cycles Convg = 0.7109D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261792 0.000001313 -0.000012251 2 6 0.000310741 0.000004789 -0.000063826 3 1 0.000022527 0.000000737 -0.000001347 4 1 0.000039180 0.000000641 -0.000016926 5 6 0.000220947 -0.000004805 0.000027405 6 1 0.000015651 -0.000000308 0.000005320 7 1 0.000019294 -0.000001053 0.000001523 8 6 0.000181923 -0.000001718 0.000037909 9 1 0.000020602 -0.000000184 -0.000002246 10 1 0.000000710 -0.000000578 0.000016031 11 6 -0.000463897 -0.000000307 -0.000004745 12 1 -0.000095613 0.000000463 0.000088994 13 1 0.000017922 0.000000951 -0.000090669 14 6 -0.000471443 0.000001259 0.000011403 15 1 0.000016591 -0.000000511 -0.000088092 16 1 -0.000096927 -0.000000687 0.000091517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471443 RMS 0.000124680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000828 Magnitude of corrector gradient = 0.0008715035 Magnitude of analytic gradient = 0.0008638072 Magnitude of difference = 0.0000196659 Angle between gradients (degrees)= 1.1951 Pt 41 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628584 -0.732644 0.235135 2 6 0 1.632169 0.739328 0.228185 3 1 0 2.248895 -1.187107 1.006774 4 1 0 2.270175 1.197948 0.982739 5 6 0 0.956468 -1.546828 -0.598418 6 1 0 1.025918 -2.626268 -0.508754 7 1 0 0.318148 -1.172060 -1.392923 8 6 0 0.945565 1.548853 -0.598087 9 1 0 1.023728 2.628723 -0.521719 10 1 0 0.284980 1.169536 -1.371900 11 6 0 -2.466938 -0.672391 0.377449 12 1 0 -3.220812 -1.248204 -0.153364 13 1 0 -1.707608 -1.244010 0.901961 14 6 0 -2.469453 0.664155 0.380633 15 1 0 -1.712352 1.236151 0.907981 16 1 0 -3.225534 1.239657 -0.147375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471993 0.000000 3 H 1.089380 2.167418 0.000000 4 H 2.167426 1.089374 2.385271 0.000000 5 C 1.345156 2.523163 2.091986 3.429238 0.000000 6 H 2.121883 3.498265 2.421504 4.289214 1.085382 7 H 2.135627 2.829850 3.080025 3.882154 1.085884 8 C 2.523094 1.345170 3.429245 2.092065 3.095700 9 H 3.498208 2.121878 4.289274 2.421598 4.176796 10 H 2.829509 2.135479 3.881857 3.079956 2.903068 11 C 4.098436 4.337961 4.785401 5.128818 3.665605 12 H 4.892175 5.258069 5.591722 6.117624 4.211522 13 H 3.440396 3.942298 3.958300 4.668237 3.072480 14 C 4.331988 4.105142 5.107057 4.807446 4.193319 15 H 3.935826 3.448880 4.644719 3.983411 4.139663 16 H 5.253451 4.897821 6.098411 5.610857 5.045501 6 7 8 9 10 6 H 0.000000 7 H 1.843207 0.000000 8 C 4.176850 2.903237 0.000000 9 H 5.255007 3.962675 1.085384 0.000000 10 H 3.962592 2.341925 1.085837 1.843308 0.000000 11 C 4.099150 3.337752 4.186976 4.887801 3.745125 12 H 4.478848 3.750539 5.037857 5.760414 4.429545 13 H 3.372375 3.061920 4.133952 4.948244 3.868598 14 C 4.882163 3.779935 3.661001 4.108050 3.303586 15 H 4.942018 3.900842 3.070919 3.386654 3.031769 16 H 5.757674 4.463793 4.206758 4.486186 3.718613 11 12 13 14 15 11 C 0.000000 12 H 1.087038 0.000000 13 H 1.085561 1.844862 0.000000 14 C 1.336552 2.122925 2.119737 0.000000 15 H 2.119764 3.094176 2.480174 1.085577 0.000000 16 H 2.122931 2.487872 3.094157 1.087038 1.844860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0239389 1.7275479 1.3267609 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.4213668102 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526595351 A.U. after 9 cycles Convg = 0.2206D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257049 0.000001554 -0.000009680 2 6 0.000307084 0.000005298 -0.000061363 3 1 0.000024404 0.000000682 -0.000001097 4 1 0.000041708 0.000000521 -0.000017973 5 6 0.000215373 -0.000005809 0.000027970 6 1 0.000016205 0.000000005 0.000005596 7 1 0.000018308 -0.000001401 0.000002244 8 6 0.000174782 -0.000001705 0.000038181 9 1 0.000021462 -0.000000408 -0.000002346 10 1 -0.000000756 -0.000000073 0.000018275 11 6 -0.000453431 0.000149151 -0.000006776 12 1 -0.000246421 -0.000068563 -0.000014211 13 1 0.000167890 -0.000067806 0.000010759 14 6 -0.000459492 -0.000147956 0.000008698 15 1 0.000164848 0.000066977 0.000013384 16 1 -0.000249014 0.000069533 -0.000011661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459492 RMS 0.000137379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002537 Magnitude of corrector gradient = 0.0008270881 Magnitude of analytic gradient = 0.0009517924 Magnitude of difference = 0.0004189650 Angle between gradients (degrees)= 26.0530 Pt 41 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628046 -0.732656 0.235111 2 6 0 1.631474 0.739322 0.228327 3 1 0 2.248544 -1.187126 1.006597 4 1 0 2.269194 1.197910 0.983142 5 6 0 0.955931 -1.546833 -0.598456 6 1 0 1.025604 -2.626273 -0.508964 7 1 0 0.317394 -1.172069 -1.392787 8 6 0 0.945166 1.548885 -0.598156 9 1 0 1.023241 2.628750 -0.521647 10 1 0 0.284948 1.169615 -1.372300 11 6 0 -2.465933 -0.672398 0.377470 12 1 0 -3.222914 -1.248198 -0.149977 13 1 0 -1.703589 -1.243990 0.898657 14 6 0 -2.468433 0.664153 0.380619 15 1 0 -1.708313 1.236151 0.904619 16 1 0 -3.227612 1.239610 -0.144047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471998 0.000000 3 H 1.089382 2.167413 0.000000 4 H 2.167419 1.089373 2.385240 0.000000 5 C 1.345160 2.523179 2.091993 3.429245 0.000000 6 H 2.121878 3.498271 2.421498 4.289203 1.085382 7 H 2.135637 2.829883 3.080034 3.882185 1.085882 8 C 2.523110 1.345171 3.429253 2.092065 3.095736 9 H 3.498217 2.121874 4.289267 2.421589 4.176832 10 H 2.829543 2.135484 3.881892 3.079957 2.903126 11 C 4.096896 4.336351 4.784040 5.127018 3.664181 12 H 4.893454 5.259129 5.592696 6.118059 4.213439 13 H 3.435338 3.937705 3.954016 4.664013 3.066939 14 C 4.330518 4.103424 5.105777 4.805522 4.192054 15 H 3.931378 3.443601 4.641055 3.978465 4.135509 16 H 5.254618 4.898946 6.099288 5.611343 5.047057 6 7 8 9 10 6 H 0.000000 7 H 1.843207 0.000000 8 C 4.176884 2.903296 0.000000 9 H 5.255039 3.962743 1.085385 0.000000 10 H 3.962661 2.341998 1.085832 1.843302 0.000000 11 C 4.098075 3.336224 4.185873 4.886750 3.744603 12 H 4.480833 3.752886 5.039586 5.761832 4.432267 13 H 3.367580 3.056184 4.129952 4.944794 3.864843 14 C 4.881245 3.778559 3.659701 4.106765 3.302927 15 H 4.938708 3.896291 3.065466 3.381561 3.026859 16 H 5.759172 4.465715 4.208793 4.487989 3.721771 11 12 13 14 15 11 C 0.000000 12 H 1.087551 0.000000 13 H 1.086057 1.846077 0.000000 14 C 1.336557 2.123171 2.119990 0.000000 15 H 2.120008 3.094864 2.480153 1.086067 0.000000 16 H 2.123184 2.487820 3.094858 1.087556 1.846072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0242140 1.7287822 1.3274472 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.4398608355 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526595750 A.U. after 8 cycles Convg = 0.3995D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262637 0.000000773 -0.000012059 2 6 0.000313601 0.000004691 -0.000063643 3 1 0.000021667 0.000000748 -0.000001421 4 1 0.000039350 0.000000954 -0.000016085 5 6 0.000222270 -0.000005508 0.000027653 6 1 0.000015414 -0.000000665 0.000005140 7 1 0.000019166 -0.000000983 0.000001191 8 6 0.000182047 -0.000000256 0.000037925 9 1 0.000020612 0.000000021 -0.000002307 10 1 -0.000000713 -0.000000978 0.000014404 11 6 -0.000465850 -0.000146115 -0.000005302 12 1 0.000028633 0.000068036 0.000174588 13 1 -0.000105625 0.000067764 -0.000175729 14 6 -0.000476726 0.000147001 0.000010992 15 1 -0.000105208 -0.000066327 -0.000172784 16 1 0.000028724 -0.000069155 0.000177436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476726 RMS 0.000137858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004029 Magnitude of corrector gradient = 0.0008909637 Magnitude of analytic gradient = 0.0009551113 Magnitude of difference = 0.0004101192 Angle between gradients (degrees)= 25.3659 Pt 41 Step number 4 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 = 0.28524 NET REACTION COORDINATE UP TO THIS POINT = 11.72543 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638389 -0.732599 0.234668 2 6 0 1.643863 0.739512 0.225760 3 1 0 2.259022 -1.186796 1.006184 4 1 0 2.287952 1.198260 0.975109 5 6 0 0.964725 -1.547027 -0.597394 6 1 0 1.032891 -2.626432 -0.506377 7 1 0 0.326586 -1.172552 -1.392248 8 6 0 0.952324 1.548805 -0.596660 9 1 0 1.032991 2.628666 -0.522753 10 1 0 0.284917 1.169296 -1.364656 11 6 0 -2.484298 -0.672375 0.377289 12 1 0 -3.266765 -1.248142 -0.115133 13 1 0 -1.696254 -1.243700 0.862886 14 6 0 -2.487130 0.664178 0.381092 15 1 0 -1.701614 1.236009 0.870103 16 1 0 -3.272082 1.239521 -0.107973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472148 0.000000 3 H 1.089366 2.167521 0.000000 4 H 2.167580 1.089415 2.385434 0.000000 5 C 1.345156 2.523306 2.091993 3.429329 0.000000 6 H 2.121881 3.498413 2.421526 4.289318 1.085378 7 H 2.135707 2.830046 3.080096 3.882279 1.085931 8 C 2.523211 1.345197 3.429297 2.092185 3.095857 9 H 3.498328 2.121871 4.289353 2.421689 4.176918 10 H 2.829651 2.135619 3.881899 3.080176 2.903315 11 C 4.125592 4.365558 4.812403 5.160526 3.689279 12 H 4.944560 5.308601 5.638744 6.166716 4.269358 13 H 3.431578 3.936425 3.958281 4.674362 3.050449 14 C 4.358019 4.134599 5.132524 4.841437 4.214518 15 H 3.928717 3.442950 4.644905 3.991126 4.124100 16 H 5.302771 4.952564 6.141781 5.664693 5.094596 6 7 8 9 10 6 H 0.000000 7 H 1.843204 0.000000 8 C 4.176990 2.903497 0.000000 9 H 5.255124 3.962864 1.085389 0.000000 10 H 3.962784 2.342381 1.085946 1.843415 0.000000 11 C 4.119444 3.358944 4.206256 4.906962 3.754287 12 H 4.532085 3.814303 5.084830 5.803766 4.474344 13 H 3.351874 3.030276 4.116227 4.935990 3.835300 14 C 4.899618 3.799383 3.683533 4.131272 3.314668 15 H 4.928556 3.877241 3.048381 3.370105 2.990803 16 H 5.799750 4.518613 4.263810 4.542623 3.773118 11 12 13 14 15 11 C 0.000000 12 H 1.089147 0.000000 13 H 1.087763 1.850147 0.000000 14 C 1.336561 2.123920 2.120756 0.000000 15 H 2.120705 3.096997 2.479725 1.087731 0.000000 16 H 2.124013 2.487679 3.097125 1.089199 1.850139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0323848 1.7058453 1.3129716 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.0828491574 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526678349 A.U. after 11 cycles Convg = 0.1902D-08 -V/T = 2.0062 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=4656112. 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= 1.13D+02 7.99D+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= 1.28D+01 9.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-02 5.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-04 2.64D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 6.57D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.64D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228344 0.000011223 0.000005456 2 6 0.000291159 0.000016974 -0.000068131 3 1 0.000015201 0.000000591 0.000002353 4 1 0.000013575 -0.000012593 -0.000047901 5 6 0.000216912 -0.000005915 0.000020063 6 1 0.000014421 0.000002168 0.000005765 7 1 0.000029864 -0.000000527 -0.000005058 8 6 0.000158411 -0.000022413 0.000027848 9 1 0.000016547 -0.000007212 -0.000009358 10 1 0.000034415 0.000013717 0.000051752 11 6 -0.000407122 -0.001073259 -0.000001706 12 1 0.000923697 0.000487882 0.000721725 13 1 -0.001028031 0.000506786 -0.000730298 14 6 -0.000450430 0.001076313 0.000007317 15 1 -0.001003305 -0.000483328 -0.000715649 16 1 0.000946343 -0.000510406 0.000735823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076313 RMS 0.000452135 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637807 -0.732585 0.234879 2 6 0 1.643426 0.739508 0.225792 3 1 0 2.257803 -1.186755 1.006920 4 1 0 2.287343 1.198267 0.975195 5 6 0 0.964673 -1.547038 -0.597583 6 1 0 1.032619 -2.626436 -0.506366 7 1 0 0.327315 -1.172577 -1.393071 8 6 0 0.952142 1.548782 -0.596814 9 1 0 1.032882 2.628636 -0.523059 10 1 0 0.284933 1.169245 -1.364868 11 6 0 -2.483713 -0.672363 0.377321 12 1 0 -3.265723 -1.248140 -0.111740 13 1 0 -1.696192 -1.243640 0.859612 14 6 0 -2.486535 0.664190 0.381169 15 1 0 -1.701519 1.236025 0.866914 16 1 0 -3.271014 1.239489 -0.104494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472132 0.000000 3 H 1.089364 2.167513 0.000000 4 H 2.167522 1.089355 2.385416 0.000000 5 C 1.345153 2.523280 2.091989 3.429254 0.000000 6 H 2.121879 3.498388 2.421527 4.289255 1.085374 7 H 2.135697 2.830006 3.080088 3.882176 1.085931 8 C 2.523189 1.345168 3.429268 2.092088 3.095845 9 H 3.498316 2.121873 4.289345 2.421651 4.176896 10 H 2.829561 2.135503 3.881795 3.079997 2.903268 11 C 4.124420 4.364587 4.810713 5.159426 3.688747 12 H 4.942727 5.307016 5.636000 6.164647 4.268680 13 H 3.430309 3.935436 3.957147 4.673844 3.048880 14 C 4.356900 4.133569 5.130916 4.840249 4.214062 15 H 3.927594 3.441835 4.643888 3.990510 4.122956 16 H 5.301016 4.950837 6.139195 5.662398 5.094007 6 7 8 9 10 6 H 0.000000 7 H 1.843205 0.000000 8 C 4.176973 2.903485 0.000000 9 H 5.255099 3.962823 1.085377 0.000000 10 H 3.962733 2.342375 1.085874 1.843337 0.000000 11 C 4.118724 3.359520 4.205654 4.906498 3.753950 12 H 4.531133 3.815421 5.084138 5.803153 4.474510 13 H 3.350288 3.028896 4.114909 4.934993 3.833430 14 C 4.899018 3.799920 3.682860 4.130735 3.314326 15 H 4.927475 3.876217 3.046677 3.368731 2.988528 16 H 5.798977 4.519564 4.262990 4.541855 3.773358 11 12 13 14 15 11 C 0.000000 12 H 1.087308 0.000000 13 H 1.085887 1.845798 0.000000 14 C 1.336562 2.122993 2.119756 0.000000 15 H 2.119781 3.094442 2.479682 1.085906 0.000000 16 H 2.123009 2.487646 3.094430 1.087311 1.845794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0325699 1.7066497 1.3134370 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.1215652345 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526688550 A.U. after 9 cycles Convg = 0.7133D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223401 0.000002516 0.000005833 2 6 0.000292200 0.000004878 -0.000066926 3 1 0.000014441 0.000001078 0.000004132 4 1 0.000038046 0.000000825 -0.000017769 5 6 0.000226728 -0.000005992 0.000012081 6 1 0.000013971 -0.000000350 0.000005949 7 1 0.000025519 -0.000001384 -0.000004279 8 6 0.000170615 -0.000004169 0.000027392 9 1 0.000020879 -0.000000424 -0.000004644 10 1 -0.000001028 -0.000001018 0.000016108 11 6 -0.000434362 0.000005025 -0.000001625 12 1 -0.000086896 -0.000001335 0.000083529 13 1 0.000014424 -0.000000842 -0.000084771 14 6 -0.000442413 -0.000001599 0.000019591 15 1 0.000012887 0.000001341 -0.000081419 16 1 -0.000088413 0.000001450 0.000086816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442413 RMS 0.000116708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000451 Magnitude of corrector gradient = 0.0008152015 Magnitude of analytic gradient = 0.0008085788 Magnitude of difference = 0.0000161791 Angle between gradients (degrees)= 1.0418 Pt 42 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638283 -0.732557 0.235080 2 6 0 1.644343 0.739523 0.225526 3 1 0 2.257543 -1.186686 1.007739 4 1 0 2.288883 1.198344 0.974359 5 6 0 0.965525 -1.547051 -0.597638 6 1 0 1.032933 -2.626444 -0.505955 7 1 0 0.329033 -1.172622 -1.393842 8 6 0 0.952605 1.548719 -0.596767 9 1 0 1.033690 2.628576 -0.523435 10 1 0 0.284593 1.169095 -1.364086 11 6 0 -2.484971 -0.672339 0.377297 12 1 0 -3.263279 -1.248147 -0.116693 13 1 0 -1.701024 -1.243696 0.864403 14 6 0 -2.487824 0.664204 0.381252 15 1 0 -1.706412 1.236045 0.871901 16 1 0 -3.268629 1.239610 -0.109253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472123 0.000000 3 H 1.089366 2.167522 0.000000 4 H 2.167531 1.089357 2.385470 0.000000 5 C 1.345148 2.523255 2.091987 3.429234 0.000000 6 H 2.121884 3.498374 2.421538 4.289259 1.085375 7 H 2.135692 2.829963 3.080088 3.882121 1.085937 8 C 2.523161 1.345164 3.429249 2.092090 3.095797 9 H 3.498299 2.121877 4.289352 2.421664 4.176843 10 H 2.829503 2.135490 3.881725 3.079993 2.903198 11 C 4.126145 4.366649 4.811803 5.161939 3.690738 12 H 4.941142 5.305912 5.634501 6.164594 4.266549 13 H 3.436318 3.941168 3.961572 4.679210 3.056154 14 C 4.358562 4.135787 5.131938 4.842934 4.215863 15 H 3.932927 3.448463 4.647689 3.996786 4.128489 16 H 5.299603 4.949694 6.137847 5.662319 5.092354 6 7 8 9 10 6 H 0.000000 7 H 1.843208 0.000000 8 C 4.176923 2.903423 0.000000 9 H 5.255050 3.962734 1.085378 0.000000 10 H 3.962640 2.342327 1.085878 1.843346 0.000000 11 C 4.119989 3.362415 4.206997 4.907987 3.754168 12 H 4.528649 3.813335 5.081988 5.801583 4.470620 13 H 3.356247 3.037409 4.119994 4.939560 3.838020 14 C 4.900125 3.802574 3.684486 4.132588 3.314727 15 H 4.931665 3.883079 3.053706 3.375539 2.994699 16 H 5.797170 4.517987 4.260520 4.539904 3.768948 11 12 13 14 15 11 C 0.000000 12 H 1.086897 0.000000 13 H 1.085492 1.844779 0.000000 14 C 1.336552 2.122820 2.119569 0.000000 15 H 2.119603 3.093924 2.479759 1.085516 0.000000 16 H 2.122829 2.487774 3.093898 1.086896 1.844777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0320348 1.7051091 1.3125963 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.0947298222 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526687454 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217399 0.000002366 0.000009019 2 6 0.000287259 0.000005796 -0.000063951 3 1 0.000015857 0.000001707 0.000003328 4 1 0.000041249 0.000000300 -0.000020330 5 6 0.000217382 -0.000006539 0.000013025 6 1 0.000014539 0.000000678 0.000006300 7 1 0.000026231 -0.000002599 -0.000001331 8 6 0.000159345 -0.000004880 0.000028331 9 1 0.000022012 -0.000001217 -0.000005000 10 1 -0.000002201 -0.000000135 0.000021055 11 6 -0.000418617 0.000231003 -0.000004218 12 1 -0.000317544 -0.000105678 -0.000057995 13 1 0.000243424 -0.000105200 0.000053354 14 6 -0.000424271 -0.000227196 0.000015902 15 1 0.000239275 0.000103886 0.000056986 16 1 -0.000321340 0.000107708 -0.000054475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424271 RMS 0.000147910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006432 Magnitude of corrector gradient = 0.0007525128 Magnitude of analytic gradient = 0.0010247516 Magnitude of difference = 0.0006465459 Angle between gradients (degrees)= 39.0121 Pt 42 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637607 -0.732578 0.234987 2 6 0 1.643365 0.739511 0.225756 3 1 0 2.257313 -1.186728 1.007273 4 1 0 2.287437 1.198279 0.975018 5 6 0 0.964704 -1.547048 -0.597645 6 1 0 1.032510 -2.626442 -0.506292 7 1 0 0.327703 -1.172607 -1.393424 8 6 0 0.952051 1.548767 -0.596838 9 1 0 1.032938 2.628620 -0.523233 10 1 0 0.284654 1.169214 -1.364713 11 6 0 -2.483569 -0.672353 0.377316 12 1 0 -3.266055 -1.248142 -0.111787 13 1 0 -1.695593 -1.243680 0.859617 14 6 0 -2.486394 0.664196 0.381196 15 1 0 -1.700934 1.236059 0.866987 16 1 0 -3.271357 1.239532 -0.104476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472129 0.000000 3 H 1.089363 2.167509 0.000000 4 H 2.167518 1.089354 2.385415 0.000000 5 C 1.345152 2.523276 2.091991 3.429244 0.000000 6 H 2.121876 3.498382 2.421527 4.289244 1.085373 7 H 2.135695 2.830001 3.080087 3.882161 1.085928 8 C 2.523184 1.345166 3.429259 2.092088 3.095841 9 H 3.498310 2.121871 4.289338 2.421652 4.176889 10 H 2.829546 2.135493 3.881773 3.079988 2.903264 11 C 4.124073 4.364392 4.810134 5.159362 3.688662 12 H 4.942870 5.307269 5.635926 6.165014 4.269043 13 H 3.429521 3.934904 3.956073 4.673437 3.048413 14 C 4.356574 4.133369 5.130365 4.840179 4.214001 15 H 3.926935 3.441232 4.642984 3.990013 4.122676 16 H 5.301168 4.951118 6.139130 5.662792 5.094355 6 7 8 9 10 6 H 0.000000 7 H 1.843201 0.000000 8 C 4.176966 2.903488 0.000000 9 H 5.255090 3.962817 1.085377 0.000000 10 H 3.962724 2.342393 1.085869 1.843335 0.000000 11 C 4.118500 3.359915 4.205453 4.906448 3.753544 12 H 4.531336 3.816202 5.084329 5.803441 4.474480 13 H 3.349669 3.029021 4.114492 4.934761 3.832894 14 C 4.898838 3.800298 3.682651 4.130696 3.313902 15 H 4.927122 3.876403 3.046129 3.368382 2.987895 16 H 5.799179 4.520292 4.263242 4.542234 3.773376 11 12 13 14 15 11 C 0.000000 12 H 1.087677 0.000000 13 H 1.086248 1.846617 0.000000 14 C 1.336557 2.123192 2.119963 0.000000 15 H 2.119983 3.094973 2.479755 1.086263 0.000000 16 H 2.123213 2.487690 3.094971 1.087684 1.846613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0324770 1.7068054 1.3135397 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.1199711683 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526687964 A.U. after 9 cycles Convg = 0.4606D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223982 0.000002096 0.000005790 2 6 0.000296350 0.000005010 -0.000067790 3 1 0.000013682 0.000000542 0.000004854 4 1 0.000038047 0.000001382 -0.000016691 5 6 0.000229144 -0.000006917 0.000013818 6 1 0.000013647 -0.000001332 0.000005933 7 1 0.000024181 -0.000000627 -0.000006198 8 6 0.000170666 -0.000002662 0.000028807 9 1 0.000020781 0.000000122 -0.000004706 10 1 -0.000003234 -0.000001742 0.000013542 11 6 -0.000436762 -0.000218062 -0.000003287 12 1 0.000113837 0.000102156 0.000207871 13 1 -0.000185151 0.000101718 -0.000207986 14 6 -0.000450373 0.000221566 0.000018581 15 1 -0.000183773 -0.000099464 -0.000204177 16 1 0.000114976 -0.000103786 0.000211640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450373 RMS 0.000146346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009938 Magnitude of corrector gradient = 0.0008501530 Magnitude of analytic gradient = 0.0010139120 Magnitude of difference = 0.0006166318 Angle between gradients (degrees)= 37.3451 Pt 42 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637898 -0.732574 0.234979 2 6 0 1.643723 0.739513 0.225681 3 1 0 2.257505 -1.186726 1.007343 4 1 0 2.287880 1.198293 0.974864 5 6 0 0.964993 -1.547046 -0.597647 6 1 0 1.032691 -2.626442 -0.506216 7 1 0 0.328087 -1.172602 -1.393506 8 6 0 0.952295 1.548759 -0.596828 9 1 0 1.033202 2.628614 -0.523264 10 1 0 0.284768 1.169191 -1.364590 11 6 0 -2.484139 -0.672352 0.377343 12 1 0 -3.264831 -1.248148 -0.113477 13 1 0 -1.697890 -1.243673 0.861344 14 6 0 -2.486967 0.664196 0.381236 15 1 0 -1.703230 1.236040 0.868729 16 1 0 -3.270134 1.239550 -0.106149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472128 0.000000 3 H 1.089364 2.167515 0.000000 4 H 2.167523 1.089354 2.385433 0.000000 5 C 1.345151 2.523271 2.091987 3.429243 0.000000 6 H 2.121881 3.498383 2.421531 4.289254 1.085374 7 H 2.135695 2.829991 3.080086 3.882153 1.085933 8 C 2.523179 1.345166 3.429258 2.092087 3.095832 9 H 3.498310 2.121875 4.289346 2.421656 4.176879 10 H 2.829539 2.135496 3.881765 3.079992 2.903249 11 C 4.124934 4.365274 4.810891 5.160283 3.689473 12 H 4.942063 5.306574 5.635264 6.164589 4.267924 13 H 3.432352 3.937445 3.958498 4.675730 3.051498 14 C 4.357392 4.134305 5.131075 4.841160 4.214716 15 H 3.929404 3.444146 4.645043 3.992700 4.124953 16 H 5.300416 4.950367 6.138523 5.662315 5.093426 6 7 8 9 10 6 H 0.000000 7 H 1.843204 0.000000 8 C 4.176958 2.903470 0.000000 9 H 5.255083 3.962796 1.085377 0.000000 10 H 3.962704 2.342372 1.085875 1.843339 0.000000 11 C 4.119131 3.360770 4.206118 4.907052 3.753992 12 H 4.530192 3.814871 5.083352 5.802611 4.473082 13 H 3.352364 3.032159 4.116725 4.936660 3.835052 14 C 4.899374 3.801062 3.683421 4.131422 3.314429 15 H 4.928945 3.878854 3.049174 3.371197 2.990704 16 H 5.798297 4.519177 4.262075 4.541165 3.771730 11 12 13 14 15 11 C 0.000000 12 H 1.087163 0.000000 13 H 1.085749 1.845426 0.000000 14 C 1.336556 2.122939 2.119695 0.000000 15 H 2.119726 3.094271 2.479729 1.085771 0.000000 16 H 2.122951 2.487714 3.094250 1.087164 1.845423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0323165 1.7061350 1.3131631 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.1123927710 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526688217 A.U. after 8 cycles Convg = 0.8242D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220545 0.000002372 0.000007168 2 6 0.000290681 0.000005363 -0.000066083 3 1 0.000015344 0.000001039 0.000004227 4 1 0.000039836 0.000000950 -0.000018222 5 6 0.000223939 -0.000006155 0.000012370 6 1 0.000014228 -0.000000229 0.000006288 7 1 0.000025299 -0.000001511 -0.000003742 8 6 0.000166426 -0.000004682 0.000027586 9 1 0.000021421 -0.000000393 -0.000004526 10 1 -0.000002032 -0.000001003 0.000017369 11 6 -0.000427685 0.000080476 -0.000002097 12 1 -0.000169436 -0.000036256 0.000033487 13 1 0.000095520 -0.000035538 -0.000036314 14 6 -0.000434590 -0.000076910 0.000018805 15 1 0.000092656 0.000034945 -0.000033018 16 1 -0.000172153 0.000037534 0.000036702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434590 RMS 0.000119977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003181 Magnitude of corrector gradient = 0.0007839154 Magnitude of analytic gradient = 0.0008312278 Magnitude of difference = 0.0002219263 Angle between gradients (degrees)= 15.4366 Pt 42 Step number 5 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 = 0.28489 NET REACTION COORDINATE UP TO THIS POINT = 12.01032 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646367 -0.732486 0.235299 2 6 0 1.654933 0.739713 0.223153 3 1 0 2.264043 -1.186264 1.009413 4 1 0 2.305581 1.198690 0.966661 5 6 0 0.973661 -1.547309 -0.597136 6 1 0 1.039072 -2.626651 -0.503426 7 1 0 0.339616 -1.173255 -1.395543 8 6 0 0.958748 1.548624 -0.595706 9 1 0 1.042886 2.628462 -0.525420 10 1 0 0.283818 1.168757 -1.357000 11 6 0 -2.500670 -0.672285 0.377157 12 1 0 -3.309590 -1.248032 -0.071653 13 1 0 -1.686114 -1.243332 0.818530 14 6 0 -2.503860 0.664264 0.381890 15 1 0 -1.692150 1.235953 0.827538 16 1 0 -3.315571 1.239469 -0.062735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472274 0.000000 3 H 1.089353 2.167627 0.000000 4 H 2.167693 1.089406 2.385698 0.000000 5 C 1.345146 2.523385 2.091995 3.429283 0.000000 6 H 2.121882 3.498515 2.421560 4.289339 1.085375 7 H 2.135772 2.830138 3.080163 3.882157 1.085994 8 C 2.523263 1.345192 3.429259 2.092224 3.095970 9 H 3.498407 2.121870 4.289413 2.421765 4.176960 10 H 2.829608 2.135631 3.881666 3.080230 2.903496 11 C 4.149899 4.391639 4.833882 5.191157 3.712936 12 H 4.992145 5.355794 5.677843 6.212462 4.325730 13 H 3.421483 3.930589 3.955178 4.681777 3.028352 14 C 4.381413 4.162505 5.152779 4.874247 4.235882 15 H 3.920611 3.437223 4.642378 4.000324 4.108868 16 H 5.347734 5.003739 6.177846 5.714776 5.142882 6 7 8 9 10 6 H 0.000000 7 H 1.843222 0.000000 8 C 4.177067 2.903738 0.000000 9 H 5.255160 3.962923 1.085388 0.000000 10 H 3.962842 2.342994 1.086001 1.843488 0.000000 11 C 4.138205 3.385360 4.224509 4.926091 3.761664 12 H 4.582344 3.882651 5.129779 5.846124 4.517253 13 H 3.329831 3.001768 4.097606 4.923863 3.798913 14 C 4.915920 3.823755 3.705056 4.154599 3.324064 15 H 4.914341 3.856741 3.025004 3.354101 2.946383 16 H 5.839864 4.577992 4.318500 4.597775 3.825667 11 12 13 14 15 11 C 0.000000 12 H 1.089617 0.000000 13 H 1.088305 1.851519 0.000000 14 C 1.336562 2.124095 2.120916 0.000000 15 H 2.120831 3.097554 2.479309 1.088257 0.000000 16 H 2.124235 2.487525 3.097751 1.089692 1.851512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0401596 1.6857399 1.3001937 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.7892063214 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526757808 A.U. after 11 cycles Convg = 0.2119D-08 -V/T = 2.0062 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=4656126. 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= 1.13D+02 7.98D+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= 1.28D+01 9.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-02 5.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-04 2.64D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-08 6.62D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 1.68D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.69 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 0.000192970 0.000017596 0.000032660 2 6 0.000287281 0.000014667 -0.000073960 3 1 0.000001686 0.000002844 0.000008701 4 1 0.000006678 -0.000015802 -0.000052807 5 6 0.000230858 -0.000011016 -0.000007360 6 1 0.000010408 0.000005544 0.000005135 7 1 0.000043222 -0.000004496 -0.000009452 8 6 0.000146610 -0.000022777 0.000010074 9 1 0.000014177 -0.000012452 -0.000014423 10 1 0.000040729 0.000019306 0.000055910 11 6 -0.000387084 -0.001342064 0.000002567 12 1 0.001239452 0.000610044 0.000801395 13 1 -0.001344504 0.000637018 -0.000807731 14 6 -0.000448429 0.001348017 0.000017333 15 1 -0.001308755 -0.000603645 -0.000787609 16 1 0.001274702 -0.000642786 0.000819568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348017 RMS 0.000559144 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645952 -0.732448 0.235575 2 6 0 1.654954 0.739717 0.222934 3 1 0 2.262436 -1.186157 1.010673 4 1 0 2.305772 1.198734 0.966166 5 6 0 0.974065 -1.547333 -0.597461 6 1 0 1.038865 -2.626658 -0.503230 7 1 0 0.341447 -1.173330 -1.397012 8 6 0 0.958756 1.548566 -0.595927 9 1 0 1.043155 2.628391 -0.526052 10 1 0 0.283578 1.168642 -1.356849 11 6 0 -2.500676 -0.672261 0.377317 12 1 0 -3.307032 -1.248042 -0.070429 13 1 0 -1.688640 -1.243247 0.817593 14 6 0 -2.503880 0.664284 0.382202 15 1 0 -1.694700 1.235942 0.826908 16 1 0 -3.313031 1.239489 -0.061224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472247 0.000000 3 H 1.089349 2.167615 0.000000 4 H 2.167624 1.089337 2.385700 0.000000 5 C 1.345145 2.523341 2.091994 3.429177 0.000000 6 H 2.121889 3.498479 2.421584 4.289266 1.085367 7 H 2.135755 2.830066 3.080148 3.881993 1.085987 8 C 2.523224 1.345163 3.429206 2.092121 3.095937 9 H 3.498383 2.121879 4.289399 2.421742 4.176906 10 H 2.829491 2.135501 3.881509 3.080028 2.903439 11 C 4.149486 4.391671 4.832438 5.191272 3.713457 12 H 4.989140 5.353368 5.673762 6.210057 4.323786 13 H 3.423326 3.932605 3.956202 4.684087 3.030650 14 C 4.381035 4.162566 5.151395 4.874362 4.236400 15 H 3.922268 3.439652 4.643194 4.003068 4.110687 16 H 5.344917 5.001139 6.174022 5.712104 5.141315 6 7 8 9 10 6 H 0.000000 7 H 1.843204 0.000000 8 C 4.177021 2.903709 0.000000 9 H 5.255100 3.962834 1.085370 0.000000 10 H 3.962754 2.343031 1.085915 1.843380 0.000000 11 C 4.138040 3.387768 4.224564 4.926370 3.761426 12 H 4.579816 3.882886 5.127778 5.844523 4.515276 13 H 3.331318 3.005099 4.098898 4.925208 3.799349 14 C 4.915824 3.826005 3.705204 4.155010 3.323944 15 H 4.915416 3.859573 3.027048 3.356377 2.947356 16 H 5.837932 4.578344 4.316202 4.595810 3.823514 11 12 13 14 15 11 C 0.000000 12 H 1.087294 0.000000 13 H 1.085942 1.846022 0.000000 14 C 1.336558 2.122950 2.119636 0.000000 15 H 2.119662 3.094350 2.479214 1.085969 0.000000 16 H 2.122976 2.487555 3.094340 1.087296 1.846019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0400173 1.6858019 1.3002634 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.8182426010 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526773814 A.U. after 9 cycles Convg = 0.7566D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178927 0.000004185 0.000029872 2 6 0.000278368 0.000005278 -0.000074334 3 1 0.000003614 0.000001850 0.000011206 4 1 0.000038047 0.000000965 -0.000019863 5 6 0.000242693 -0.000008802 -0.000008711 6 1 0.000012035 0.000000334 0.000006857 7 1 0.000034776 -0.000001980 -0.000012216 8 6 0.000161107 -0.000005738 0.000014604 9 1 0.000022013 -0.000001445 -0.000008079 10 1 -0.000004159 -0.000001637 0.000016571 11 6 -0.000409119 0.000013549 0.000002601 12 1 -0.000078435 -0.000004453 0.000070279 13 1 0.000010905 -0.000004169 -0.000071342 14 6 -0.000418893 -0.000007614 0.000033861 15 1 0.000008688 0.000004471 -0.000066362 16 1 -0.000080565 0.000005207 0.000075055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418893 RMS 0.000110193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000502 Magnitude of corrector gradient = 0.0007633530 Magnitude of analytic gradient = 0.0007634398 Magnitude of difference = 0.0000203033 Angle between gradients (degrees)= 1.5239 Pt 43 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646612 -0.732389 0.236017 2 6 0 1.656522 0.739748 0.222419 3 1 0 2.261565 -1.186001 1.012404 4 1 0 2.308574 1.198877 0.964512 5 6 0 0.975603 -1.547372 -0.597621 6 1 0 1.039344 -2.626681 -0.502453 7 1 0 0.344778 -1.173456 -1.398660 8 6 0 0.959492 1.548456 -0.595869 9 1 0 1.044635 2.628282 -0.526867 10 1 0 0.282715 1.168381 -1.355314 11 6 0 -2.502739 -0.672220 0.377256 12 1 0 -3.302849 -1.248027 -0.079863 13 1 0 -1.696679 -1.243330 0.826597 14 6 0 -2.506046 0.664310 0.382419 15 1 0 -1.702935 1.235952 0.836431 16 1 0 -3.309037 1.239688 -0.070152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472233 0.000000 3 H 1.089362 2.167641 0.000000 4 H 2.167646 1.089346 2.385822 0.000000 5 C 1.345141 2.523299 2.092001 3.429134 0.000000 6 H 2.121899 3.498456 2.421606 4.289269 1.085370 7 H 2.135762 2.830004 3.080172 3.881886 1.086009 8 C 2.523177 1.345159 3.429168 2.092132 3.095871 9 H 3.498353 2.121884 4.289409 2.421766 4.176824 10 H 2.829395 2.135489 3.881372 3.080037 2.903361 11 C 4.152190 4.395120 4.833837 5.195634 3.716872 12 H 4.986264 5.351447 5.670943 6.210163 4.320050 13 H 3.433284 3.942282 3.963017 4.693127 3.043341 14 C 4.383693 4.166324 5.152731 4.879053 4.239562 15 H 3.931199 3.450968 4.649095 4.013725 4.120433 16 H 5.342404 4.999231 6.171508 5.712246 5.138489 6 7 8 9 10 6 H 0.000000 7 H 1.843224 0.000000 8 C 4.176946 2.903645 0.000000 9 H 5.255022 3.962705 1.085373 0.000000 10 H 3.962620 2.343060 1.085929 1.843409 0.000000 11 C 4.140068 3.393150 4.226751 4.928957 3.761431 12 H 4.575359 3.879429 5.123879 5.841764 4.508001 13 H 3.341535 3.020628 4.107642 4.933158 3.807241 14 C 4.917663 3.831034 3.707926 4.158284 3.324303 15 H 4.922666 3.872209 3.039352 3.368428 2.958228 16 H 5.834734 4.575867 4.311851 4.592521 3.815417 11 12 13 14 15 11 C 0.000000 12 H 1.086595 0.000000 13 H 1.085269 1.844309 0.000000 14 C 1.336543 2.122648 2.119306 0.000000 15 H 2.119351 3.093457 2.479310 1.085306 0.000000 16 H 2.122659 2.487743 3.093419 1.086589 1.844307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0389650 1.6832837 1.2988964 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.7728260931 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526771607 A.U. after 10 cycles Convg = 0.2415D-08 -V/T = 2.0061 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172333 0.000002498 0.000034077 2 6 0.000270720 0.000006946 -0.000069502 3 1 0.000002413 0.000005059 0.000006371 4 1 0.000042045 -0.000001036 -0.000026749 5 6 0.000222214 -0.000006336 -0.000007870 6 1 0.000012259 0.000003318 0.000006946 7 1 0.000042426 -0.000006349 -0.000001141 8 6 0.000138581 -0.000009751 0.000016246 9 1 0.000023464 -0.000003589 -0.000009347 10 1 -0.000002920 0.000000845 0.000030044 11 6 -0.000382152 0.000404831 -0.000001515 12 1 -0.000480895 -0.000185129 -0.000150545 13 1 0.000410364 -0.000185272 0.000142706 14 6 -0.000386905 -0.000397858 0.000027121 15 1 0.000403883 0.000182206 0.000147974 16 1 -0.000487831 0.000189617 -0.000144818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487831 RMS 0.000195113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025229 Magnitude of corrector gradient = 0.0006702269 Magnitude of analytic gradient = 0.0013517803 Magnitude of difference = 0.0011361494 Angle between gradients (degrees)= 57.0455 Pt 43 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645715 -0.732444 0.235635 2 6 0 1.654800 0.739714 0.222920 3 1 0 2.262111 -1.186133 1.010801 4 1 0 2.305823 1.198722 0.965974 5 6 0 0.973923 -1.547338 -0.597462 6 1 0 1.038682 -2.626655 -0.503189 7 1 0 0.341462 -1.173348 -1.397117 8 6 0 0.958546 1.548562 -0.595893 9 1 0 1.043091 2.628380 -0.526150 10 1 0 0.283166 1.168631 -1.356614 11 6 0 -2.500344 -0.672256 0.377274 12 1 0 -3.307550 -1.248032 -0.070677 13 1 0 -1.687520 -1.243317 0.817720 14 6 0 -2.503546 0.664285 0.382182 15 1 0 -1.693586 1.235989 0.827091 16 1 0 -3.313557 1.239518 -0.061414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472241 0.000000 3 H 1.089339 2.167595 0.000000 4 H 2.167612 1.089334 2.385677 0.000000 5 C 1.345143 2.523337 2.091987 3.429160 0.000000 6 H 2.121882 3.498468 2.421580 4.289242 1.085360 7 H 2.135732 2.830050 3.080118 3.881962 1.085966 8 C 2.523218 1.345161 3.429183 2.092120 3.095938 9 H 3.498372 2.121874 4.289374 2.421744 4.176899 10 H 2.829467 2.135480 3.881467 3.080009 2.903436 11 C 4.148915 4.391208 4.831812 5.190989 3.713005 12 H 4.989439 5.353714 5.674025 6.210572 4.324130 13 H 3.422027 3.931578 3.954761 4.683195 3.029595 14 C 4.380491 4.162078 5.150796 4.874060 4.236008 15 H 3.921159 3.438459 4.641979 4.001993 4.109972 16 H 5.345209 5.001522 6.174262 5.712672 5.141634 6 7 8 9 10 6 H 0.000000 7 H 1.843183 0.000000 8 C 4.177014 2.903713 0.000000 9 H 5.255087 3.962828 1.085366 0.000000 10 H 3.962743 2.343055 1.085902 1.843372 0.000000 11 C 4.137584 3.387539 4.224098 4.926084 3.760739 12 H 4.580110 3.883338 5.127999 5.844836 4.515212 13 H 3.330255 3.004524 4.098116 4.924658 3.798529 14 C 4.915440 3.825817 3.704680 4.154680 3.323182 15 H 4.914769 3.859201 3.025953 3.355506 2.946295 16 H 5.838189 4.578777 4.316485 4.596227 3.823479 11 12 13 14 15 11 C 0.000000 12 H 1.088008 0.000000 13 H 1.086640 1.847639 0.000000 14 C 1.336554 2.123314 2.120033 0.000000 15 H 2.120045 3.095356 2.479332 1.086657 0.000000 16 H 2.123357 2.487575 3.095375 1.088021 1.847636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0399863 1.6861777 1.3004898 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.8168889625 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526771696 A.U. after 9 cycles Convg = 0.5971D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179752 0.000005774 0.000028572 2 6 0.000286568 0.000005752 -0.000079280 3 1 0.000005633 -0.000001853 0.000017088 4 1 0.000037376 0.000002680 -0.000016739 5 6 0.000249763 -0.000010258 -0.000002731 6 1 0.000011626 -0.000004350 0.000007938 7 1 0.000026653 0.000002178 -0.000022326 8 6 0.000162733 -0.000005145 0.000019854 9 1 0.000021267 0.000001595 -0.000007565 10 1 -0.000008604 -0.000003382 0.000009689 11 6 -0.000415393 -0.000409010 -0.000001575 12 1 0.000324500 0.000191180 0.000292090 13 1 -0.000389369 0.000191148 -0.000290000 14 6 -0.000436560 0.000415125 0.000031533 15 1 -0.000385141 -0.000186232 -0.000284071 16 1 0.000329196 -0.000195202 0.000297521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436560 RMS 0.000199844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039172 Magnitude of corrector gradient = 0.0008274680 Magnitude of analytic gradient = 0.0013845574 Magnitude of difference = 0.0011613914 Angle between gradients (degrees)= 56.8534 Pt 43 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646245 -0.732430 0.235709 2 6 0 1.655599 0.739723 0.222723 3 1 0 2.262166 -1.186111 1.011274 4 1 0 2.306887 1.198768 0.965528 5 6 0 0.974653 -1.547344 -0.597530 6 1 0 1.039046 -2.626663 -0.502953 7 1 0 0.342688 -1.173366 -1.397618 8 6 0 0.959088 1.548538 -0.595905 9 1 0 1.043775 2.628360 -0.526344 10 1 0 0.283298 1.168573 -1.356269 11 6 0 -2.501585 -0.672250 0.377335 12 1 0 -3.305069 -1.248047 -0.074811 13 1 0 -1.692317 -1.243302 0.821902 14 6 0 -2.504810 0.664287 0.382307 15 1 0 -1.698417 1.235945 0.831377 16 1 0 -3.311105 1.239580 -0.065451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472240 0.000000 3 H 1.089351 2.167620 0.000000 4 H 2.167628 1.089338 2.385737 0.000000 5 C 1.345142 2.523327 2.091992 3.429159 0.000000 6 H 2.121893 3.498471 2.421589 4.289263 1.085367 7 H 2.135753 2.830044 3.080149 3.881953 1.085992 8 C 2.523208 1.345161 3.429189 2.092121 3.095921 9 H 3.498372 2.121881 4.289399 2.421749 4.176883 10 H 2.829458 2.135494 3.881458 3.080026 2.903422 11 C 4.150684 4.393148 4.833142 5.193080 3.714887 12 H 4.987765 5.352381 5.672524 6.209933 4.321902 13 H 3.427916 3.936997 3.959428 4.688066 3.036438 14 C 4.382188 4.164152 5.152052 4.876295 4.237695 15 H 3.926332 3.444723 4.645959 4.007722 4.115067 16 H 5.343673 5.000105 6.172898 5.711954 5.139822 6 7 8 9 10 6 H 0.000000 7 H 1.843207 0.000000 8 C 4.177001 2.903697 0.000000 9 H 5.255077 3.962797 1.085370 0.000000 10 H 3.962716 2.343057 1.085919 1.843388 0.000000 11 C 4.138926 3.389906 4.225560 4.927498 3.761594 12 H 4.577687 3.880918 5.125960 5.843190 4.512047 13 H 3.336056 3.012043 4.102986 4.928868 3.803239 14 C 4.916600 3.827969 3.706399 4.156403 3.324229 15 H 4.918727 3.865140 3.032685 3.361821 2.952546 16 H 5.836356 4.576809 4.314092 4.594139 3.819815 11 12 13 14 15 11 C 0.000000 12 H 1.086998 0.000000 13 H 1.085660 1.845288 0.000000 14 C 1.336550 2.122827 2.119502 0.000000 15 H 2.119538 3.093983 2.479273 1.085692 0.000000 16 H 2.122846 2.487652 3.093958 1.086996 1.845285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0395094 1.6847223 1.2996790 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.7982354577 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526772986 A.U. after 9 cycles Convg = 0.8400D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174882 0.000004002 0.000031993 2 6 0.000274910 0.000005824 -0.000073070 3 1 0.000004667 0.000002394 0.000010326 4 1 0.000040754 0.000000783 -0.000021743 5 6 0.000234355 -0.000007317 -0.000008162 6 1 0.000012319 0.000000794 0.000007343 7 1 0.000036138 -0.000002897 -0.000009005 8 6 0.000151165 -0.000008732 0.000015681 9 1 0.000022733 -0.000001232 -0.000008059 10 1 -0.000004413 -0.000001207 0.000021289 11 6 -0.000395371 0.000175530 0.000001331 12 1 -0.000250150 -0.000079643 -0.000022033 13 1 0.000179764 -0.000078766 0.000017478 14 6 -0.000402315 -0.000169182 0.000031249 15 1 0.000175374 0.000077239 0.000022417 16 1 -0.000254813 0.000082409 -0.000017035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402315 RMS 0.000128433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014533 Magnitude of corrector gradient = 0.0007250700 Magnitude of analytic gradient = 0.0008898120 Magnitude of difference = 0.0004864734 Angle between gradients (degrees)= 33.1095 Pt 43 Step number 5 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 = 0.28212 NET REACTION COORDINATE UP TO THIS POINT = 12.29244 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653003 -0.732266 0.237082 2 6 0 1.666464 0.739950 0.219842 3 1 0 2.263789 -1.185390 1.017049 4 1 0 2.325315 1.199276 0.955886 5 6 0 0.983957 -1.547702 -0.597692 6 1 0 1.044484 -2.626929 -0.499415 7 1 0 0.358687 -1.174283 -1.403432 8 6 0 0.965020 1.548288 -0.595080 9 1 0 1.054140 2.628068 -0.530129 10 1 0 0.280437 1.167892 -1.347555 11 6 0 -2.517150 -0.672121 0.377076 12 1 0 -3.347850 -1.247855 -0.029944 13 1 0 -1.680535 -1.242903 0.775623 14 6 0 -2.520846 0.664411 0.383333 15 1 0 -1.687546 1.235883 0.787595 16 1 0 -3.354769 1.239576 -0.018148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472379 0.000000 3 H 1.089372 2.167780 0.000000 4 H 2.167842 1.089415 2.386244 0.000000 5 C 1.345141 2.523396 2.092039 3.429101 0.000000 6 H 2.121902 3.498580 2.421653 4.289321 1.085381 7 H 2.135865 2.830121 3.080303 3.881725 1.086104 8 C 2.523241 1.345189 3.429105 2.092297 3.096049 9 H 3.498442 2.121883 4.289461 2.421895 4.176906 10 H 2.829420 2.135636 3.881105 3.080317 2.903737 11 C 4.172936 4.418291 4.850813 5.223659 3.738257 12 H 5.034449 5.399732 5.708818 6.256606 4.379133 13 H 3.415151 3.929758 3.952125 4.695058 3.013041 14 C 4.403761 4.191181 5.168761 4.909091 4.259049 15 H 3.916114 3.437685 4.639856 4.016556 4.099304 16 H 5.388051 5.051638 6.206472 5.763135 5.189348 6 7 8 9 10 6 H 0.000000 7 H 1.843297 0.000000 8 C 4.177068 2.904043 0.000000 9 H 5.255095 3.962850 1.085396 0.000000 10 H 3.962799 2.344148 1.086082 1.843614 0.000000 11 C 4.156289 3.419475 4.242736 4.946552 3.766496 12 H 4.627618 3.953517 5.170942 5.886465 4.553724 13 H 3.311643 2.985199 4.082711 4.916080 3.763672 14 C 4.931910 3.855519 3.726900 4.179818 3.331164 15 H 4.903233 3.846630 3.007572 3.345357 2.904556 16 H 5.876640 4.640634 4.369065 4.650646 3.871329 11 12 13 14 15 11 C 0.000000 12 H 1.089586 0.000000 13 H 1.088373 1.851730 0.000000 14 C 1.336552 2.124028 2.120816 0.000000 15 H 2.120672 3.097407 2.478824 1.088299 0.000000 16 H 2.124240 2.487469 3.097714 1.089693 1.851720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0465285 1.6657215 1.2876069 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4928035607 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526834750 A.U. after 11 cycles Convg = 0.2540D-08 -V/T = 2.0062 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=4656140. 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= 1.13D+02 7.98D+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= 1.27D+01 9.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-02 5.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-04 2.62D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-08 6.61D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-15 1.72D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145247 0.000021271 0.000074396 2 6 0.000287504 0.000013028 -0.000082508 3 1 -0.000022875 0.000012501 0.000004277 4 1 -0.000001417 -0.000023223 -0.000066893 5 6 0.000243969 -0.000011019 -0.000051179 6 1 0.000004368 0.000015580 0.000002794 7 1 0.000074949 -0.000018386 0.000007433 8 6 0.000123800 -0.000025747 -0.000014120 9 1 0.000011542 -0.000023981 -0.000021931 10 1 0.000054969 0.000030905 0.000074763 11 6 -0.000352827 -0.001330020 0.000006567 12 1 0.001276304 0.000598146 0.000714083 13 1 -0.001392113 0.000640968 -0.000725028 14 6 -0.000438947 0.001337708 0.000031835 15 1 -0.001342732 -0.000591327 -0.000693717 16 1 0.001328259 -0.000646403 0.000739228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392113 RMS 0.000555804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652533 -0.732186 0.237540 2 6 0 1.666911 0.739964 0.219306 3 1 0 2.261247 -1.185147 1.019179 4 1 0 2.326514 1.199348 0.954506 5 6 0 0.984885 -1.547750 -0.598216 6 1 0 1.044248 -2.626930 -0.498979 7 1 0 0.362089 -1.174457 -1.405858 8 6 0 0.965143 1.548185 -0.595399 9 1 0 1.054916 2.627929 -0.531346 10 1 0 0.279597 1.167697 -1.346772 11 6 0 -2.517597 -0.672084 0.377326 12 1 0 -3.344436 -1.247874 -0.031360 13 1 0 -1.684687 -1.242823 0.777259 14 6 0 -2.521395 0.664437 0.383975 15 1 0 -1.691911 1.235902 0.790045 16 1 0 -3.351534 1.239627 -0.018821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472333 0.000000 3 H 1.089342 2.167737 0.000000 4 H 2.167744 1.089325 2.386265 0.000000 5 C 1.345135 2.523319 2.092020 3.428916 0.000000 6 H 2.121916 3.498516 2.421700 4.289199 1.085357 7 H 2.135792 2.829969 3.080214 3.881396 1.086052 8 C 2.523169 1.345156 3.428972 2.092181 3.095999 9 H 3.498386 2.121892 4.289395 2.421891 4.176802 10 H 2.829232 2.135461 3.880791 3.080057 2.903691 11 C 4.172905 4.419158 4.848976 5.225017 3.739767 12 H 5.030700 5.397030 5.703617 6.254638 4.376560 13 H 3.418930 3.933950 3.953764 4.699505 3.018531 14 C 4.403825 4.192222 5.167021 4.910585 4.260572 15 H 3.919686 3.442874 4.641276 4.021954 4.103807 16 H 5.384650 5.048877 6.201636 5.761008 5.187456 6 7 8 9 10 6 H 0.000000 7 H 1.843217 0.000000 8 C 4.176977 2.904014 0.000000 9 H 5.254969 3.962691 1.085361 0.000000 10 H 3.962656 2.344351 1.085958 1.843452 0.000000 11 C 4.156450 3.424138 4.243261 4.947587 3.765847 12 H 4.623960 3.953855 5.168032 5.884398 4.549606 13 H 3.315361 2.993321 4.086014 4.919409 3.765704 14 C 4.932191 3.859989 3.727751 4.181281 3.330813 15 H 4.906080 3.853666 3.012791 3.350951 2.908175 16 H 5.873986 4.641408 4.365930 4.648318 3.867007 11 12 13 14 15 11 C 0.000000 12 H 1.087300 0.000000 13 H 1.086015 1.846255 0.000000 14 C 1.336543 2.122931 2.119527 0.000000 15 H 2.119554 3.094300 2.478769 1.086052 0.000000 16 H 2.122975 2.487543 3.094298 1.087299 1.846247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0459872 1.6651759 1.2873653 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.5089845496 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526851480 A.U. after 9 cycles Convg = 0.9186D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124094 0.000007093 0.000062358 2 6 0.000271348 0.000005864 -0.000089804 3 1 -0.000010815 0.000003314 0.000019969 4 1 0.000040607 0.000000937 -0.000024993 5 6 0.000263205 -0.000010228 -0.000032884 6 1 0.000009035 0.000000256 0.000008594 7 1 0.000049011 -0.000003718 -0.000020097 8 6 0.000142968 -0.000010424 0.000003291 9 1 0.000023907 -0.000001624 -0.000012928 10 1 -0.000008995 -0.000001637 0.000021554 11 6 -0.000378915 0.000007717 0.000001472 12 1 -0.000058646 -0.000000750 0.000060858 13 1 -0.000003027 -0.000000858 -0.000063555 14 6 -0.000394537 0.000000989 0.000052832 15 1 -0.000006983 0.000000827 -0.000055338 16 1 -0.000062255 0.000002243 0.000068672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394537 RMS 0.000104497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000261 Magnitude of corrector gradient = 0.0007281012 Magnitude of analytic gradient = 0.0007239793 Magnitude of difference = 0.0000124247 Angle between gradients (degrees)= 0.9250 Pt 44 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652876 -0.732087 0.238326 2 6 0 1.668705 0.740013 0.218561 3 1 0 2.259054 -1.184880 1.022087 4 1 0 2.330151 1.199556 0.952038 5 6 0 0.986828 -1.547816 -0.598549 6 1 0 1.044534 -2.626965 -0.497859 7 1 0 0.366988 -1.174668 -1.408606 8 6 0 0.965782 1.548012 -0.595365 9 1 0 1.056744 2.627751 -0.532719 10 1 0 0.277816 1.167296 -1.344454 11 6 0 -2.519686 -0.672023 0.377177 12 1 0 -3.338502 -1.247832 -0.045117 13 1 0 -1.694348 -1.242912 0.790101 14 6 0 -2.523706 0.664481 0.384372 15 1 0 -1.701990 1.235908 0.803893 16 1 0 -3.346007 1.239889 -0.031592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472318 0.000000 3 H 1.089382 2.167804 0.000000 4 H 2.167794 1.089348 2.386523 0.000000 5 C 1.345136 2.523249 2.092066 3.428831 0.000000 6 H 2.121935 3.498484 2.421756 4.289204 1.085372 7 H 2.135830 2.829866 3.080306 3.881184 1.086110 8 C 2.523092 1.345154 3.428906 2.092219 3.095901 9 H 3.498342 2.121904 4.289420 2.421944 4.176671 10 H 2.829069 2.135452 3.880534 3.080096 2.903602 11 C 4.175304 4.422853 4.849256 5.230124 3.743621 12 H 5.025951 5.393809 5.698729 6.254410 4.370899 13 H 3.430642 3.945729 3.960627 4.710463 3.034801 14 C 4.406310 4.196369 5.167359 4.916144 4.264298 15 H 3.930394 3.456893 4.647331 4.035025 4.116516 16 H 5.380555 5.045769 6.197293 5.760896 5.183261 6 7 8 9 10 6 H 0.000000 7 H 1.843284 0.000000 8 C 4.176859 2.903946 0.000000 9 H 5.254846 3.962490 1.085373 0.000000 10 H 3.962448 2.344538 1.085991 1.843521 0.000000 11 C 4.158264 3.431408 4.245337 4.950482 3.764721 12 H 4.617141 3.949064 5.162013 5.880143 4.538598 13 H 3.328050 3.014643 4.096958 4.929543 3.775561 14 C 4.933993 3.866956 3.730555 4.185106 3.330194 15 H 4.915256 3.871265 3.028587 3.366656 2.922283 16 H 5.869141 4.638166 4.359393 4.643436 3.854993 11 12 13 14 15 11 C 0.000000 12 H 1.086437 0.000000 13 H 1.085176 1.844141 0.000000 14 C 1.336529 2.122567 2.119103 0.000000 15 H 2.119177 3.093210 2.478870 1.085239 0.000000 16 H 2.122570 2.487769 3.093131 1.086416 1.844137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0444108 1.6625950 1.2860184 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4595376039 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526848195 A.U. after 10 cycles Convg = 0.2422D-08 -V/T = 2.0061 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124733 0.000000032 0.000065742 2 6 0.000262755 0.000008312 -0.000079063 3 1 -0.000021565 0.000013430 0.000003643 4 1 0.000042889 -0.000004522 -0.000039579 5 6 0.000228630 -0.000003725 -0.000034058 6 1 0.000007788 0.000010255 0.000006527 7 1 0.000073601 -0.000015791 0.000008345 8 6 0.000108755 -0.000016177 0.000003112 9 1 0.000025018 -0.000009491 -0.000016411 10 1 -0.000000830 0.000004799 0.000048027 11 6 -0.000347263 0.000496996 -0.000004090 12 1 -0.000566542 -0.000223210 -0.000188165 13 1 0.000503798 -0.000229755 0.000178591 14 6 -0.000347597 -0.000485825 0.000043469 15 1 0.000488650 0.000218860 0.000184226 16 1 -0.000582821 0.000235812 -0.000180316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582821 RMS 0.000223308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048532 Magnitude of corrector gradient = 0.0006116849 Magnitude of analytic gradient = 0.0015471250 Magnitude of difference = 0.0013942512 Angle between gradients (degrees)= 64.1982 Pt 44 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652281 -0.732202 0.237407 2 6 0 1.666412 0.739941 0.219466 3 1 0 2.261584 -1.185179 1.018517 4 1 0 2.325931 1.199263 0.954759 5 6 0 0.984254 -1.547730 -0.598061 6 1 0 1.043960 -2.626903 -0.499162 7 1 0 0.360859 -1.174404 -1.405131 8 6 0 0.964747 1.548215 -0.595269 9 1 0 1.054419 2.627947 -0.531070 10 1 0 0.279422 1.167769 -1.346811 11 6 0 -2.516816 -0.672092 0.377237 12 1 0 -3.345113 -1.247844 -0.031007 13 1 0 -1.682602 -1.242918 0.776809 14 6 0 -2.520563 0.664429 0.383779 15 1 0 -1.689748 1.235947 0.789410 16 1 0 -3.352143 1.239613 -0.018631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472320 0.000000 3 H 1.089299 2.167672 0.000000 4 H 2.167707 1.089311 2.386162 0.000000 5 C 1.345122 2.523317 2.091971 3.428895 0.000000 6 H 2.121905 3.498502 2.421678 4.289159 1.085339 7 H 2.135706 2.829929 3.080088 3.881350 1.085981 8 C 2.523163 1.345151 3.428926 2.092171 3.096007 9 H 3.498370 2.121887 4.289335 2.421894 4.176804 10 H 2.829201 2.135416 3.880736 3.080003 2.903679 11 C 4.171875 4.417932 4.848464 5.223762 3.738374 12 H 5.031091 5.397167 5.704426 6.254662 4.376631 13 H 3.416612 3.931700 3.952008 4.697260 3.015842 14 C 4.402799 4.190879 5.166515 4.909233 4.259272 15 H 3.917586 3.440155 4.639759 4.019249 4.101734 16 H 5.384968 5.048986 6.202357 5.761045 5.187423 6 7 8 9 10 6 H 0.000000 7 H 1.843139 0.000000 8 C 4.176975 2.903999 0.000000 9 H 5.254958 3.962686 1.085350 0.000000 10 H 3.962646 2.344314 1.085921 1.843414 0.000000 11 C 4.155537 3.422012 4.242265 4.946615 3.765153 12 H 4.624385 3.953206 5.168290 5.884531 4.550140 13 H 3.313255 2.990199 4.084297 4.917869 3.764401 14 C 4.931357 3.857992 3.726526 4.180054 3.329896 15 H 4.904609 3.851077 3.010181 3.348401 2.906152 16 H 5.874231 4.640717 4.366153 4.648426 3.867491 11 12 13 14 15 11 C 0.000000 12 H 1.088223 0.000000 13 H 1.086928 1.848386 0.000000 14 C 1.336542 2.123374 2.120053 0.000000 15 H 2.120033 3.095567 2.478907 1.086933 0.000000 16 H 2.123464 2.487498 3.095651 1.088254 1.848378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0461920 1.6661225 1.2879081 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.5169628048 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526847055 A.U. after 10 cycles Convg = 0.9304D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121948 0.000015098 0.000059860 2 6 0.000283024 0.000007235 -0.000102391 3 1 0.000003545 -0.000009577 0.000042033 4 1 0.000041641 0.000006175 -0.000015454 5 6 0.000283004 -0.000018281 -0.000018845 6 1 0.000010153 -0.000011949 0.000013407 7 1 0.000019285 0.000011157 -0.000055252 8 6 0.000153174 -0.000007562 0.000015958 9 1 0.000023018 0.000006063 -0.000010056 10 1 -0.000022410 -0.000008155 0.000001281 11 6 -0.000388327 -0.000535805 -0.000003028 12 1 0.000478757 0.000246971 0.000323049 13 1 -0.000541218 0.000253747 -0.000322755 14 6 -0.000429631 0.000544090 0.000049455 15 1 -0.000528706 -0.000239771 -0.000310350 16 1 0.000492744 -0.000259435 0.000333089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544090 RMS 0.000243856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072918 Magnitude of corrector gradient = 0.0007968394 Magnitude of analytic gradient = 0.0016894832 Magnitude of difference = 0.0015282300 Angle between gradients (degrees)= 64.6256 Pt 44 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652749 -0.732171 0.237707 2 6 0 1.667546 0.739962 0.219100 3 1 0 2.260815 -1.185122 1.019877 4 1 0 2.327647 1.199356 0.953858 5 6 0 0.985437 -1.547751 -0.598302 6 1 0 1.044324 -2.626927 -0.498682 7 1 0 0.363374 -1.174468 -1.406540 8 6 0 0.965483 1.548168 -0.595364 9 1 0 1.055587 2.627908 -0.531639 10 1 0 0.279269 1.167658 -1.346131 11 6 0 -2.518481 -0.672079 0.377341 12 1 0 -3.341476 -1.247879 -0.037918 13 1 0 -1.689286 -1.242896 0.783731 14 6 0 -2.522296 0.664435 0.384056 15 1 0 -1.696540 1.235892 0.796624 16 1 0 -3.348600 1.239722 -0.025277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472326 0.000000 3 H 1.089357 2.167754 0.000000 4 H 2.167754 1.089332 2.386328 0.000000 5 C 1.345134 2.523302 2.092030 3.428896 0.000000 6 H 2.121921 3.498509 2.421709 4.289200 1.085363 7 H 2.135805 2.829950 3.080242 3.881351 1.086071 8 C 2.523150 1.345155 3.428959 2.092187 3.095985 9 H 3.498375 2.121896 4.289402 2.421900 4.176780 10 H 2.829195 2.135459 3.880733 3.080066 2.903682 11 C 4.173999 4.420603 4.849509 5.226816 3.741140 12 H 5.028339 5.395171 5.701625 6.253921 4.373343 13 H 3.424642 3.939398 3.957574 4.704178 3.026069 14 C 4.404875 4.193768 5.167521 4.912511 4.261805 15 H 3.924717 3.449139 4.644546 4.027424 4.109439 16 H 5.382473 5.046900 6.199818 5.760218 5.184808 6 7 8 9 10 6 H 0.000000 7 H 1.843241 0.000000 8 C 4.176959 2.904013 0.000000 9 H 5.254950 3.962660 1.085365 0.000000 10 H 3.962620 2.344414 1.085969 1.843474 0.000000 11 C 4.157214 3.426327 4.244250 4.948750 3.765952 12 H 4.620532 3.950244 5.165125 5.882146 4.544891 13 H 3.321558 3.002563 4.091423 4.924190 3.771245 14 C 4.932856 3.861980 3.728921 4.182699 3.330997 15 H 4.910349 3.860961 3.020185 3.358005 2.915455 16 H 5.871360 4.638421 4.362505 4.645463 3.861512 11 12 13 14 15 11 C 0.000000 12 H 1.086878 0.000000 13 H 1.085611 1.845227 0.000000 14 C 1.336536 2.122748 2.119329 0.000000 15 H 2.119373 3.093767 2.478832 1.085656 0.000000 16 H 2.122777 2.487643 3.093737 1.086871 1.845220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0452344 1.6641693 1.2868452 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4891029681 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526849631 A.U. after 9 cycles Convg = 0.9951D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122565 0.000004858 0.000066215 2 6 0.000268608 0.000006403 -0.000086652 3 1 -0.000013398 0.000006900 0.000013616 4 1 0.000042374 -0.000000605 -0.000029530 5 6 0.000249238 -0.000007594 -0.000034494 6 1 0.000008614 0.000004430 0.000007927 7 1 0.000056261 -0.000007792 -0.000008800 8 6 0.000128229 -0.000013902 0.000004034 9 1 0.000024209 -0.000004098 -0.000013563 10 1 -0.000006483 0.000000164 0.000031027 11 6 -0.000362457 0.000243610 0.000000806 12 1 -0.000307296 -0.000109878 -0.000058710 13 1 0.000242359 -0.000109838 0.000051127 14 6 -0.000371934 -0.000234215 0.000048466 15 1 0.000234918 0.000106351 0.000058916 16 1 -0.000315807 0.000115206 -0.000050386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371934 RMS 0.000140136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028680 Magnitude of corrector gradient = 0.0006906339 Magnitude of analytic gradient = 0.0009708884 Magnitude of difference = 0.0006739508 Angle between gradients (degrees)= 43.9561 Pt 44 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652485 -0.732154 0.237805 2 6 0 1.667300 0.739974 0.219117 3 1 0 2.260518 -1.185058 1.020008 4 1 0 2.327631 1.199396 0.953649 5 6 0 0.985258 -1.547764 -0.598236 6 1 0 1.044160 -2.626931 -0.498594 7 1 0 0.363321 -1.174512 -1.406552 8 6 0 0.965113 1.548126 -0.595292 9 1 0 1.055328 2.627864 -0.531741 10 1 0 0.278692 1.167559 -1.345824 11 6 0 -2.517869 -0.672062 0.377172 12 1 0 -3.342239 -1.247834 -0.036745 13 1 0 -1.687351 -1.242916 0.782147 14 6 0 -2.521731 0.664452 0.383975 15 1 0 -1.694707 1.235942 0.795230 16 1 0 -3.349471 1.239715 -0.023904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472321 0.000000 3 H 1.089343 2.167737 0.000000 4 H 2.167751 1.089332 2.386322 0.000000 5 C 1.345131 2.523290 2.092022 3.428878 0.000000 6 H 2.121915 3.498494 2.421709 4.289183 1.085356 7 H 2.135774 2.829914 3.080204 3.881301 1.086047 8 C 2.523134 1.345154 3.428930 2.092196 3.095957 9 H 3.498360 2.121893 4.289380 2.421912 4.176746 10 H 2.829152 2.135440 3.880670 3.080056 2.903636 11 C 4.173115 4.419781 4.848648 5.226237 3.740343 12 H 5.028774 5.395584 5.701890 6.254378 4.374067 13 H 3.422235 3.937327 3.955452 4.702593 3.023447 14 C 4.404084 4.192954 5.166733 4.911925 4.261175 15 H 3.922732 3.446880 4.642798 4.025622 4.107674 16 H 5.382966 5.047454 6.200101 5.760792 5.185535 6 7 8 9 10 6 H 0.000000 7 H 1.843217 0.000000 8 C 4.176924 2.903972 0.000000 9 H 5.254911 3.962604 1.085363 0.000000 10 H 3.962561 2.344386 1.085958 1.843471 0.000000 11 C 4.156504 3.425694 4.243357 4.948068 3.764794 12 H 4.621224 3.951319 5.165525 5.882572 4.545212 13 H 3.319179 3.000056 4.089355 4.922554 3.768817 14 C 4.932313 3.861515 3.727992 4.181971 3.329819 15 H 4.908886 3.859224 3.017558 3.355740 2.912576 16 H 5.871991 4.639507 4.363168 4.646194 3.862156 11 12 13 14 15 11 C 0.000000 12 H 1.087394 0.000000 13 H 1.086112 1.846419 0.000000 14 C 1.336537 2.122987 2.119618 0.000000 15 H 2.119634 3.094461 2.478904 1.086140 0.000000 16 H 2.123044 2.487592 3.094482 1.087404 1.846413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0454913 1.6648177 1.2872167 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4968703813 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526849811 A.U. after 8 cycles Convg = 0.9058D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122556 0.000007434 0.000065366 2 6 0.000278650 0.000007971 -0.000093507 3 1 -0.000010693 0.000002312 0.000021536 4 1 0.000039150 0.000000148 -0.000027303 5 6 0.000260989 -0.000011337 -0.000029026 6 1 0.000007899 -0.000000559 0.000009345 7 1 0.000046068 -0.000003029 -0.000021522 8 6 0.000133463 -0.000010996 0.000008712 9 1 0.000022685 -0.000002341 -0.000013190 10 1 -0.000010130 -0.000000632 0.000024501 11 6 -0.000374089 -0.000056835 -0.000002959 12 1 -0.000006822 0.000028233 0.000089776 13 1 -0.000053812 0.000030478 -0.000094289 14 6 -0.000398678 0.000066313 0.000047747 15 1 -0.000052353 -0.000026058 -0.000084405 16 1 -0.000004881 -0.000031101 0.000099218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398678 RMS 0.000107209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002850 Magnitude of corrector gradient = 0.0007391066 Magnitude of analytic gradient = 0.0007427652 Magnitude of difference = 0.0001784571 Angle between gradients (degrees)= 13.8306 Pt 44 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 12.56756 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658308 -0.731798 0.240751 2 6 0 1.680456 0.740253 0.214528 3 1 0 2.255034 -1.183742 1.032370 4 1 0 2.351919 1.200152 0.938824 5 6 0 0.997623 -1.548262 -0.599673 6 1 0 1.048913 -2.627233 -0.493229 7 1 0 0.389683 -1.175879 -1.419365 8 6 0 0.971449 1.547555 -0.594854 9 1 0 1.068731 2.627177 -0.539049 10 1 0 0.271635 1.166206 -1.332923 11 6 0 -2.535646 -0.671806 0.377217 12 1 0 -3.376936 -1.247539 -0.004869 13 1 0 -1.687416 -1.242466 0.748321 14 6 0 -2.540365 0.664679 0.386486 15 1 0 -1.696425 1.235896 0.766172 16 1 0 -3.385747 1.240025 0.012584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472451 0.000000 3 H 1.089494 2.168124 0.000000 4 H 2.168141 1.089484 2.387695 0.000000 5 C 1.345151 2.523189 2.092253 3.428537 0.000000 6 H 2.121972 3.498532 2.421951 4.289228 1.085422 7 H 2.136025 2.829710 3.080682 3.880328 1.086349 8 C 2.522986 1.345186 3.428620 2.092500 3.095931 9 H 3.498343 2.121926 4.289496 2.422206 4.176484 10 H 2.828733 2.135606 3.879528 3.080514 2.903972 11 C 4.196602 4.449257 4.862295 5.263831 3.769149 12 H 5.067544 5.438443 5.727043 6.300915 4.425042 13 H 3.422321 3.944448 3.953106 4.724289 3.019940 14 C 4.427216 4.224998 5.179737 4.952398 4.288004 15 H 3.924554 3.457354 4.641071 4.052182 4.107915 16 H 5.420575 5.094798 6.223586 5.812084 5.230998 6 7 8 9 10 6 H 0.000000 7 H 1.843567 0.000000 8 C 4.176743 2.904369 0.000000 9 H 5.254647 3.962234 1.085432 0.000000 10 H 3.962251 2.346651 1.086237 1.843918 0.000000 11 C 4.174977 3.469776 4.262651 4.971354 3.766125 12 H 4.661565 4.024097 5.202796 5.921379 4.571867 13 H 3.308554 3.002939 4.081409 4.922175 3.737802 14 C 4.949091 3.903067 3.751711 4.211126 3.333953 15 H 4.903748 3.865887 3.011159 3.359368 2.878249 16 H 5.905738 4.705416 4.410070 4.697964 3.897728 11 12 13 14 15 11 C 0.000000 12 H 1.088682 0.000000 13 H 1.087596 1.849810 0.000000 14 C 1.336525 2.123579 2.120294 0.000000 15 H 2.120118 3.096138 2.478442 1.087513 0.000000 16 H 2.123847 2.487641 3.096514 1.088805 1.849789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0500644 1.6432958 1.2739168 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.1401238937 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526917820 A.U. after 11 cycles Convg = 0.3131D-08 -V/T = 2.0062 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=4656140. 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= 1.13D+02 7.97D+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= 1.27D+01 9.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-02 5.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-04 2.59D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-08 6.52D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.76D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091425 0.000011143 0.000135434 2 6 0.000294702 0.000013305 -0.000085557 3 1 -0.000080804 0.000046502 -0.000041342 4 1 -0.000016115 -0.000044257 -0.000110192 5 6 0.000219781 0.000003987 -0.000114074 6 1 -0.000007777 0.000047989 -0.000007418 7 1 0.000161710 -0.000060613 0.000092512 8 6 0.000048529 -0.000037919 -0.000041181 9 1 0.000006659 -0.000053721 -0.000037098 10 1 0.000092706 0.000058109 0.000143247 11 6 -0.000280149 -0.000828791 -0.000002731 12 1 0.000778627 0.000361239 0.000432596 13 1 -0.000908319 0.000418803 -0.000458463 14 6 -0.000387669 0.000839516 0.000042693 15 1 -0.000850902 -0.000356688 -0.000415433 16 1 0.000837596 -0.000418604 0.000467005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908319 RMS 0.000358408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657213 -0.731708 0.241324 2 6 0 1.680111 0.740240 0.214358 3 1 0 2.252127 -1.183442 1.034226 4 1 0 2.352120 1.200067 0.937958 5 6 0 0.997820 -1.548289 -0.599946 6 1 0 1.048169 -2.627172 -0.492901 7 1 0 0.392140 -1.176039 -1.421061 8 6 0 0.971071 1.547507 -0.594952 9 1 0 1.068917 2.627043 -0.539969 10 1 0 0.270679 1.166169 -1.332122 11 6 0 -2.534809 -0.671800 0.377011 12 1 0 -3.375225 -1.247594 -0.002940 13 1 0 -1.687433 -1.242382 0.745726 14 6 0 -2.539638 0.664675 0.386672 15 1 0 -1.696694 1.235978 0.764452 16 1 0 -3.384239 1.239931 0.015283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472373 0.000000 3 H 1.089348 2.167933 0.000000 4 H 2.167937 1.089327 2.387547 0.000000 5 C 1.345117 2.523089 2.092109 3.428227 0.000000 6 H 2.121981 3.498432 2.421980 4.288986 1.085349 7 H 2.135734 2.829415 3.080266 3.879738 1.086115 8 C 2.522889 1.345140 3.428324 2.092325 3.095916 9 H 3.498246 2.121932 4.289274 2.422218 4.176368 10 H 2.828453 2.135303 3.878970 3.080067 2.903979 11 C 4.194645 4.448131 4.858854 5.263138 3.768573 12 H 5.064705 5.436463 5.722492 6.299112 4.423839 13 H 3.420799 3.943792 3.950549 4.724457 3.019105 14 C 4.425446 4.223942 5.176473 4.951753 4.287684 15 H 3.923538 3.457048 4.638918 4.052689 4.107813 16 H 5.417998 5.092835 6.219293 5.810227 5.230212 6 7 8 9 10 6 H 0.000000 7 H 1.843269 0.000000 8 C 4.176638 2.904363 0.000000 9 H 5.254467 3.962043 1.085355 0.000000 10 H 3.962097 2.347041 1.085997 1.843596 0.000000 11 C 4.173482 3.471937 4.261600 4.970922 3.764309 12 H 4.659367 4.026068 5.201284 5.920440 4.570075 13 H 3.306865 3.003995 4.080263 4.921680 3.735341 14 C 4.947955 3.905310 3.750741 4.210846 3.332211 15 H 4.902972 3.867496 3.010316 3.359343 2.875944 16 H 5.904149 4.707551 4.408597 4.697126 3.896071 11 12 13 14 15 11 C 0.000000 12 H 1.087290 0.000000 13 H 1.086076 1.846394 0.000000 14 C 1.336519 2.122917 2.119443 0.000000 15 H 2.119473 3.094267 2.478448 1.086121 0.000000 16 H 2.122992 2.487608 3.094281 1.087290 1.846369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0500869 1.6442742 1.2745313 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.1804916838 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526924557 A.U. after 9 cycles Convg = 0.9457D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056103 0.000012705 0.000104629 2 6 0.000277482 0.000005624 -0.000120779 3 1 -0.000028050 0.000004705 0.000032683 4 1 0.000048716 0.000000916 -0.000035088 5 6 0.000286146 -0.000012367 -0.000051299 6 1 0.000003812 0.000000229 0.000012247 7 1 0.000064988 -0.000004285 -0.000032049 8 6 0.000104037 -0.000017915 0.000007620 9 1 0.000025821 -0.000002631 -0.000019240 10 1 -0.000021546 -0.000002896 0.000031605 11 6 -0.000335171 0.000008399 -0.000012498 12 1 -0.000049441 0.000000005 0.000051410 13 1 -0.000004513 0.000000660 -0.000059509 14 6 -0.000364512 0.000005112 0.000070548 15 1 -0.000009649 0.000000995 -0.000045218 16 1 -0.000054222 0.000000741 0.000064938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364512 RMS 0.000100370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000407 Magnitude of corrector gradient = 0.0006999156 Magnitude of analytic gradient = 0.0006953808 Magnitude of difference = 0.0000143889 Angle between gradients (degrees)= 1.1215 Pt 45 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656577 -0.731644 0.241937 2 6 0 1.680528 0.740262 0.213896 3 1 0 2.249545 -1.183245 1.036432 4 1 0 2.353804 1.200163 0.936306 5 6 0 0.998502 -1.548335 -0.600269 6 1 0 1.047672 -2.627190 -0.492239 7 1 0 0.395125 -1.176179 -1.423202 8 6 0 0.970790 1.547395 -0.594937 9 1 0 1.069529 2.626916 -0.540994 10 1 0 0.268763 1.165918 -1.330531 11 6 0 -2.534784 -0.671757 0.376852 12 1 0 -3.372884 -1.247567 -0.007575 13 1 0 -1.689445 -1.242385 0.749555 14 6 0 -2.539834 0.664710 0.387001 15 1 0 -1.699124 1.236013 0.769189 16 1 0 -3.382309 1.240038 0.011542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472368 0.000000 3 H 1.089393 2.168000 0.000000 4 H 2.167983 1.089351 2.387787 0.000000 5 C 1.345124 2.523034 2.092174 3.428141 0.000000 6 H 2.121998 3.498409 2.422047 4.288980 1.085365 7 H 2.135781 2.829329 3.080377 3.879524 1.086178 8 C 2.522832 1.345141 3.428261 2.092368 3.095858 9 H 3.498218 2.121943 4.289293 2.422272 4.176276 10 H 2.828325 2.135303 3.878734 3.080116 2.903958 11 C 4.193959 4.448507 4.856591 5.264539 3.769252 12 H 5.062007 5.434841 5.718899 6.298988 4.421625 13 H 3.422630 3.946459 3.949866 4.727450 3.023357 14 C 4.425010 4.224587 5.174442 4.953397 4.288600 15 H 3.925607 3.460660 4.638557 4.056530 4.111592 16 H 5.415809 5.091468 6.216147 5.810316 5.228847 6 7 8 9 10 6 H 0.000000 7 H 1.843350 0.000000 8 C 4.176555 2.904354 0.000000 9 H 5.254377 3.961900 1.085369 0.000000 10 H 3.961957 2.347334 1.086032 1.843668 0.000000 11 C 4.172892 3.475486 4.261228 4.971394 3.761925 12 H 4.656133 4.025790 5.198492 5.918716 4.564726 13 H 3.309312 3.011758 4.082571 4.924322 3.736477 14 C 4.947713 3.908924 3.750709 4.211761 3.330066 15 H 4.905142 3.874420 3.014339 3.364021 2.878596 16 H 5.902031 4.708036 4.405878 4.695487 3.890627 11 12 13 14 15 11 C 0.000000 12 H 1.087085 0.000000 13 H 1.085874 1.845871 0.000000 14 C 1.336515 2.122844 2.119344 0.000000 15 H 2.119396 3.094028 2.478494 1.085932 0.000000 16 H 2.122901 2.487697 3.094006 1.087077 1.845849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0494658 1.6441686 1.2745556 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.1759868047 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526924487 A.U. after 10 cycles Convg = 0.2195D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063147 0.000003323 0.000110554 2 6 0.000281021 0.000008471 -0.000111093 3 1 -0.000043820 0.000015632 0.000013373 4 1 0.000044368 -0.000005004 -0.000047462 5 6 0.000268045 -0.000005647 -0.000063363 6 1 0.000001331 0.000010553 0.000008690 7 1 0.000091915 -0.000018441 -0.000000983 8 6 0.000084853 -0.000020479 -0.000001483 9 1 0.000024923 -0.000011690 -0.000022658 10 1 -0.000008172 0.000005883 0.000053113 11 6 -0.000326186 0.000122175 -0.000013953 12 1 -0.000174549 -0.000049885 -0.000002196 13 1 0.000119233 -0.000052602 -0.000007890 14 6 -0.000350793 -0.000107251 0.000068275 15 1 0.000109178 0.000049100 0.000005408 16 1 -0.000184493 0.000055863 0.000011667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350793 RMS 0.000109286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001325 Magnitude of corrector gradient = 0.0006693521 Magnitude of analytic gradient = 0.0007571550 Magnitude of difference = 0.0003289424 Angle between gradients (degrees)= 25.7293 Pt 45 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656721 -0.731683 0.241553 2 6 0 1.679993 0.740235 0.214240 3 1 0 2.250873 -1.183352 1.035020 4 1 0 2.352432 1.200050 0.937422 5 6 0 0.997869 -1.548298 -0.600086 6 1 0 1.047795 -2.627158 -0.492755 7 1 0 0.393128 -1.176077 -1.421842 8 6 0 0.970796 1.547473 -0.594951 9 1 0 1.068982 2.626988 -0.540374 10 1 0 0.269889 1.166104 -1.331569 11 6 0 -2.534385 -0.671786 0.376932 12 1 0 -3.374860 -1.247575 -0.003413 13 1 0 -1.686887 -1.242402 0.745851 14 6 0 -2.539306 0.664684 0.386793 15 1 0 -1.696336 1.236009 0.764973 16 1 0 -3.384060 1.239950 0.015204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472355 0.000000 3 H 1.089317 2.167896 0.000000 4 H 2.167911 1.089310 2.387561 0.000000 5 C 1.345104 2.523055 2.092075 3.428147 0.000000 6 H 2.121987 3.498408 2.421998 4.288941 1.085335 7 H 2.135659 2.829318 3.080169 3.879559 1.086067 8 C 2.522852 1.345133 3.428237 2.092316 3.095893 9 H 3.498216 2.121936 4.289222 2.422246 4.176318 10 H 2.828359 2.135248 3.878787 3.080009 2.903963 11 C 4.193720 4.447613 4.857312 5.262974 3.768243 12 H 5.063888 5.436019 5.721131 6.299040 4.423483 13 H 3.419776 3.943266 3.948806 4.724232 3.018780 14 C 4.424656 4.223502 5.175061 4.951657 4.287520 15 H 3.922853 3.456689 4.637532 4.052599 4.107857 16 H 5.417384 5.092541 6.218110 5.810286 5.230125 6 7 8 9 10 6 H 0.000000 7 H 1.843211 0.000000 8 C 4.176591 2.904337 0.000000 9 H 5.254405 3.961952 1.085344 0.000000 10 H 3.962018 2.347157 1.085964 1.843562 0.000000 11 C 4.172751 3.472785 4.260981 4.970675 3.763080 12 H 4.658603 4.026759 5.200666 5.920160 4.568811 13 H 3.306082 3.004955 4.079758 4.921521 3.734374 14 C 4.947436 3.906243 3.750194 4.210703 3.331031 15 H 4.902672 3.868615 3.009983 3.359425 2.875138 16 H 5.903718 4.708443 4.408132 4.697034 3.894945 11 12 13 14 15 11 C 0.000000 12 H 1.087471 0.000000 13 H 1.086257 1.846801 0.000000 14 C 1.336516 2.123004 2.119556 0.000000 15 H 2.119571 3.094519 2.478503 1.086292 0.000000 16 H 2.123094 2.487611 3.094561 1.087483 1.846776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0499798 1.6447081 1.2748161 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.1867634742 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526924186 A.U. after 8 cycles Convg = 0.8967D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052784 0.000016099 0.000104045 2 6 0.000280645 0.000007500 -0.000127357 3 1 -0.000016589 -0.000004498 0.000049738 4 1 0.000055641 0.000006591 -0.000026952 5 6 0.000296195 -0.000018679 -0.000043108 6 1 0.000005930 -0.000008508 0.000016845 7 1 0.000045729 0.000006148 -0.000058395 8 6 0.000108853 -0.000015207 0.000015196 9 1 0.000027918 0.000004340 -0.000016847 10 1 -0.000036296 -0.000010033 0.000016749 11 6 -0.000335221 -0.000103644 -0.000014070 12 1 0.000056634 0.000049673 0.000099011 13 1 -0.000112837 0.000053632 -0.000107464 14 6 -0.000376683 0.000117182 0.000070824 15 1 -0.000111228 -0.000046796 -0.000091694 16 1 0.000058525 -0.000053801 0.000113481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376683 RMS 0.000111361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002348 Magnitude of corrector gradient = 0.0007169898 Magnitude of analytic gradient = 0.0007715286 Magnitude of difference = 0.0003138875 Angle between gradients (degrees)= 23.9874 Pt 45 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28276 NET REACTION COORDINATE UP TO THIS POINT = 12.85032 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659172 -0.731057 0.246961 2 6 0 1.693805 0.740559 0.208067 3 1 0 2.234311 -1.181132 1.055883 4 1 0 2.382127 1.200967 0.916365 5 6 0 1.012003 -1.548971 -0.602620 6 1 0 1.049747 -2.627444 -0.484888 7 1 0 0.430618 -1.178062 -1.442671 8 6 0 0.975464 1.546509 -0.594427 9 1 0 1.084199 2.625753 -0.551776 10 1 0 0.255327 1.163974 -1.312568 11 6 0 -2.550498 -0.671378 0.376166 12 1 0 -3.402996 -1.247168 0.021778 13 1 0 -1.689504 -1.241798 0.715476 14 6 0 -2.557018 0.665039 0.390297 15 1 0 -1.702058 1.236163 0.742915 16 1 0 -3.415153 1.240394 0.048401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472537 0.000000 3 H 1.089820 2.168833 0.000000 4 H 2.168752 1.089701 2.390756 0.000000 5 C 1.345214 2.522700 2.092839 3.427348 0.000000 6 H 2.122095 3.498349 2.422599 4.288995 1.085536 7 H 2.136356 2.828725 3.081573 3.877270 1.086862 8 C 2.522439 1.345201 3.427572 2.092987 3.095707 9 H 3.498106 2.122013 4.289488 2.422823 4.175658 10 H 2.827376 2.135610 3.876269 3.081037 2.904592 11 C 4.212075 4.476152 4.859657 5.303610 3.797316 12 H 5.093390 5.473860 5.731751 6.345179 4.469136 13 H 3.419648 3.953983 3.939021 4.752435 3.021568 14 C 4.443634 4.255397 5.177662 4.995910 4.315742 15 H 3.926040 3.473266 4.629932 4.088018 4.115041 16 H 5.447460 5.135834 6.228584 5.862028 5.272959 6 7 8 9 10 6 H 0.000000 7 H 1.844282 0.000000 8 C 4.176051 2.905110 0.000000 9 H 5.253736 3.961044 1.085545 0.000000 10 H 3.961188 2.352188 1.086580 1.844621 0.000000 11 C 4.186809 3.528732 4.277088 4.994313 3.754063 12 H 4.689220 4.104386 5.230225 5.955115 4.580111 13 H 3.296116 3.025984 4.073396 4.925170 3.699063 14 C 4.961365 3.960147 3.771618 4.241504 3.325352 15 H 4.899733 3.892760 3.008974 3.372004 2.839292 16 H 5.931265 4.781442 4.447972 4.745903 3.915418 11 12 13 14 15 11 C 0.000000 12 H 1.088062 0.000000 13 H 1.087116 1.848594 0.000000 14 C 1.336507 2.123210 2.119988 0.000000 15 H 2.119685 3.095183 2.478144 1.086958 0.000000 16 H 2.123659 2.487734 3.095825 1.088266 1.848530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0531823 1.6249696 1.2627794 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.8516934031 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526998064 A.U. after 11 cycles Convg = 0.3538D-08 -V/T = 2.0062 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=4656140. 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= 1.12D+02 7.94D+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= 1.26D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-02 5.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-04 2.57D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-08 6.42D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-11 9.78D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.79D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.75 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 0.000051333 -0.000021560 0.000240769 2 6 0.000364414 0.000016970 -0.000079422 3 1 -0.000211701 0.000128279 -0.000179319 4 1 -0.000088599 -0.000102736 -0.000208154 5 6 0.000188961 0.000051862 -0.000257631 6 1 -0.000035923 0.000124906 -0.000042598 7 1 0.000347151 -0.000162807 0.000328302 8 6 -0.000070053 -0.000062612 -0.000109127 9 1 -0.000019091 -0.000131664 -0.000066426 10 1 0.000218465 0.000134145 0.000297174 11 6 -0.000220835 -0.000490372 -0.000010009 12 1 0.000437531 0.000190065 0.000241910 13 1 -0.000595304 0.000290525 -0.000293792 14 6 -0.000402595 0.000505797 0.000065093 15 1 -0.000498797 -0.000182604 -0.000225591 16 1 0.000535044 -0.000288193 0.000298821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595304 RMS 0.000260012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657928 -0.730920 0.247466 2 6 0 1.693605 0.740472 0.207648 3 1 0 2.230879 -1.180628 1.057552 4 1 0 2.382950 1.200625 0.914579 5 6 0 1.012149 -1.548942 -0.602879 6 1 0 1.048514 -2.627223 -0.484720 7 1 0 0.433557 -1.178162 -1.444035 8 6 0 0.974823 1.546403 -0.594323 9 1 0 1.084168 2.625442 -0.552942 10 1 0 0.253630 1.163933 -1.310618 11 6 0 -2.549461 -0.671355 0.375944 12 1 0 -3.400796 -1.247299 0.021402 13 1 0 -1.689474 -1.241596 0.714929 14 6 0 -2.556197 0.665042 0.390605 15 1 0 -1.702487 1.236369 0.743530 16 1 0 -3.413351 1.240201 0.049056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472363 0.000000 3 H 1.089381 2.168324 0.000000 4 H 2.168309 1.089353 2.390384 0.000000 5 C 1.345094 2.522449 2.092364 3.426644 0.000000 6 H 2.122133 3.498126 2.422649 4.288494 1.085345 7 H 2.135483 2.827885 3.080311 3.875799 1.086182 8 C 2.522190 1.345113 3.426816 2.092647 3.095581 9 H 3.497859 2.122033 4.288917 2.422923 4.175303 10 H 2.826685 2.134942 3.874882 3.080074 2.904468 11 C 4.209772 4.474952 4.855472 5.303124 3.796488 12 H 5.090034 5.471640 5.726589 6.343644 4.467080 13 H 3.418247 3.953625 3.935769 4.752782 3.021563 14 C 4.441627 4.254407 5.173723 4.995655 4.315301 15 H 3.925391 3.473691 4.627295 4.089173 4.115825 16 H 5.444498 5.133798 6.223730 5.860700 5.271564 6 7 8 9 10 6 H 0.000000 7 H 1.843431 0.000000 8 C 4.175715 2.904863 0.000000 9 H 5.253229 3.960396 1.085354 0.000000 10 H 3.960658 2.352782 1.086039 1.843875 0.000000 11 C 4.184685 3.530945 4.275564 4.993492 3.751013 12 H 4.685799 4.105429 5.227804 5.953394 4.576369 13 H 3.294799 3.028598 4.072537 4.924892 3.696629 14 C 4.959752 3.962566 3.770276 4.240955 3.322376 15 H 4.899382 3.895906 3.008980 3.372805 2.837458 16 H 5.928754 4.782938 4.445646 4.744362 3.911685 11 12 13 14 15 11 C 0.000000 12 H 1.087282 0.000000 13 H 1.086123 1.846520 0.000000 14 C 1.336495 2.122901 2.119354 0.000000 15 H 2.119409 3.094241 2.478163 1.086182 0.000000 16 H 2.123019 2.487686 3.094262 1.087280 1.846446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0535966 1.6261044 1.2635138 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.8969023395 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527001922 A.U. after 9 cycles Convg = 0.4971D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020772 0.000020447 0.000155586 2 6 0.000301135 0.000002879 -0.000166053 3 1 -0.000050826 0.000007618 0.000046892 4 1 0.000060603 -0.000000347 -0.000050881 5 6 0.000326694 -0.000014196 -0.000074920 6 1 -0.000002896 0.000001383 0.000015731 7 1 0.000088711 -0.000005593 -0.000044680 8 6 0.000056707 -0.000029616 0.000019621 9 1 0.000028114 -0.000004956 -0.000027809 10 1 -0.000036992 -0.000003743 0.000048611 11 6 -0.000293986 0.000011981 -0.000034429 12 1 -0.000040470 0.000000517 0.000040991 13 1 -0.000004472 0.000002330 -0.000056555 14 6 -0.000348232 0.000010141 0.000099892 15 1 -0.000013971 0.000001179 -0.000034207 16 1 -0.000049348 -0.000000024 0.000062212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348232 RMS 0.000104108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000438 Magnitude of corrector gradient = 0.0007242146 Magnitude of analytic gradient = 0.0007212841 Magnitude of difference = 0.0000140797 Angle between gradients (degrees)= 1.0917 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657344 -0.730870 0.247905 2 6 0 1.693796 0.740467 0.207272 3 1 0 2.228868 -1.180454 1.059121 4 1 0 2.384194 1.200668 0.913182 5 6 0 1.012579 -1.548975 -0.603135 6 1 0 1.048058 -2.627227 -0.484319 7 1 0 0.435708 -1.178245 -1.445564 8 6 0 0.974332 1.546275 -0.594207 9 1 0 1.084302 2.625295 -0.553663 10 1 0 0.251802 1.163675 -1.309137 11 6 0 -2.549062 -0.671291 0.375708 12 1 0 -3.398354 -1.247300 0.016866 13 1 0 -1.690746 -1.241507 0.718446 14 6 0 -2.556150 0.665098 0.390932 15 1 0 -1.704418 1.236485 0.748084 16 1 0 -3.411565 1.240247 0.045549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472349 0.000000 3 H 1.089420 2.168383 0.000000 4 H 2.168350 1.089377 2.390641 0.000000 5 C 1.345098 2.522372 2.092430 3.426526 0.000000 6 H 2.122157 3.498091 2.422741 4.288478 1.085358 7 H 2.135504 2.827740 3.080403 3.875501 1.086236 8 C 2.522112 1.345111 3.426719 2.092696 3.095499 9 H 3.497818 2.122047 4.288919 2.422997 4.175179 10 H 2.826523 2.134936 3.874581 3.080124 2.904426 11 C 4.208769 4.474737 4.853341 5.303784 3.796544 12 H 5.087255 5.469686 5.723321 6.343012 4.464498 13 H 3.419337 3.955331 3.934865 4.754711 3.024744 14 C 4.441027 4.254580 5.171938 4.996657 4.315799 15 H 3.927099 3.476546 4.626994 4.092101 4.119060 16 H 5.442434 5.132314 6.221061 5.860475 5.270066 6 7 8 9 10 6 H 0.000000 7 H 1.843506 0.000000 8 C 4.175599 2.904812 0.000000 9 H 5.253104 3.960186 1.085367 0.000000 10 H 3.960465 2.353088 1.086074 1.843944 0.000000 11 C 4.183850 3.533112 4.274650 4.993249 3.748418 12 H 4.682517 4.104084 5.224735 5.951193 4.571075 13 H 3.296651 3.034592 4.073994 4.926592 3.697227 14 C 4.959413 3.965078 3.769784 4.241170 3.320151 15 H 4.901348 3.901686 3.012211 3.376433 2.839763 16 H 5.926748 4.782680 4.442863 4.742386 3.906570 11 12 13 14 15 11 C 0.000000 12 H 1.087130 0.000000 13 H 1.085966 1.846125 0.000000 14 C 1.336495 2.122852 2.119277 0.000000 15 H 2.119362 3.094073 2.478206 1.086042 0.000000 16 H 2.122945 2.487748 3.094044 1.087115 1.846055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0532197 1.6263546 1.2637388 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.8994504538 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527001994 A.U. after 9 cycles Convg = 0.1393D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007566 0.000007851 0.000159635 2 6 0.000304083 0.000009786 -0.000153467 3 1 -0.000064662 0.000016640 0.000029518 4 1 0.000055024 -0.000005536 -0.000062635 5 6 0.000307535 -0.000008376 -0.000087808 6 1 -0.000004739 0.000009729 0.000013581 7 1 0.000112097 -0.000018848 -0.000017165 8 6 0.000038087 -0.000031633 0.000008594 9 1 0.000027413 -0.000012813 -0.000030430 10 1 -0.000022638 0.000005669 0.000069052 11 6 -0.000289121 0.000100095 -0.000035122 12 1 -0.000134678 -0.000035696 0.000004282 13 1 0.000091411 -0.000039561 -0.000020575 14 6 -0.000336130 -0.000076274 0.000097024 15 1 0.000074534 0.000035479 0.000000107 16 1 -0.000150650 0.000043488 0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336130 RMS 0.000108442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000625 Magnitude of corrector gradient = 0.0007009496 Magnitude of analytic gradient = 0.0007513069 Magnitude of difference = 0.0002524429 Angle between gradients (degrees)= 19.6264 Pt 46 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657522 -0.730901 0.247632 2 6 0 1.693521 0.740452 0.207519 3 1 0 2.229853 -1.180549 1.058148 4 1 0 2.383321 1.200580 0.913995 5 6 0 1.012162 -1.548942 -0.602984 6 1 0 1.048143 -2.627202 -0.484626 7 1 0 0.434351 -1.178164 -1.444618 8 6 0 0.974498 1.546356 -0.594246 9 1 0 1.084115 2.625371 -0.553243 10 1 0 0.252772 1.163858 -1.309938 11 6 0 -2.549004 -0.671329 0.375825 12 1 0 -3.399941 -1.247300 0.020077 13 1 0 -1.689265 -1.241558 0.715781 14 6 0 -2.555913 0.665062 0.390727 15 1 0 -1.702620 1.236439 0.744851 16 1 0 -3.412835 1.240192 0.048197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472339 0.000000 3 H 1.089350 2.168286 0.000000 4 H 2.168281 1.089335 2.390420 0.000000 5 C 1.345076 2.522398 2.092330 3.426540 0.000000 6 H 2.122146 3.498095 2.422683 4.288444 1.085332 7 H 2.135393 2.827747 3.080206 3.875560 1.086135 8 C 2.522138 1.345103 3.426709 2.092639 3.095540 9 H 3.497822 2.122040 4.288860 2.422964 4.175230 10 H 2.826562 2.134878 3.874651 3.080011 2.904434 11 C 4.208901 4.474424 4.854106 5.302972 3.796074 12 H 5.088850 5.470800 5.725088 6.343290 4.466078 13 H 3.417736 3.953471 3.934517 4.752819 3.021810 14 C 4.440972 4.254050 5.172552 4.995661 4.315141 15 H 3.925329 3.473975 4.626482 4.089598 4.116437 16 H 5.443666 5.133224 6.222533 5.860597 5.271044 6 7 8 9 10 6 H 0.000000 7 H 1.843376 0.000000 8 C 4.175646 2.904806 0.000000 9 H 5.253144 3.960255 1.085344 0.000000 10 H 3.960541 2.352908 1.086005 1.843838 0.000000 11 C 4.183931 3.531474 4.274837 4.993091 3.749621 12 H 4.684475 4.105108 5.226626 5.952566 4.574378 13 H 3.294600 3.030031 4.072378 4.924957 3.696088 14 C 4.959280 3.963288 3.769701 4.240719 3.321110 15 H 4.899594 3.897528 3.009350 3.373437 2.837425 16 H 5.927980 4.783072 4.444677 4.743734 3.909863 11 12 13 14 15 11 C 0.000000 12 H 1.087379 0.000000 13 H 1.086224 1.846740 0.000000 14 C 1.336492 2.122945 2.119419 0.000000 15 H 2.119463 3.094374 2.478203 1.086271 0.000000 16 H 2.123076 2.487684 3.094421 1.087389 1.846666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0535520 1.6265289 1.2637961 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.9039287891 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527001617 A.U. after 8 cycles Convg = 0.8453D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021657 0.000022046 0.000157819 2 6 0.000304620 0.000006387 -0.000170694 3 1 -0.000039105 -0.000001483 0.000064068 4 1 0.000068533 0.000005919 -0.000042444 5 6 0.000332194 -0.000021848 -0.000070443 6 1 -0.000000586 -0.000006738 0.000021143 7 1 0.000070525 0.000003760 -0.000071110 8 6 0.000059476 -0.000025504 0.000026083 9 1 0.000031066 0.000002088 -0.000025046 10 1 -0.000053031 -0.000011251 0.000033620 11 6 -0.000291252 -0.000051272 -0.000035515 12 1 0.000017257 0.000026914 0.000065395 13 1 -0.000065912 0.000032205 -0.000081866 14 6 -0.000359482 0.000073481 0.000099179 15 1 -0.000067918 -0.000023581 -0.000057952 16 1 0.000015273 -0.000031124 0.000087764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359482 RMS 0.000108480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001016 Magnitude of corrector gradient = 0.0007347455 Magnitude of analytic gradient = 0.0007515726 Magnitude of difference = 0.0001793708 Angle between gradients (degrees)= 13.8023 Pt 46 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28251 NET REACTION COORDINATE UP TO THIS POINT = 13.13283 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656481 -0.730029 0.254748 2 6 0 1.707118 0.740656 0.199948 3 1 0 2.203657 -1.177378 1.084872 4 1 0 2.416877 1.201135 0.887202 5 6 0 1.026766 -1.549670 -0.606330 6 1 0 1.046665 -2.627235 -0.475350 7 1 0 0.479964 -1.180504 -1.470774 8 6 0 0.976714 1.545014 -0.593217 9 1 0 1.099410 2.623452 -0.567806 10 1 0 0.230984 1.161196 -1.284713 11 6 0 -2.561919 -0.670749 0.374200 12 1 0 -3.421856 -1.246959 0.039408 13 1 0 -1.690886 -1.240520 0.687903 14 6 0 -2.571381 0.665555 0.395140 15 1 0 -1.709201 1.237051 0.728796 16 1 0 -3.439480 1.240486 0.078877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472576 0.000000 3 H 1.090242 2.169907 0.000000 4 H 2.169699 1.090007 2.396218 0.000000 5 C 1.345291 2.521617 2.093762 3.424905 0.000000 6 H 2.122337 3.497845 2.423842 4.288409 1.085680 7 H 2.136480 2.826318 3.082605 3.870902 1.087446 8 C 2.521299 1.345211 3.425316 2.093791 3.095116 9 H 3.497536 2.122187 4.289174 2.423995 4.173931 10 H 2.824662 2.135426 3.869794 3.081710 2.905557 11 C 4.220508 4.499678 4.844837 5.343738 3.822643 12 H 5.109119 5.502977 5.722258 6.387700 4.505424 13 H 3.413663 3.963532 3.915232 4.782793 3.025928 14 C 4.454457 4.283607 5.164603 5.041000 4.342444 15 H 3.927078 3.492467 4.611585 4.129274 4.127213 16 H 5.466506 5.172229 6.221181 5.912009 5.310539 6 7 8 9 10 6 H 0.000000 7 H 1.845278 0.000000 8 C 4.174500 2.906082 0.000000 9 H 5.251766 3.958427 1.085692 0.000000 10 H 3.958865 2.362238 1.087013 1.845620 0.000000 11 C 4.191832 3.594000 4.285724 5.014426 3.729386 12 H 4.705084 4.184407 5.248118 5.982527 4.571186 13 H 3.281816 3.062038 4.064057 4.928776 3.654180 14 C 4.968951 4.024956 3.786723 4.270284 3.304665 15 H 4.896680 3.933843 3.009435 3.389923 2.797193 16 H 5.949112 4.860519 4.477411 4.788769 3.916371 11 12 13 14 15 11 C 0.000000 12 H 1.087931 0.000000 13 H 1.087082 1.848470 0.000000 14 C 1.336501 2.123102 2.119930 0.000000 15 H 2.119567 3.094955 2.477976 1.086871 0.000000 16 H 2.123711 2.487821 3.095785 1.088193 1.848316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0565489 1.6100891 1.2538974 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.6158682412 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527082581 A.U. after 11 cycles Convg = 0.3518D-08 -V/T = 2.0062 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=4656140. 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= 1.12D+02 7.89D+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= 1.24D+01 8.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-02 5.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-04 2.55D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-08 6.30D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-15 1.78D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018252 -0.000065113 0.000355527 2 6 0.000457515 0.000024305 -0.000074256 3 1 -0.000353808 0.000224351 -0.000360644 4 1 -0.000189933 -0.000177468 -0.000326452 5 6 0.000167460 0.000115296 -0.000421591 6 1 -0.000063448 0.000214985 -0.000091188 7 1 0.000538387 -0.000283835 0.000629433 8 6 -0.000220896 -0.000103597 -0.000174186 9 1 -0.000057903 -0.000225834 -0.000095428 10 1 0.000401640 0.000236506 0.000474493 11 6 -0.000167653 -0.000415569 -0.000034582 12 1 0.000378832 0.000151848 0.000191019 13 1 -0.000553210 0.000284061 -0.000260138 14 6 -0.000428733 0.000440930 0.000099499 15 1 -0.000429376 -0.000140470 -0.000175478 16 1 0.000502874 -0.000280395 0.000263973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629433 RMS 0.000301031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655358 -0.729876 0.255027 2 6 0 1.706858 0.740471 0.199570 3 1 0 2.200615 -1.176733 1.085625 4 1 0 2.417257 1.200475 0.885530 5 6 0 1.026795 -1.549590 -0.606464 6 1 0 1.045389 -2.626870 -0.475678 7 1 0 0.482441 -1.180543 -1.470977 8 6 0 0.976118 1.544893 -0.592973 9 1 0 1.098933 2.623011 -0.568693 10 1 0 0.229967 1.161317 -1.282684 11 6 0 -2.560810 -0.670701 0.373935 12 1 0 -3.419348 -1.247188 0.038169 13 1 0 -1.690878 -1.240142 0.688090 14 6 0 -2.570605 0.665568 0.395414 15 1 0 -1.709859 1.237378 0.730135 16 1 0 -3.437580 1.240179 0.078670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472293 0.000000 3 H 1.089440 2.169000 0.000000 4 H 2.168934 1.089409 2.395430 0.000000 5 C 1.345062 2.521221 2.092855 3.423783 0.000000 6 H 2.122400 3.497497 2.423864 4.287596 1.085349 7 H 2.134930 2.824928 3.080317 3.868577 1.086232 8 C 2.520922 1.345065 3.424081 2.093198 3.094928 9 H 3.497138 2.122206 4.288184 2.424119 4.173396 10 H 2.823634 2.134337 3.867663 3.080085 2.905379 11 C 4.218260 4.498310 4.840840 5.342675 3.821588 12 H 5.105613 5.500438 5.717177 6.385533 4.502798 13 H 3.412508 3.963090 3.912259 4.782506 3.026115 14 C 4.452610 4.282598 5.160911 5.040348 4.341886 15 H 3.926895 3.493189 4.609351 4.130206 4.128313 16 H 5.463538 5.170065 6.216483 5.910307 5.308754 6 7 8 9 10 6 H 0.000000 7 H 1.843744 0.000000 8 C 4.173986 2.905617 0.000000 9 H 5.250978 3.957424 1.085362 0.000000 10 H 3.958097 2.362944 1.086081 1.844298 0.000000 11 C 4.189643 3.595137 4.284113 5.013063 3.726810 12 H 4.701216 4.184008 5.245396 5.980099 4.567609 13 H 3.280934 3.064055 4.063300 4.928133 3.652478 14 C 4.967329 4.026491 3.785415 4.269262 3.302269 15 H 4.896713 3.936676 3.009926 3.390612 2.796454 16 H 5.946291 4.860850 4.474895 4.786571 3.912851 11 12 13 14 15 11 C 0.000000 12 H 1.087274 0.000000 13 H 1.086157 1.846633 0.000000 14 C 1.336477 2.122881 2.119270 0.000000 15 H 2.119378 3.094227 2.477949 1.086226 0.000000 16 H 2.123057 2.487763 3.094245 1.087268 1.846466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0574430 1.6112710 1.2546617 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.6720662011 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914210. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527087726 A.U. after 10 cycles Convg = 0.2410D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089617 0.000029086 0.000195917 2 6 0.000325972 -0.000005004 -0.000212606 3 1 -0.000070798 0.000010377 0.000059209 4 1 0.000072296 -0.000002328 -0.000065861 5 6 0.000371118 -0.000016250 -0.000092930 6 1 -0.000008843 0.000002368 0.000017485 7 1 0.000109455 -0.000005609 -0.000055800 8 6 0.000013960 -0.000041888 0.000040704 9 1 0.000029179 -0.000007064 -0.000035095 10 1 -0.000051283 -0.000004848 0.000064347 11 6 -0.000253805 0.000019225 -0.000062416 12 1 -0.000032068 0.000000111 0.000031486 13 1 -0.000002840 0.000004413 -0.000056223 14 6 -0.000346582 0.000015604 0.000133854 15 1 -0.000018857 0.000002763 -0.000024159 16 1 -0.000047288 -0.000000956 0.000062089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371118 RMS 0.000112808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000474 Magnitude of corrector gradient = 0.0007840278 Magnitude of analytic gradient = 0.0007815538 Magnitude of difference = 0.0000149656 Angle between gradients (degrees)= 1.0803 Pt 47 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655216 -0.729861 0.255121 2 6 0 1.706834 0.740442 0.199450 3 1 0 2.200109 -1.176633 1.086001 4 1 0 2.417484 1.200474 0.885128 5 6 0 1.027068 -1.549634 -0.606601 6 1 0 1.045503 -2.626902 -0.475745 7 1 0 0.483165 -1.180591 -1.471396 8 6 0 0.975835 1.544798 -0.592905 9 1 0 1.098695 2.622911 -0.568842 10 1 0 0.229359 1.161144 -1.282216 11 6 0 -2.560492 -0.670621 0.373677 12 1 0 -3.417771 -1.247235 0.035151 13 1 0 -1.691390 -1.239957 0.690037 14 6 0 -2.570751 0.665636 0.395774 15 1 0 -1.711232 1.237580 0.733201 16 1 0 -3.436868 1.240145 0.076781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472262 0.000000 3 H 1.089438 2.168979 0.000000 4 H 2.168906 1.089407 2.395462 0.000000 5 C 1.345051 2.521160 2.092858 3.423683 0.000000 6 H 2.122423 3.497464 2.423931 4.287553 1.085343 7 H 2.134882 2.824794 3.080290 3.868368 1.086229 8 C 2.520869 1.345055 3.423997 2.093202 3.094886 9 H 3.497100 2.122214 4.288141 2.424162 4.173331 10 H 2.823539 2.134305 3.867494 3.080068 2.905359 11 C 4.217791 4.497947 4.840122 5.342549 3.821544 12 H 5.104043 5.499039 5.715754 6.384665 4.501098 13 H 3.413081 3.963658 3.912104 4.782950 3.027736 14 C 4.452639 4.282741 5.160569 5.040636 4.342405 15 H 3.928403 3.495026 4.609932 4.131677 4.130607 16 H 5.462787 5.169373 6.215694 5.910029 5.308164 6 7 8 9 10 6 H 0.000000 7 H 1.843735 0.000000 8 C 4.173926 2.905549 0.000000 9 H 5.250908 3.957286 1.085358 0.000000 10 H 3.958002 2.363034 1.086078 1.844292 0.000000 11 C 4.189482 3.595583 4.283453 5.012519 3.725669 12 H 4.699501 4.182275 5.243441 5.978403 4.564789 13 H 3.282262 3.066595 4.063851 4.928600 3.652991 14 C 4.967660 4.027565 3.785325 4.269220 3.301786 15 H 4.898505 3.939946 3.012186 3.392660 2.798864 16 H 5.945669 4.860398 4.473616 4.785416 3.910797 11 12 13 14 15 11 C 0.000000 12 H 1.087204 0.000000 13 H 1.086078 1.846434 0.000000 14 C 1.336479 2.122868 2.119234 0.000000 15 H 2.119370 3.094165 2.477993 1.086163 0.000000 16 H 2.123018 2.487802 3.094137 1.087187 1.846270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572664 1.6113640 1.2547583 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.6734495899 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914210. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527087720 A.U. after 9 cycles Convg = 0.1421D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075330 0.000016840 0.000195713 2 6 0.000324699 0.000006734 -0.000201264 3 1 -0.000070031 0.000008078 0.000061337 4 1 0.000075108 0.000000746 -0.000065218 5 6 0.000357652 -0.000016370 -0.000098137 6 1 -0.000008097 -0.000000579 0.000021941 7 1 0.000110502 -0.000006696 -0.000060176 8 6 0.000005370 -0.000040860 0.000034281 9 1 0.000032383 -0.000004591 -0.000034334 10 1 -0.000055170 -0.000005208 0.000065784 11 6 -0.000252159 0.000062840 -0.000061886 12 1 -0.000077080 -0.000014779 0.000015565 13 1 0.000046030 -0.000016653 -0.000039964 14 6 -0.000339694 -0.000026678 0.000130286 15 1 0.000023872 0.000016526 -0.000009628 16 1 -0.000098056 0.000020650 0.000045699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357652 RMS 0.000112132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000029 Magnitude of corrector gradient = 0.0007653408 Magnitude of analytic gradient = 0.0007768724 Magnitude of difference = 0.0001142425 Angle between gradients (degrees)= 8.4531 Pt 47 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28450 NET REACTION COORDINATE UP TO THIS POINT = 13.41733 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651701 -0.728833 0.262967 2 6 0 1.719793 0.740372 0.191120 3 1 0 2.167747 -1.172669 1.115125 4 1 0 2.452420 1.200175 0.854908 5 6 0 1.041475 -1.550313 -0.610378 6 1 0 1.041394 -2.626537 -0.466496 7 1 0 0.533251 -1.183016 -1.499388 8 6 0 0.976310 1.543216 -0.591314 9 1 0 1.113193 2.620355 -0.585024 10 1 0 0.203814 1.158472 -1.252852 11 6 0 -2.570447 -0.669867 0.371305 12 1 0 -3.434956 -1.247177 0.051245 13 1 0 -1.690900 -1.238208 0.662557 14 6 0 -2.584339 0.666242 0.400872 15 1 0 -1.717794 1.238843 0.720412 16 1 0 -3.460807 1.239998 0.106963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472536 0.000000 3 H 1.090626 2.171215 0.000000 4 H 2.170856 1.090310 2.403984 0.000000 5 C 1.345339 2.519871 2.094865 3.420966 0.000000 6 H 2.122705 3.496965 2.425681 4.287287 1.085800 7 H 2.136143 2.822255 3.083400 3.860766 1.087905 8 C 2.519554 1.345187 3.421620 2.094788 3.094274 9 H 3.496589 2.122427 4.288312 2.425663 4.171361 10 H 2.820639 2.134960 3.859866 3.082307 2.907227 11 C 4.223950 4.519668 4.822506 5.381461 3.845110 12 H 5.117381 5.526423 5.703303 6.426243 4.535203 13 H 3.404720 3.971128 3.885649 4.811425 3.030454 14 C 4.461982 4.309877 5.145296 5.085289 4.368326 15 H 3.928678 3.513635 4.590057 4.172562 4.142942 16 H 5.480728 5.205317 6.206285 5.960475 5.345181 6 7 8 9 10 6 H 0.000000 7 H 1.846301 0.000000 8 C 4.172129 2.907445 0.000000 9 H 5.248722 3.954494 1.085820 0.000000 10 H 3.955527 2.377368 1.087387 1.846636 0.000000 11 C 4.192358 3.660021 4.289972 5.030837 3.698275 12 H 4.712578 4.260896 5.259129 6.004023 4.552852 13 H 3.266137 3.102241 4.052471 4.930305 3.605941 14 C 4.973998 4.092689 3.798912 4.296776 3.278855 15 H 4.895206 3.982476 3.011888 3.409872 2.755506 16 H 5.962278 4.940026 4.501949 4.827599 3.909629 11 12 13 14 15 11 C 0.000000 12 H 1.087704 0.000000 13 H 1.086942 1.848110 0.000000 14 C 1.336508 2.122961 2.119821 0.000000 15 H 2.119449 3.094629 2.477873 1.086682 0.000000 16 H 2.123723 2.487933 3.095604 1.088015 1.847814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0608637 1.5977821 1.2466797 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4322882360 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527174947 A.U. after 11 cycles Convg = 0.3739D-08 -V/T = 2.0062 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=4656140. 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= 1.11D+02 7.82D+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= 1.22D+01 8.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-02 5.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-04 2.53D-03. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-08 6.15D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 8.98D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 1.75D-08. Inverted reduced A of dimension 250 with in-core refinement. Isotropic polarizability for W= 0.000000 59.82 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 0.000000088 -0.000110501 0.000433353 2 6 0.000521946 0.000034593 -0.000059580 3 1 -0.000449628 0.000300154 -0.000525884 4 1 -0.000288130 -0.000240568 -0.000416442 5 6 0.000162774 0.000171801 -0.000546547 6 1 -0.000075498 0.000284290 -0.000137175 7 1 0.000651849 -0.000380162 0.000894398 8 6 -0.000343949 -0.000141567 -0.000214160 9 1 -0.000096259 -0.000299659 -0.000109768 10 1 0.000584656 0.000325464 0.000587822 11 6 -0.000113502 -0.000275052 -0.000059426 12 1 0.000257528 0.000089634 0.000125018 13 1 -0.000450235 0.000247692 -0.000208655 14 6 -0.000462843 0.000315368 0.000135865 15 1 -0.000300765 -0.000076506 -0.000112080 16 1 0.000401969 -0.000244979 0.000213261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894398 RMS 0.000337765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650919 -0.728673 0.263008 2 6 0 1.719514 0.740133 0.190851 3 1 0 2.165568 -1.171912 1.114908 4 1 0 2.452092 1.199327 0.853776 5 6 0 1.041531 -1.550242 -0.610336 6 1 0 1.040517 -2.626125 -0.467231 7 1 0 0.534996 -1.183115 -1.498370 8 6 0 0.976031 1.543116 -0.591102 9 1 0 1.112444 2.619875 -0.585514 10 1 0 0.204208 1.158787 -1.251594 11 6 0 -2.569636 -0.669794 0.371032 12 1 0 -3.432992 -1.247440 0.049965 13 1 0 -1.690935 -1.237736 0.662788 14 6 0 -2.583906 0.666256 0.401144 15 1 0 -1.718519 1.239234 0.721708 16 1 0 -3.459520 1.239599 0.106698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472177 0.000000 3 H 1.089521 2.169968 0.000000 4 H 2.169809 1.089495 2.402719 0.000000 5 C 1.345013 2.519401 2.093576 3.419566 0.000000 6 H 2.122773 3.496542 2.425621 4.286221 1.085359 7 H 2.134071 2.820538 3.080278 3.857963 1.086262 8 C 2.519127 1.344990 3.420064 2.093948 3.094111 9 H 3.496100 2.122429 4.286974 2.425731 4.170793 10 H 2.819486 2.133559 3.857385 3.080132 2.907088 11 C 4.222348 4.518536 4.819505 5.380001 3.844321 12 H 5.114749 5.524366 5.699446 6.423939 4.533105 13 H 3.403962 3.970624 3.883473 4.810450 3.030656 14 C 4.460790 4.309189 5.142550 5.084321 4.368037 15 H 3.928890 3.514397 4.588503 4.172893 4.144079 16 H 5.478606 5.203744 6.202700 5.958768 5.343858 6 7 8 9 10 6 H 0.000000 7 H 1.844201 0.000000 8 C 4.171579 2.906886 0.000000 9 H 5.247826 3.953415 1.085380 0.000000 10 H 3.954769 2.377988 1.086126 1.844813 0.000000 11 C 4.190838 3.660178 4.288872 5.029375 3.697409 12 H 4.709623 4.259860 5.257152 6.001745 4.551176 13 H 3.265792 3.102959 4.051923 4.929336 3.605516 14 C 4.972956 4.093394 3.798234 4.295709 3.278369 15 H 4.895596 3.984325 3.012709 3.410183 2.756315 16 H 5.960164 4.939832 4.500351 4.825678 3.908246 11 12 13 14 15 11 C 0.000000 12 H 1.087264 0.000000 13 H 1.086184 1.846729 0.000000 14 C 1.336465 2.122853 2.119207 0.000000 15 H 2.119377 3.094220 2.477824 1.086259 0.000000 16 H 2.123098 2.487827 3.094240 1.087254 1.846435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0620014 1.5986253 1.2472243 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4889746220 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527181194 A.U. after 10 cycles Convg = 0.2267D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126902 0.000034549 0.000207006 2 6 0.000324691 -0.000014457 -0.000233020 3 1 -0.000079157 0.000011829 0.000063805 4 1 0.000075079 -0.000004039 -0.000070596 5 6 0.000396570 -0.000020443 -0.000097297 6 1 -0.000010477 0.000002453 0.000016228 7 1 0.000116489 -0.000004847 -0.000059729 8 6 -0.000000602 -0.000047923 0.000050330 9 1 0.000028017 -0.000007945 -0.000037477 10 1 -0.000054750 -0.000005559 0.000067505 11 6 -0.000218296 0.000027770 -0.000088859 12 1 -0.000025840 -0.000000795 0.000022301 13 1 -0.000000006 0.000006530 -0.000055853 14 6 -0.000354321 0.000020028 0.000167942 15 1 -0.000022660 0.000004938 -0.000014519 16 1 -0.000047836 -0.000002090 0.000062235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396570 RMS 0.000117462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000092 Magnitude of corrector gradient = 0.0008143590 Magnitude of analytic gradient = 0.0008137979 Magnitude of difference = 0.0000090365 Angle between gradients (degrees)= 0.6348 Pt 48 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651297 -0.728680 0.262855 2 6 0 1.719409 0.740118 0.190951 3 1 0 2.166476 -1.171844 1.114414 4 1 0 2.451394 1.199388 0.854409 5 6 0 1.041902 -1.550355 -0.610347 6 1 0 1.041437 -2.626255 -0.467560 7 1 0 0.534696 -1.183263 -1.497936 8 6 0 0.976179 1.543054 -0.591255 9 1 0 1.112132 2.619845 -0.585282 10 1 0 0.205049 1.158661 -1.252425 11 6 0 -2.569727 -0.669687 0.370706 12 1 0 -3.432451 -1.247493 0.048324 13 1 0 -1.691147 -1.237472 0.663042 14 6 0 -2.584581 0.666340 0.401688 15 1 0 -1.719800 1.239484 0.723514 16 1 0 -3.460065 1.239524 0.106648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472133 0.000000 3 H 1.089475 2.169851 0.000000 4 H 2.169686 1.089452 2.402400 0.000000 5 C 1.344988 2.519397 2.093498 3.419541 0.000000 6 H 2.122787 3.496534 2.425626 4.286155 1.085333 7 H 2.133970 2.820511 3.080131 3.858016 1.086200 8 C 2.519139 1.344970 3.420056 2.093874 3.094166 9 H 3.496091 2.122427 4.286900 2.425702 4.170867 10 H 2.819532 2.133494 3.857509 3.080011 2.907121 11 C 4.222814 4.518468 4.820465 5.379504 3.844724 12 H 5.114654 5.523821 5.700022 6.423132 4.532704 13 H 3.404549 3.970595 3.884495 4.809943 3.031332 14 C 4.461840 4.309777 5.143874 5.084302 4.369133 15 H 3.930671 3.515843 4.590256 4.173440 4.146008 16 H 5.479439 5.204178 6.203890 5.958700 5.344644 6 7 8 9 10 6 H 0.000000 7 H 1.844095 0.000000 8 C 4.171654 2.906851 0.000000 9 H 5.247897 3.953479 1.085356 0.000000 10 H 3.954889 2.377720 1.086068 1.844705 0.000000 11 C 4.191819 3.659648 4.288944 5.029018 3.698215 12 H 4.709861 4.258321 5.256636 6.000916 4.551146 13 H 3.267108 3.102764 4.052063 4.929055 3.606387 14 C 4.974412 4.093835 3.799154 4.296042 3.280320 15 H 4.897655 3.985887 3.014809 3.411479 2.759694 16 H 5.961332 4.939909 4.501051 4.825873 3.909819 11 12 13 14 15 11 C 0.000000 12 H 1.087236 0.000000 13 H 1.086159 1.846650 0.000000 14 C 1.336469 2.122854 2.119205 0.000000 15 H 2.119383 3.094206 2.477859 1.086237 0.000000 16 H 2.123091 2.487854 3.094213 1.087226 1.846360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0617672 1.5981922 1.2469719 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4818209472 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527181088 A.U. after 8 cycles Convg = 0.9107D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112997 0.000024339 0.000199719 2 6 0.000315591 -0.000002900 -0.000222853 3 1 -0.000064659 -0.000001799 0.000087936 4 1 0.000093679 0.000010238 -0.000053411 5 6 0.000387008 -0.000024704 -0.000091068 6 1 -0.000008104 -0.000012674 0.000028166 7 1 0.000098994 0.000007712 -0.000100803 8 6 0.000004611 -0.000042306 0.000050574 9 1 0.000037209 0.000006442 -0.000034047 10 1 -0.000089319 -0.000020969 0.000046462 11 6 -0.000214648 0.000047982 -0.000085585 12 1 -0.000044026 -0.000005907 0.000016729 13 1 0.000017858 0.000000299 -0.000051302 14 6 -0.000350316 0.000000430 0.000161555 15 1 -0.000005057 0.000009330 -0.000009635 16 1 -0.000065824 0.000004488 0.000057561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387008 RMS 0.000115562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000133 Magnitude of corrector gradient = 0.0007907907 Magnitude of analytic gradient = 0.0008006342 Magnitude of difference = 0.0000869365 Angle between gradients (degrees)= 6.2228 Pt 48 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28537 NET REACTION COORDINATE UP TO THIS POINT = 13.70270 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646341 -0.727520 0.271006 2 6 0 1.731871 0.739742 0.182185 3 1 0 2.130334 -1.167068 1.144294 4 1 0 2.486337 1.198179 0.822383 5 6 0 1.056483 -1.551050 -0.614322 6 1 0 1.036087 -2.625553 -0.458968 7 1 0 0.587774 -1.185888 -1.525936 8 6 0 0.975836 1.541257 -0.589378 9 1 0 1.125695 2.616681 -0.602317 10 1 0 0.178629 1.156128 -1.221007 11 6 0 -2.577790 -0.668696 0.367524 12 1 0 -3.445095 -1.247802 0.059368 13 1 0 -1.690294 -1.234798 0.637450 14 6 0 -2.597566 0.667085 0.407677 15 1 0 -1.728381 1.241540 0.715808 16 1 0 -3.481838 1.238818 0.134941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472434 0.000000 3 H 1.090909 2.172636 0.000000 4 H 2.172079 1.090522 2.413454 0.000000 5 C 1.345340 2.517598 2.096026 3.415679 0.000000 6 H 2.123158 3.495769 2.427963 4.285559 1.085867 7 H 2.135337 2.816857 3.083824 3.847456 1.088150 8 C 2.517377 1.345112 3.416652 2.095802 3.093459 9 H 3.495346 2.122686 4.286806 2.427605 4.168323 10 H 2.815743 2.134218 3.847212 3.082649 2.909898 11 C 4.225642 4.537755 4.797725 5.416410 3.866589 12 H 5.122324 5.546746 5.680580 6.461184 4.561801 13 H 3.394811 3.977095 3.854695 4.837130 3.035084 14 C 4.469267 4.335913 5.124427 5.128363 4.395074 15 H 3.932404 3.536934 4.568882 4.216289 4.162124 16 H 5.493925 5.237754 6.188986 6.007773 5.379695 6 7 8 9 10 6 H 0.000000 7 H 1.847171 0.000000 8 C 4.169285 2.909476 0.000000 9 H 5.244959 3.949932 1.085892 0.000000 10 H 3.951841 2.396961 1.087574 1.847410 0.000000 11 C 4.191954 3.724711 4.292762 5.044809 3.667596 12 H 4.716764 4.333711 5.267290 6.021975 4.533169 13 H 3.251074 3.142009 4.039781 4.929575 3.558548 14 C 4.979555 4.161581 3.811495 4.322463 3.255615 15 H 4.896610 4.035145 3.017636 3.431358 2.719418 16 H 5.974758 5.019905 4.526252 4.865328 3.904414 11 12 13 14 15 11 C 0.000000 12 H 1.087447 0.000000 13 H 1.086729 1.847613 0.000000 14 C 1.336531 2.122832 2.119693 0.000000 15 H 2.119387 3.094324 2.477871 1.086474 0.000000 16 H 2.123678 2.488040 3.095306 1.087750 1.847166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0657628 1.5861010 1.2398925 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2662709054 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527265563 A.U. after 11 cycles Convg = 0.6981D-08 -V/T = 2.0062 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=4656126. 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= 1.09D+02 7.74D+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= 1.20D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-02 5.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-04 2.51D-03. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-08 5.99D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 8.67D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 1.71D-08. Inverted reduced A of dimension 250 with in-core refinement. Isotropic polarizability for W= 0.000000 59.85 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 0.000007029 -0.000154645 0.000433575 2 6 0.000510304 0.000038725 -0.000018986 3 1 -0.000479857 0.000340911 -0.000644234 4 1 -0.000351838 -0.000268827 -0.000440195 5 6 0.000166953 0.000212276 -0.000582393 6 1 -0.000067158 0.000313196 -0.000170309 7 1 0.000655596 -0.000428967 0.001064688 8 6 -0.000373518 -0.000153282 -0.000235928 9 1 -0.000120652 -0.000328502 -0.000104151 10 1 0.000698556 0.000361237 0.000593147 11 6 -0.000080238 -0.000088138 -0.000080498 12 1 0.000111679 0.000024217 0.000059075 13 1 -0.000303083 0.000185013 -0.000147748 14 6 -0.000466012 0.000143002 0.000168269 15 1 -0.000156335 -0.000014316 -0.000048749 16 1 0.000248574 -0.000181899 0.000154438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064688 RMS 0.000348682 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= -0.0000175125 Current lowest Hessian eigenvalue = 0.0000155522 Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645964 -0.727368 0.270852 2 6 0 1.731566 0.739504 0.182099 3 1 0 2.129156 -1.166261 1.143306 4 1 0 2.485176 1.197325 0.822184 5 6 0 1.056721 -1.551060 -0.614126 6 1 0 1.036026 -2.625234 -0.459969 7 1 0 0.588688 -1.186163 -1.523965 8 6 0 0.976107 1.541189 -0.589462 9 1 0 1.125018 2.616252 -0.602548 10 1 0 0.180723 1.156498 -1.221251 11 6 0 -2.577444 -0.668570 0.367169 12 1 0 -3.444015 -1.248036 0.058308 13 1 0 -1.690292 -1.234236 0.637060 14 6 0 -2.597753 0.667102 0.408193 15 1 0 -1.729309 1.241969 0.716999 16 1 0 -3.481728 1.238344 0.135500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472046 0.000000 3 H 1.089623 2.171161 0.000000 4 H 2.170872 1.089604 2.411723 0.000000 5 C 1.344939 2.517156 2.094457 3.414248 0.000000 6 H 2.123210 3.495353 2.427761 4.284380 1.085377 7 H 2.133001 2.815141 3.080222 3.844749 1.086284 8 C 2.516982 1.344888 3.415010 2.094822 3.093398 9 H 3.494854 2.122676 4.285289 2.427601 4.167888 10 H 2.814650 2.132695 3.844832 3.080227 2.909784 11 C 4.224915 4.537013 4.796058 5.414677 3.866378 12 H 5.120953 5.545474 5.678393 6.458994 4.560769 13 H 3.394352 3.976399 3.853451 4.835421 3.035115 14 C 4.469066 4.335823 5.123015 5.127251 4.395516 15 H 3.933168 3.537831 4.568268 4.216034 4.163517 16 H 5.493229 5.237312 6.187069 6.006427 5.379612 6 7 8 9 10 6 H 0.000000 7 H 1.844756 0.000000 8 C 4.168866 2.908924 0.000000 9 H 5.244180 3.949052 1.085406 0.000000 10 H 3.951278 2.397109 1.086177 1.845364 0.000000 11 C 4.191642 3.724068 4.292540 5.043672 3.668983 12 H 4.715513 4.332449 5.266580 6.020425 4.534069 13 H 3.251332 3.141033 4.039433 4.928372 3.559442 14 C 4.979713 4.161879 3.812062 4.322014 3.257994 15 H 4.897714 4.036194 3.019214 3.431770 2.722562 16 H 5.974272 5.019994 4.526541 4.864715 3.906535 11 12 13 14 15 11 C 0.000000 12 H 1.087255 0.000000 13 H 1.086213 1.846806 0.000000 14 C 1.336456 2.122813 2.119187 0.000000 15 H 2.119404 3.094223 2.477802 1.086291 0.000000 16 H 2.123139 2.487864 3.094262 1.087240 1.846382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0667476 1.5863364 1.2400552 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.3130489282 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527272492 A.U. after 10 cycles Convg = 0.2100D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112924 0.000033267 0.000179475 2 6 0.000279555 -0.000018415 -0.000205616 3 1 -0.000070183 0.000011600 0.000055768 4 1 0.000062655 -0.000004552 -0.000059925 5 6 0.000379039 -0.000027694 -0.000080861 6 1 -0.000005866 0.000001712 0.000012293 7 1 0.000103647 -0.000005043 -0.000051030 8 6 0.000022047 -0.000045958 0.000027706 9 1 0.000024207 -0.000007660 -0.000033819 10 1 -0.000041313 -0.000005132 0.000053983 11 6 -0.000189901 0.000035241 -0.000109053 12 1 -0.000020907 -0.000001394 0.000014703 13 1 0.000001681 0.000008560 -0.000055246 14 6 -0.000358655 0.000022498 0.000195870 15 1 -0.000025457 0.000006441 -0.000006632 16 1 -0.000047625 -0.000003473 0.000062383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379039 RMS 0.000110329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0007638485 Magnitude of analytic gradient = 0.0007643788 Magnitude of difference = 0.0000093059 Angle between gradients (degrees)= 0.6967 Pt 49 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646875 -0.727402 0.270491 2 6 0 1.731363 0.739529 0.182429 3 1 0 2.131516 -1.166245 1.142045 4 1 0 2.483491 1.197557 0.823958 5 6 0 1.057234 -1.551285 -0.613994 6 1 0 1.037854 -2.625522 -0.460426 7 1 0 0.587363 -1.186495 -1.522777 8 6 0 0.976706 1.541128 -0.589960 9 1 0 1.124692 2.616286 -0.602060 10 1 0 0.183001 1.156315 -1.223583 11 6 0 -2.577929 -0.668401 0.366676 12 1 0 -3.444138 -1.248079 0.057242 13 1 0 -1.690451 -1.233831 0.636007 14 6 0 -2.599042 0.667225 0.409075 15 1 0 -1.730919 1.242299 0.718384 16 1 0 -3.483336 1.238237 0.136949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471999 0.000000 3 H 1.089526 2.170935 0.000000 4 H 2.170650 1.089516 2.410939 0.000000 5 C 1.344907 2.517255 2.094281 3.414389 0.000000 6 H 2.123206 3.495395 2.427653 4.284325 1.085331 7 H 2.132872 2.815322 3.079951 3.845279 1.086157 8 C 2.517088 1.344861 3.415157 2.094661 3.093555 9 H 3.494892 2.122661 4.285223 2.427479 4.168134 10 H 2.814884 2.132605 3.845412 3.079997 2.909807 11 C 4.226310 4.537203 4.798741 5.413768 3.867248 12 H 5.122011 5.545455 5.680794 6.458001 4.561233 13 H 3.395263 3.976015 3.855914 4.834125 3.035301 14 C 4.471241 4.336934 5.126113 5.126941 4.397364 15 H 3.935711 3.539410 4.571540 4.215970 4.165711 16 H 5.495511 5.238689 6.190179 6.006386 5.381647 6 7 8 9 10 6 H 0.000000 7 H 1.844540 0.000000 8 C 4.169111 2.908894 0.000000 9 H 5.244440 3.949378 1.085362 0.000000 10 H 3.951641 2.396202 1.086061 1.845153 0.000000 11 C 4.193841 3.722570 4.293321 5.043513 3.671681 12 H 4.717370 4.330503 5.267106 6.020150 4.536271 13 H 3.253093 3.138635 4.039445 4.927600 3.560996 14 C 4.982492 4.161912 3.814152 4.322896 3.262597 15 H 4.900585 4.036865 3.021970 3.433065 2.727952 16 H 5.977177 5.020420 4.529031 4.866116 3.911494 11 12 13 14 15 11 C 0.000000 12 H 1.087241 0.000000 13 H 1.086217 1.846779 0.000000 14 C 1.336466 2.122820 2.119209 0.000000 15 H 2.119410 3.094222 2.477830 1.086286 0.000000 16 H 2.123159 2.487902 3.094288 1.087237 1.846361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0662574 1.5853461 1.2394444 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2956828291 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527272440 A.U. after 8 cycles Convg = 0.7994D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102107 0.000030044 0.000161183 2 6 0.000259874 -0.000012975 -0.000202567 3 1 -0.000043191 -0.000013651 0.000106792 4 1 0.000101421 0.000021134 -0.000027253 5 6 0.000374336 -0.000035801 -0.000056605 6 1 -0.000003226 -0.000025476 0.000031767 7 1 0.000072225 0.000023397 -0.000134182 8 6 0.000040123 -0.000037047 0.000039272 9 1 0.000039434 0.000018275 -0.000028886 10 1 -0.000110341 -0.000035831 0.000013528 11 6 -0.000182668 0.000050862 -0.000102547 12 1 -0.000029773 -0.000003767 0.000012794 13 1 0.000004341 0.000010864 -0.000056022 14 6 -0.000353104 0.000006927 0.000184861 15 1 -0.000017154 0.000008302 -0.000005158 16 1 -0.000050190 -0.000005255 0.000063023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374336 RMS 0.000109786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000930 Magnitude of corrector gradient = 0.0007302224 Magnitude of analytic gradient = 0.0007606173 Magnitude of difference = 0.0001668931 Angle between gradients (degrees)= 12.6417 Pt 49 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646214 -0.727391 0.270745 2 6 0 1.731451 0.739521 0.182239 3 1 0 2.129848 -1.166307 1.143007 4 1 0 2.484603 1.197440 0.822866 5 6 0 1.056820 -1.551136 -0.614085 6 1 0 1.036535 -2.625356 -0.460038 7 1 0 0.588242 -1.186242 -1.523746 8 6 0 0.976290 1.541176 -0.589653 9 1 0 1.124961 2.616296 -0.602387 10 1 0 0.181369 1.156413 -1.222102 11 6 0 -2.577518 -0.668506 0.367002 12 1 0 -3.443989 -1.248057 0.057995 13 1 0 -1.690231 -1.234066 0.636659 14 6 0 -2.598094 0.667134 0.408472 15 1 0 -1.729744 1.242087 0.717404 16 1 0 -3.482208 1.238268 0.136021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472049 0.000000 3 H 1.089674 2.171169 0.000000 4 H 2.170877 1.089647 2.411564 0.000000 5 C 1.344941 2.517214 2.094482 3.414390 0.000000 6 H 2.123211 3.495400 2.427737 4.284450 1.085399 7 H 2.133084 2.815293 3.080343 3.845089 1.086368 8 C 2.517038 1.344893 3.415153 2.094844 3.093457 9 H 3.494897 2.122676 4.285357 2.427576 4.168005 10 H 2.814797 2.132774 3.845171 3.080334 2.909797 11 C 4.225240 4.536948 4.796800 5.414299 3.866521 12 H 5.121184 5.545366 5.679049 6.458613 4.560793 13 H 3.394478 3.976110 3.854087 4.834887 3.034993 14 C 4.469655 4.336055 5.123913 5.127060 4.395991 15 H 3.933884 3.538198 4.569239 4.215902 4.164120 16 H 5.493877 5.237664 6.187986 6.006351 5.380168 6 7 8 9 10 6 H 0.000000 7 H 1.844855 0.000000 8 C 4.168983 2.908938 0.000000 9 H 5.244330 3.949211 1.085425 0.000000 10 H 3.951433 2.396783 1.086247 1.845446 0.000000 11 C 4.192211 3.723576 4.292719 5.043609 3.669747 12 H 4.715974 4.331814 5.266700 6.020351 4.534682 13 H 3.251719 3.140234 4.039324 4.928065 3.559813 14 C 4.980494 4.161875 3.812665 4.322291 3.259383 15 H 4.898549 4.036409 3.020011 3.432147 2.724220 16 H 5.975108 5.020123 4.527312 4.865204 3.908068 11 12 13 14 15 11 C 0.000000 12 H 1.087260 0.000000 13 H 1.086210 1.846812 0.000000 14 C 1.336442 2.122811 2.119162 0.000000 15 H 2.119404 3.094232 2.477785 1.086297 0.000000 16 H 2.123112 2.487842 3.094229 1.087236 1.846389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0665065 1.5860961 1.2399100 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.3067005987 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527272358 A.U. after 8 cycles Convg = 0.5413D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100657 0.000021878 0.000208994 2 6 0.000298342 -0.000006999 -0.000192354 3 1 -0.000086156 0.000024806 0.000027428 4 1 0.000042254 -0.000015928 -0.000078412 5 6 0.000359864 -0.000021403 -0.000123974 6 1 -0.000008594 0.000017481 0.000006817 7 1 0.000127709 -0.000026821 -0.000002980 8 6 -0.000007559 -0.000052368 0.000008326 9 1 0.000019536 -0.000021940 -0.000036942 10 1 -0.000007068 0.000013388 0.000082478 11 6 -0.000189795 0.000019715 -0.000109627 12 1 -0.000017719 0.000001016 0.000016526 13 1 0.000003354 0.000004709 -0.000055138 14 6 -0.000357237 0.000037853 0.000195275 15 1 -0.000027737 0.000004235 -0.000008393 16 1 -0.000048538 0.000000378 0.000061975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359864 RMS 0.000111671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000625 Magnitude of corrector gradient = 0.0007719299 Magnitude of analytic gradient = 0.0007736763 Magnitude of difference = 0.0001099240 Angle between gradients (degrees)= 8.1557 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000446420 Current lowest Hessian eigenvalue = 0.0000185504 Pt 49 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28481 NET REACTION COORDINATE UP TO THIS POINT = 13.98751 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641985 -0.726156 0.278334 2 6 0 1.743151 0.738918 0.173916 3 1 0 2.095389 -1.160706 1.170358 4 1 0 2.515708 1.195730 0.793293 5 6 0 1.072474 -1.552190 -0.617793 6 1 0 1.033727 -2.624752 -0.453188 7 1 0 0.640808 -1.189682 -1.548338 8 6 0 0.976979 1.539123 -0.588678 9 1 0 1.137292 2.612636 -0.619157 10 1 0 0.160270 1.153848 -1.194372 11 6 0 -2.585512 -0.667051 0.362422 12 1 0 -3.454936 -1.248699 0.065444 13 1 0 -1.689140 -1.229995 0.608853 14 6 0 -2.613194 0.668152 0.416647 15 1 0 -1.742005 1.245262 0.713931 16 1 0 -3.506295 1.236862 0.167324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472270 0.000000 3 H 1.090924 2.173831 0.000000 4 H 2.173067 1.090481 2.423146 0.000000 5 C 1.345257 2.515111 2.096926 3.409567 0.000000 6 H 2.123621 3.494397 2.430321 4.283230 1.085811 7 H 2.133997 2.810838 3.083497 3.832580 1.087962 8 C 2.515040 1.344952 3.410883 2.096532 3.092924 9 H 3.493958 2.122934 4.284674 2.429541 4.165331 10 H 2.810473 2.133047 3.833249 3.082313 2.913280 11 C 4.228746 4.555173 4.775698 5.447756 3.889108 12 H 5.128058 5.566192 5.659920 6.492579 4.588722 13 H 3.385186 3.980754 3.826584 4.857870 3.038912 14 C 4.479929 4.363675 5.107206 5.169703 4.425396 15 H 3.940510 3.562908 4.552209 4.258741 4.185752 16 H 5.510948 5.273014 6.175215 6.054589 5.418519 6 7 8 9 10 6 H 0.000000 7 H 1.847475 0.000000 8 C 4.166464 2.912101 0.000000 9 H 5.241040 3.945567 1.085846 0.000000 10 H 3.948430 2.418334 1.087344 1.847568 0.000000 11 C 4.194842 3.785933 4.296875 5.057580 3.643981 12 H 4.723409 4.402601 5.276523 6.038804 4.519854 13 H 3.238407 3.175493 4.026199 4.925702 3.514917 14 C 4.989975 4.230985 3.828656 4.349718 3.243976 15 H 4.903454 4.089573 3.029194 3.455023 2.696039 16 H 5.992403 5.101967 4.556605 4.906547 3.912135 11 12 13 14 15 11 C 0.000000 12 H 1.087386 0.000000 13 H 1.086792 1.847615 0.000000 14 C 1.336590 2.122779 2.119854 0.000000 15 H 2.119435 3.094270 2.478050 1.086463 0.000000 16 H 2.123862 2.488178 3.095543 1.087761 1.847043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0702985 1.5729670 1.2322441 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.0775576669 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527344940 A.U. after 11 cycles Convg = 0.7691D-08 -V/T = 2.0062 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=4656126. 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= 1.08D+02 7.65D+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= 1.17D+01 7.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-04 2.48D-03. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-08 5.86D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.68D-08. Inverted reduced A of dimension 250 with in-core refinement. Isotropic polarizability for W= 0.000000 59.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028984 -0.000175577 0.000321971 2 6 0.000396433 0.000021378 0.000027971 3 1 -0.000406842 0.000307810 -0.000625154 4 1 -0.000309268 -0.000222528 -0.000343168 5 6 0.000178100 0.000211048 -0.000454451 6 1 -0.000038809 0.000257739 -0.000160738 7 1 0.000525385 -0.000378007 0.000977985 8 6 -0.000246721 -0.000107418 -0.000219843 9 1 -0.000108351 -0.000276374 -0.000074086 10 1 0.000588852 0.000285303 0.000440377 11 6 -0.000034450 0.000001300 -0.000086592 12 1 0.000084305 0.000006706 0.000040242 13 1 -0.000315053 0.000209552 -0.000140246 14 6 -0.000477514 0.000061917 0.000178809 15 1 -0.000126779 0.000001872 -0.000031071 16 1 0.000261727 -0.000204723 0.000147997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977985 RMS 0.000302407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642056 -0.726064 0.277984 2 6 0 1.742685 0.738760 0.174181 3 1 0 2.095603 -1.160095 1.168731 4 1 0 2.513528 1.195161 0.794658 5 6 0 1.072750 -1.552342 -0.617446 6 1 0 1.034647 -2.624711 -0.454152 7 1 0 0.640493 -1.190174 -1.545921 8 6 0 0.977793 1.539105 -0.589234 9 1 0 1.136861 2.612404 -0.619063 10 1 0 0.163640 1.154091 -1.196547 11 6 0 -2.585528 -0.666829 0.361899 12 1 0 -3.454481 -1.248925 0.064930 13 1 0 -1.689112 -1.229160 0.607190 14 6 0 -2.613881 0.668161 0.417487 15 1 0 -1.743149 1.245748 0.714709 16 1 0 -3.507075 1.236218 0.169342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471942 0.000000 3 H 1.089733 2.172403 0.000000 4 H 2.171985 1.089721 2.421120 0.000000 5 C 1.344857 2.514883 2.095356 3.408614 0.000000 6 H 2.123636 3.494146 2.429913 4.282293 1.085399 7 H 2.131938 2.809691 3.080193 3.830978 1.086314 8 C 2.514818 1.344773 3.409637 2.095695 3.093034 9 H 3.493607 2.122923 4.283357 2.429485 4.165240 10 H 2.809794 2.131848 3.831773 3.080350 2.913181 11 C 4.228832 4.554596 4.775696 5.445609 3.889248 12 H 5.127716 5.565371 5.659479 6.490238 4.588411 13 H 3.384991 3.979627 3.826769 4.855374 3.038431 14 C 4.480661 4.363925 5.107458 5.168202 4.426394 15 H 3.941876 3.563740 4.553046 4.257729 4.187270 16 H 5.511434 5.273278 6.175038 6.053129 5.419400 6 7 8 9 10 6 H 0.000000 7 H 1.845322 0.000000 8 C 4.166395 2.911698 0.000000 9 H 5.240708 3.945256 1.085432 0.000000 10 H 3.948310 2.417650 1.086236 1.845894 0.000000 11 C 4.195820 3.784293 4.297447 5.056861 3.647250 12 H 4.723823 4.400807 5.276940 6.038057 4.522899 13 H 3.239270 3.172454 4.025805 4.924168 3.516539 14 C 4.991444 4.230759 3.830425 4.350010 3.248978 15 H 4.905388 4.089732 3.031476 3.455598 2.701323 16 H 5.993559 5.102139 4.558642 4.907302 3.917467 11 12 13 14 15 11 C 0.000000 12 H 1.087247 0.000000 13 H 1.086253 1.846880 0.000000 14 C 1.336447 2.122763 2.119200 0.000000 15 H 2.119440 3.094230 2.477831 1.086334 0.000000 16 H 2.123185 2.487891 3.094315 1.087226 1.846334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0707080 1.5727057 1.2320901 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.1094478145 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527350811 A.U. after 10 cycles Convg = 0.2255D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057457 0.000024810 0.000127464 2 6 0.000203237 -0.000014314 -0.000140947 3 1 -0.000049123 0.000010378 0.000037341 4 1 0.000038763 -0.000003958 -0.000039717 5 6 0.000324056 -0.000034562 -0.000054150 6 1 0.000002464 0.000001022 0.000007349 7 1 0.000078780 -0.000007324 -0.000031473 8 6 0.000056491 -0.000041846 -0.000017415 9 1 0.000017987 -0.000007232 -0.000026073 10 1 -0.000017064 -0.000003348 0.000032539 11 6 -0.000166139 0.000042080 -0.000120634 12 1 -0.000016885 -0.000001550 0.000009653 13 1 0.000001318 0.000010780 -0.000054340 14 6 -0.000345903 0.000023058 0.000210246 15 1 -0.000026250 0.000007150 -0.000001768 16 1 -0.000044275 -0.000005145 0.000061925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345903 RMS 0.000094757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000011 Magnitude of corrector gradient = 0.0006567005 Magnitude of analytic gradient = 0.0006564983 Magnitude of difference = 0.0000063022 Angle between gradients (degrees)= 0.5497 Pt 50 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643552 -0.726158 0.277342 2 6 0 1.742202 0.738844 0.174844 3 1 0 2.099860 -1.160247 1.166443 4 1 0 2.510540 1.195675 0.797876 5 6 0 1.073212 -1.552678 -0.617143 6 1 0 1.037403 -2.625193 -0.454739 7 1 0 0.637525 -1.190654 -1.543821 8 6 0 0.978667 1.539019 -0.590063 9 1 0 1.136252 2.612519 -0.618140 10 1 0 0.167224 1.153767 -1.200550 11 6 0 -2.586225 -0.666576 0.361267 12 1 0 -3.454846 -1.248894 0.063814 13 1 0 -1.689374 -1.228632 0.605632 14 6 0 -2.615473 0.668335 0.418607 15 1 0 -1.745005 1.246120 0.716209 16 1 0 -3.509087 1.236139 0.171407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471893 0.000000 3 H 1.089565 2.172035 0.000000 4 H 2.171650 1.089590 2.419683 0.000000 5 C 1.344815 2.515127 2.095039 3.409051 0.000000 6 H 2.123604 3.494261 2.429632 4.282313 1.085332 7 H 2.131779 2.810175 3.079753 3.832270 1.086102 8 C 2.515053 1.344748 3.410048 2.095446 3.093261 9 H 3.493709 2.122889 4.283345 2.429242 4.165674 10 H 2.810307 2.131766 3.833067 3.080031 2.913078 11 C 4.231029 4.554694 4.780315 5.443860 3.890236 12 H 5.129572 5.565316 5.663781 6.488497 4.589040 13 H 3.386539 3.978977 3.831120 4.853195 3.038431 14 C 4.483733 4.365058 5.112469 5.167005 4.428552 15 H 3.945225 3.565251 4.558103 4.256627 4.189683 16 H 5.514664 5.274785 6.180053 6.052273 5.421879 6 7 8 9 10 6 H 0.000000 7 H 1.844967 0.000000 8 C 4.166824 2.911554 0.000000 9 H 5.241192 3.945851 1.085368 0.000000 10 H 3.948922 2.415643 1.086072 1.845582 0.000000 11 C 4.199134 3.781082 4.298619 5.056534 3.651630 12 H 4.726880 4.397201 5.277883 6.037694 4.526675 13 H 3.241926 3.167973 4.025919 4.923030 3.519244 14 C 4.995355 4.229535 3.833190 4.350877 3.255875 15 H 4.909173 4.089261 3.034884 3.456757 2.709080 16 H 5.997709 5.101542 4.561963 4.908867 3.924833 11 12 13 14 15 11 C 0.000000 12 H 1.087233 0.000000 13 H 1.086261 1.846854 0.000000 14 C 1.336462 2.122780 2.119227 0.000000 15 H 2.119444 3.094232 2.477846 1.086332 0.000000 16 H 2.123216 2.487953 3.094351 1.087223 1.846319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0698951 1.5714427 1.2312980 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.0863623834 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527350752 A.U. after 8 cycles Convg = 0.9683D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055701 0.000036351 0.000097312 2 6 0.000173794 -0.000015258 -0.000155155 3 1 -0.000007569 -0.000029914 0.000127895 4 1 0.000098010 0.000031730 0.000003625 5 6 0.000328575 -0.000051862 -0.000006537 6 1 0.000005132 -0.000038254 0.000035217 7 1 0.000031276 0.000041645 -0.000169503 8 6 0.000083464 -0.000034073 0.000012307 9 1 0.000038862 0.000030786 -0.000021050 10 1 -0.000115042 -0.000047264 -0.000022514 11 6 -0.000157913 0.000064203 -0.000110707 12 1 -0.000026661 -0.000003743 0.000007754 13 1 0.000003437 0.000013760 -0.000055543 14 6 -0.000334044 0.000000662 0.000193654 15 1 -0.000018438 0.000008935 -0.000000115 16 1 -0.000047182 -0.000007704 0.000063361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334044 RMS 0.000098906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003109 Magnitude of corrector gradient = 0.0006132008 Magnitude of analytic gradient = 0.0006852412 Magnitude of difference = 0.0002598264 Angle between gradients (degrees)= 22.2042 Pt 50 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642415 -0.726108 0.277819 2 6 0 1.742472 0.738806 0.174420 3 1 0 2.096721 -1.160232 1.168252 4 1 0 2.512664 1.195386 0.795691 5 6 0 1.072739 -1.552423 -0.617375 6 1 0 1.035246 -2.624867 -0.454185 7 1 0 0.639576 -1.190251 -1.545595 8 6 0 0.977971 1.539096 -0.589473 9 1 0 1.136723 2.612490 -0.618773 10 1 0 0.164449 1.153974 -1.197742 11 6 0 -2.585608 -0.666764 0.361771 12 1 0 -3.454545 -1.248911 0.064823 13 1 0 -1.689063 -1.229012 0.606753 14 6 0 -2.614120 0.668184 0.417699 15 1 0 -1.743403 1.245825 0.714886 16 1 0 -3.507453 1.236153 0.169883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471964 0.000000 3 H 1.089830 2.172451 0.000000 4 H 2.172018 1.089788 2.420898 0.000000 5 C 1.344878 2.514997 2.095427 3.408899 0.000000 6 H 2.123621 3.494225 2.429853 4.282439 1.085437 7 H 2.132124 2.809999 3.080444 3.831624 1.086458 8 C 2.514921 1.344788 3.409922 2.095733 3.093097 9 H 3.493686 2.122917 4.283513 2.429425 4.165405 10 H 2.810048 2.131982 3.832382 3.080520 2.913142 11 C 4.229273 4.554449 4.776833 5.445022 3.889296 12 H 5.128127 5.565251 5.660563 6.489710 4.588444 13 H 3.385241 3.979278 3.827816 4.854679 3.038196 14 C 4.481262 4.363950 5.108665 5.167662 4.426669 15 H 3.942500 3.563775 4.554251 4.257132 4.187573 16 H 5.512101 5.273432 6.176258 6.052694 5.419787 6 7 8 9 10 6 H 0.000000 7 H 1.845495 0.000000 8 C 4.166553 2.911704 0.000000 9 H 5.240925 3.945504 1.085466 0.000000 10 H 3.948519 2.417051 1.086338 1.846021 0.000000 11 C 4.196491 3.783371 4.297649 5.056751 3.648285 12 H 4.724495 4.399853 5.277148 6.038002 4.523831 13 H 3.239732 3.171224 4.025723 4.923832 3.517148 14 C 4.992218 4.230229 3.830927 4.350107 3.250552 15 H 4.906106 4.089356 3.032035 3.455655 2.703051 16 H 5.994418 5.101779 4.559323 4.907612 3.919186 11 12 13 14 15 11 C 0.000000 12 H 1.087255 0.000000 13 H 1.086246 1.846892 0.000000 14 C 1.336423 2.122755 2.119156 0.000000 15 H 2.119433 3.094236 2.477793 1.086341 0.000000 16 H 2.123137 2.487847 3.094258 1.087219 1.846346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0703817 1.5725167 1.2319730 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.1024776616 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527350457 A.U. after 9 cycles Convg = 0.2592D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049224 0.000008917 0.000167606 2 6 0.000230962 -0.000005510 -0.000127259 3 1 -0.000078620 0.000035525 -0.000017750 4 1 0.000006468 -0.000023521 -0.000068684 5 6 0.000307066 -0.000018494 -0.000110810 6 1 -0.000002015 0.000026254 -0.000005940 7 1 0.000117236 -0.000041736 0.000055233 8 6 0.000019757 -0.000050423 -0.000038038 9 1 0.000008103 -0.000030623 -0.000030616 10 1 0.000035352 0.000023363 0.000072342 11 6 -0.000167099 0.000015575 -0.000123010 12 1 -0.000011807 0.000001269 0.000012125 13 1 0.000004388 0.000004107 -0.000053711 14 6 -0.000344992 0.000049158 0.000212074 15 1 -0.000029494 0.000004738 -0.000004227 16 1 -0.000046080 0.000001400 0.000060666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344992 RMS 0.000099204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002014 Magnitude of corrector gradient = 0.0006731813 Magnitude of analytic gradient = 0.0006873070 Magnitude of difference = 0.0001822105 Angle between gradients (degrees)= 15.3478 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000835098 Current lowest Hessian eigenvalue = 0.0000287386 Pt 50 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28253 NET REACTION COORDINATE UP TO THIS POINT = 14.27004 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640148 -0.724960 0.284324 2 6 0 1.752851 0.738176 0.167419 3 1 0 2.067863 -1.154367 1.191260 4 1 0 2.537208 1.194004 0.772248 5 6 0 1.089261 -1.554072 -0.620382 6 1 0 1.036927 -2.624897 -0.448982 7 1 0 0.688123 -1.194777 -1.565359 8 6 0 0.980617 1.536760 -0.590419 9 1 0 1.147838 2.608653 -0.634505 10 1 0 0.151503 1.150899 -1.178032 11 6 0 -2.594255 -0.664637 0.355513 12 1 0 -3.465406 -1.249695 0.070559 13 1 0 -1.687609 -1.223161 0.573722 14 6 0 -2.632004 0.669510 0.428544 15 1 0 -1.759087 1.250118 0.713933 16 1 0 -3.535378 1.233942 0.207488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472120 0.000000 3 H 1.090809 2.174673 0.000000 4 H 2.173755 1.090327 2.431194 0.000000 5 C 1.345137 2.513043 2.097492 3.404099 0.000000 6 H 2.123999 3.493245 2.432218 4.280918 1.085718 7 H 2.132699 2.805793 3.082899 3.819659 1.087652 8 C 2.513073 1.344768 3.405679 2.096978 3.092887 9 H 3.492792 2.123159 4.282544 2.431159 4.163161 10 H 2.805958 2.131876 3.821026 3.081726 2.916717 11 C 4.235431 4.571716 4.761686 5.473584 3.913024 12 H 5.136898 5.584910 5.646426 6.518851 4.616821 13 H 3.377265 3.981041 3.806528 4.871466 3.040788 14 C 4.496291 4.393160 5.098727 5.207109 4.460087 15 H 3.954782 3.590887 4.544771 4.297057 4.213902 16 H 5.534372 5.311568 6.169939 6.098922 5.463120 6 7 8 9 10 6 H 0.000000 7 H 1.847487 0.000000 8 C 4.164441 2.915023 0.000000 9 H 5.238012 3.942576 1.085753 0.000000 10 H 3.946154 2.437249 1.087018 1.847472 0.000000 11 C 4.204203 3.839896 4.303562 5.069302 3.631407 12 H 4.736255 4.464420 5.288511 6.055245 4.517064 13 H 3.230153 3.196964 4.011461 4.917558 3.476656 14 C 5.008416 4.298193 3.852459 4.379219 3.249729 15 H 4.917908 4.142647 3.047864 3.480534 2.690675 16 H 6.018935 5.184557 4.595929 4.952908 3.939499 11 12 13 14 15 11 C 0.000000 12 H 1.087381 0.000000 13 H 1.087001 1.847821 0.000000 14 C 1.336677 2.122748 2.120180 0.000000 15 H 2.119495 3.094273 2.478282 1.086526 0.000000 16 H 2.124200 2.488393 3.096084 1.087904 1.847149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730722 1.5576166 1.2232387 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.8417437459 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527408589 A.U. after 11 cycles Convg = 0.3740D-08 -V/T = 2.0062 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=4656126. 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= 1.07D+02 7.57D+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= 1.14D+01 7.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-04 2.46D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-08 5.77D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 1.69D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060304 -0.000178878 0.000201396 2 6 0.000263995 0.000001799 0.000067340 3 1 -0.000303666 0.000245246 -0.000538313 4 1 -0.000217911 -0.000148840 -0.000212567 5 6 0.000166615 0.000184677 -0.000317042 6 1 -0.000014011 0.000182114 -0.000128326 7 1 0.000381643 -0.000297445 0.000800340 8 6 -0.000123259 -0.000059511 -0.000199349 9 1 -0.000079226 -0.000201679 -0.000043482 10 1 0.000404774 0.000188179 0.000268237 11 6 0.000033382 0.000071861 -0.000076516 12 1 0.000091838 0.000000330 0.000035916 13 1 -0.000405875 0.000278368 -0.000147185 14 6 -0.000484260 -0.000001447 0.000160891 15 1 -0.000131622 0.000007601 -0.000028380 16 1 0.000357279 -0.000272376 0.000157038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800340 RMS 0.000248479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640656 -0.724968 0.283774 2 6 0 1.752019 0.738136 0.168132 3 1 0 2.069717 -1.154140 1.189003 4 1 0 2.533843 1.193928 0.775345 5 6 0 1.089385 -1.554322 -0.619962 6 1 0 1.038651 -2.625128 -0.449857 7 1 0 0.686264 -1.195336 -1.562711 8 6 0 0.981555 1.536742 -0.591309 9 1 0 1.147286 2.608621 -0.633900 10 1 0 0.155529 1.150913 -1.181953 11 6 0 -2.594374 -0.664305 0.354901 12 1 0 -3.465279 -1.249860 0.070745 13 1 0 -1.687596 -1.222057 0.571084 14 6 0 -2.632640 0.669498 0.429467 15 1 0 -1.759951 1.250616 0.714008 16 1 0 -3.536203 1.233126 0.210535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471886 0.000000 3 H 1.089826 2.173434 0.000000 4 H 2.172921 1.089818 2.428980 0.000000 5 C 1.344792 2.513073 2.096079 3.403853 0.000000 6 H 2.123966 3.493186 2.431618 4.280410 1.085420 7 H 2.131107 2.805345 3.080189 3.819507 1.086349 8 C 2.513069 1.344670 3.405062 2.096393 3.093077 9 H 3.492614 2.123128 4.281614 2.431022 4.163369 10 H 2.805867 2.131173 3.820840 3.080462 2.916542 11 C 4.236061 4.570871 4.763340 5.470687 3.913127 12 H 5.137262 5.584068 5.647640 6.515982 4.616788 13 H 3.377411 3.979407 3.808390 4.868187 3.039838 14 C 4.497423 4.392976 5.100461 5.204537 4.460958 15 H 3.956281 3.590899 4.546958 4.294607 4.214958 16 H 5.535284 5.311507 6.171125 6.096393 5.464033 6 7 8 9 10 6 H 0.000000 7 H 1.845787 0.000000 8 C 4.164665 2.914629 0.000000 9 H 5.238111 3.942755 1.085452 0.000000 10 H 3.946436 2.435475 1.086298 1.846309 0.000000 11 C 4.206106 3.836901 4.304322 5.068510 3.635781 12 H 4.737908 4.461665 5.289404 6.054762 4.521417 13 H 3.231618 3.192022 4.010797 4.915550 3.478682 14 C 5.010603 4.296684 3.854413 4.379359 3.256120 15 H 4.920178 4.141267 3.049849 3.480382 2.696975 16 H 6.020925 5.183730 4.598399 4.953799 3.946475 11 12 13 14 15 11 C 0.000000 12 H 1.087241 0.000000 13 H 1.086309 1.846962 0.000000 14 C 1.336434 2.122712 2.119231 0.000000 15 H 2.119468 3.094238 2.477856 1.086391 0.000000 16 H 2.123236 2.487929 3.094393 1.087214 1.846311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0729491 1.5572983 1.2230481 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.8650518140 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527413184 A.U. after 10 cycles Convg = 0.2216D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001875 0.000013863 0.000078241 2 6 0.000126964 -0.000006845 -0.000074981 3 1 -0.000027491 0.000008599 0.000018898 4 1 0.000015711 -0.000002623 -0.000020886 5 6 0.000262834 -0.000038087 -0.000031880 6 1 0.000009972 0.000000590 0.000003145 7 1 0.000053684 -0.000009124 -0.000012798 8 6 0.000071163 -0.000040507 -0.000053898 9 1 0.000010849 -0.000006980 -0.000017952 10 1 0.000003214 -0.000002207 0.000013679 11 6 -0.000143914 0.000047846 -0.000121462 12 1 -0.000013368 -0.000000894 0.000006798 13 1 -0.000001470 0.000012918 -0.000051842 14 6 -0.000308757 0.000023368 0.000205361 15 1 -0.000024679 0.000006938 0.000000306 16 1 -0.000036587 -0.000006855 0.000059271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308757 RMS 0.000078993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000151 Magnitude of corrector gradient = 0.0005475494 Magnitude of analytic gradient = 0.0005472780 Magnitude of difference = 0.0000145587 Angle between gradients (degrees)= 1.5236 Pt 51 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642433 -0.725124 0.282968 2 6 0 1.751248 0.738264 0.169010 3 1 0 2.075164 -1.154506 1.186119 4 1 0 2.530143 1.194695 0.779293 5 6 0 1.089574 -1.554678 -0.619548 6 1 0 1.041674 -2.625710 -0.450443 7 1 0 0.681989 -1.195772 -1.560143 8 6 0 0.982252 1.536597 -0.592193 9 1 0 1.146222 2.608769 -0.632627 10 1 0 0.159281 1.150401 -1.186602 11 6 0 -2.595046 -0.663999 0.354375 12 1 0 -3.465549 -1.249591 0.069159 13 1 0 -1.688242 -1.221661 0.570519 14 6 0 -2.633807 0.669716 0.430368 15 1 0 -1.761440 1.250833 0.715848 16 1 0 -3.537375 1.233276 0.211498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471847 0.000000 3 H 1.089636 2.173019 0.000000 4 H 2.172573 1.089703 2.427191 0.000000 5 C 1.344748 2.513409 2.095700 3.404563 0.000000 6 H 2.123918 3.493357 2.431230 4.280570 1.085357 7 H 2.130966 2.806026 3.079706 3.821382 1.086120 8 C 2.513389 1.344663 3.405713 2.096148 3.093258 9 H 3.492761 2.123079 4.281706 2.430713 4.163853 10 H 2.806594 2.131173 3.822697 3.080210 2.916239 11 C 4.238521 4.570664 4.768989 5.468351 3.913855 12 H 5.139286 5.583593 5.652976 6.513613 4.616984 13 H 3.379738 3.979021 3.814014 4.865916 3.040300 14 C 4.500392 4.393371 5.106207 5.202281 4.462490 15 H 3.959563 3.591759 4.552619 4.292419 4.216925 16 H 5.538127 5.311909 6.176730 6.094150 5.465527 6 7 8 9 10 6 H 0.000000 7 H 1.845407 0.000000 8 C 4.165143 2.914262 0.000000 9 H 5.238691 3.943390 1.085391 0.000000 10 H 3.947095 2.432547 1.086163 1.846017 0.000000 11 C 4.209723 3.832378 4.305307 5.067768 3.640463 12 H 4.741176 4.456411 5.289911 6.053749 4.525073 13 H 3.235144 3.187222 4.011412 4.914666 3.482455 14 C 5.014461 4.293796 3.856552 4.379327 3.262972 15 H 4.923949 4.139609 3.052945 3.480930 2.705285 16 H 6.024752 5.180929 4.600538 4.953848 3.953077 11 12 13 14 15 11 C 0.000000 12 H 1.087217 0.000000 13 H 1.086277 1.846879 0.000000 14 C 1.336441 2.122736 2.119208 0.000000 15 H 2.119469 3.094240 2.477844 1.086380 0.000000 16 H 2.123218 2.487981 3.094335 1.087171 1.846246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0720359 1.5562973 1.2224153 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.8455972511 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527413059 A.U. after 10 cycles Convg = 0.2095D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005057 0.000038302 0.000053118 2 6 0.000103713 -0.000006796 -0.000102607 3 1 0.000014718 -0.000033569 0.000122306 4 1 0.000066935 0.000026757 0.000010757 5 6 0.000270624 -0.000063285 0.000017112 6 1 0.000011818 -0.000034566 0.000030405 7 1 0.000007495 0.000042179 -0.000162009 8 6 0.000090396 -0.000040186 -0.000017326 9 1 0.000029210 0.000028163 -0.000015730 10 1 -0.000077971 -0.000039490 -0.000027673 11 6 -0.000145419 0.000074042 -0.000111738 12 1 -0.000030536 -0.000003311 0.000002758 13 1 0.000024264 0.000000833 -0.000048109 14 6 -0.000285901 -0.000003632 0.000188544 15 1 -0.000010569 0.000008958 0.000004413 16 1 -0.000063720 0.000005602 0.000055778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285901 RMS 0.000084558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003778 Magnitude of corrector gradient = 0.0005054792 Magnitude of analytic gradient = 0.0005858372 Magnitude of difference = 0.0002552084 Angle between gradients (degrees)= 25.7192 Pt 51 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640977 -0.725017 0.283607 2 6 0 1.751747 0.738189 0.168379 3 1 0 2.070891 -1.154321 1.188499 4 1 0 2.532946 1.194177 0.776340 5 6 0 1.089236 -1.554369 -0.619891 6 1 0 1.039110 -2.625254 -0.449878 7 1 0 0.685119 -1.195353 -1.562376 8 6 0 0.981607 1.536730 -0.591478 9 1 0 1.147018 2.608710 -0.633551 10 1 0 0.156191 1.150782 -1.183034 11 6 0 -2.594366 -0.664263 0.354861 12 1 0 -3.465332 -1.249799 0.070785 13 1 0 -1.687523 -1.222012 0.570875 14 6 0 -2.632618 0.669511 0.429513 15 1 0 -1.759877 1.250616 0.713973 16 1 0 -3.536261 1.233126 0.210775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471911 0.000000 3 H 1.089934 2.173498 0.000000 4 H 2.172947 1.089868 2.428747 0.000000 5 C 1.344824 2.513189 2.096177 3.404154 0.000000 6 H 2.123946 3.493257 2.431563 4.280562 1.085454 7 H 2.131322 2.805672 3.080481 3.820198 1.086500 8 C 2.513174 1.344681 3.405380 2.096407 3.093103 9 H 3.492695 2.123120 4.281800 2.430945 4.163503 10 H 2.806109 2.131279 3.821484 3.080583 2.916427 11 C 4.236379 4.570597 4.764424 5.469989 3.912973 12 H 5.137614 5.583864 5.648731 6.515379 4.616696 13 H 3.377639 3.979067 3.809425 4.867499 3.039536 14 C 4.497734 4.392672 5.101512 5.203712 4.460840 15 H 3.956533 3.590510 4.547932 4.293647 4.214805 16 H 5.535651 5.311289 6.172196 6.095626 5.464006 6 7 8 9 10 6 H 0.000000 7 H 1.845963 0.000000 8 C 4.164789 2.914588 0.000000 9 H 5.238298 3.942964 1.085483 0.000000 10 H 3.946582 2.434751 1.086373 1.846409 0.000000 11 C 4.206571 3.835737 4.304360 5.068261 3.636630 12 H 4.738455 4.460540 5.289480 6.054581 4.522199 13 H 3.231958 3.190753 4.010733 4.915252 3.479314 14 C 5.011027 4.295663 3.854493 4.379069 3.257205 15 H 4.920493 4.140354 3.049885 3.479983 2.698133 16 H 6.021427 5.182820 4.598578 4.953607 3.947618 11 12 13 14 15 11 C 0.000000 12 H 1.087259 0.000000 13 H 1.086328 1.847015 0.000000 14 C 1.336409 2.122699 2.119209 0.000000 15 H 2.119457 3.094243 2.477821 1.086406 0.000000 16 H 2.123209 2.487880 3.094383 1.087235 1.846362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0726898 1.5573032 1.2230494 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.8616166638 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527412720 A.U. after 9 cycles Convg = 0.3952D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005540 -0.000005234 0.000112636 2 6 0.000152043 -0.000005503 -0.000061830 3 1 -0.000059645 0.000036137 -0.000044378 4 1 -0.000008596 -0.000018737 -0.000042811 5 6 0.000252129 -0.000016985 -0.000081616 6 1 0.000005756 0.000023323 -0.000011659 7 1 0.000092219 -0.000043367 0.000080174 8 6 0.000044545 -0.000042611 -0.000070447 9 1 0.000001694 -0.000028655 -0.000021130 10 1 0.000041846 0.000018580 0.000042996 11 6 -0.000138239 0.000010251 -0.000125121 12 1 -0.000001765 0.000002635 0.000011277 13 1 -0.000014258 0.000014805 -0.000054560 14 6 -0.000317208 0.000060371 0.000209445 15 1 -0.000033782 0.000003982 -0.000004256 16 1 -0.000022280 -0.000008992 0.000061278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317208 RMS 0.000084518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002364 Magnitude of corrector gradient = 0.0005648820 Magnitude of analytic gradient = 0.0005855560 Magnitude of difference = 0.0001896688 Angle between gradients (degrees)= 18.8679 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000812165 Current lowest Hessian eigenvalue = 0.0000310963 Pt 51 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28071 NET REACTION COORDINATE UP TO THIS POINT = 14.55076 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641594 -0.724142 0.288586 2 6 0 1.760012 0.737726 0.163438 3 1 0 2.050979 -1.148874 1.205787 4 1 0 2.548798 1.194064 0.761673 5 6 0 1.106267 -1.556742 -0.622051 6 1 0 1.046642 -2.626346 -0.446297 7 1 0 0.726565 -1.200943 -1.576636 8 6 0 0.985875 1.533971 -0.594659 9 1 0 1.155875 2.604909 -0.647183 10 1 0 0.151994 1.146553 -1.173784 11 6 0 -2.603858 -0.661253 0.346974 12 1 0 -3.476546 -1.250175 0.074965 13 1 0 -1.686462 -1.214394 0.532877 14 6 0 -2.652540 0.671201 0.442824 15 1 0 -1.777984 1.255718 0.715223 16 1 0 -3.566724 1.230388 0.254346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471987 0.000000 3 H 1.090527 2.174951 0.000000 4 H 2.174016 1.090097 2.436066 0.000000 5 C 1.345012 2.511764 2.097577 3.400371 0.000000 6 H 2.124241 3.492514 2.433310 4.279158 1.085586 7 H 2.131589 2.802554 3.081990 3.811074 1.087197 8 C 2.511805 1.344621 3.402015 2.097118 3.093178 9 H 3.492015 2.123314 4.280840 2.432200 4.162022 10 H 2.803022 2.130968 3.812805 3.081058 2.919392 11 C 4.246319 4.586305 4.758449 5.492180 3.937758 12 H 5.149534 5.601885 5.642921 6.538398 4.645642 13 H 3.372830 3.978121 3.798100 4.877545 3.041447 14 C 4.517782 4.421888 5.100772 5.237267 4.497368 15 H 3.974340 3.618038 4.547930 4.327470 4.244659 16 H 5.563087 5.350243 6.174521 6.136637 5.511171 6 7 8 9 10 6 H 0.000000 7 H 1.847130 0.000000 8 C 4.163405 2.917409 0.000000 9 H 5.236250 3.941154 1.085618 0.000000 10 H 3.945174 2.450134 1.086663 1.847129 0.000000 11 C 4.221021 3.883717 4.311828 5.078558 3.629819 12 H 4.756553 4.516232 5.302176 6.069802 4.524376 13 H 3.228351 3.205141 3.995777 4.904946 3.444806 14 C 5.034710 4.359070 3.880567 4.408102 3.271817 15 H 4.939439 4.190533 3.071177 3.504853 2.702791 16 H 6.053796 5.262718 4.641027 5.000500 3.984400 11 12 13 14 15 11 C 0.000000 12 H 1.087383 0.000000 13 H 1.087263 1.848071 0.000000 14 C 1.336785 2.122733 2.120586 0.000000 15 H 2.119541 3.094276 2.478524 1.086604 0.000000 16 H 2.124617 2.488675 3.096760 1.088093 1.847334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0736904 1.5409797 1.2134545 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5721301522 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527459722 A.U. after 11 cycles Convg = 0.3447D-08 -V/T = 2.0062 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=4656126. 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= 1.06D+02 7.52D+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= 1.12D+01 7.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-02 5.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-04 2.44D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-08 5.73D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 1.70D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 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 0.000057486 -0.000154903 0.000085507 2 6 0.000134896 -0.000011259 0.000053130 3 1 -0.000184372 0.000152001 -0.000363141 4 1 -0.000096181 -0.000063439 -0.000084768 5 6 0.000173575 0.000138988 -0.000165169 6 1 0.000003030 0.000089843 -0.000074621 7 1 0.000230883 -0.000181935 0.000516906 8 6 -0.000023121 -0.000032613 -0.000139027 9 1 -0.000038529 -0.000108534 -0.000019378 10 1 0.000187868 0.000082064 0.000104773 11 6 0.000108771 0.000159887 -0.000053420 12 1 0.000103475 -0.000005851 0.000032839 13 1 -0.000523066 0.000359330 -0.000146167 14 6 -0.000478466 -0.000080286 0.000120764 15 1 -0.000139470 0.000012470 -0.000027691 16 1 0.000483220 -0.000355762 0.000159463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523066 RMS 0.000200453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642297 -0.724248 0.287991 2 6 0 1.758900 0.737776 0.164378 3 1 0 2.053770 -1.149044 1.203459 4 1 0 2.544995 1.194449 0.765485 5 6 0 1.106208 -1.556999 -0.621683 6 1 0 1.048610 -2.626730 -0.446994 7 1 0 0.723766 -1.201345 -1.574293 8 6 0 0.986447 1.533885 -0.595532 9 1 0 1.154975 2.604981 -0.646216 10 1 0 0.155538 1.146258 -1.178194 11 6 0 -2.603917 -0.660822 0.346431 12 1 0 -3.476523 -1.250176 0.075681 13 1 0 -1.686659 -1.213172 0.530162 14 6 0 -2.652615 0.671172 0.443517 15 1 0 -1.778137 1.256126 0.714632 16 1 0 -3.566734 1.229518 0.257381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471867 0.000000 3 H 1.089881 2.174104 0.000000 4 H 2.173537 1.089874 2.434149 0.000000 5 C 1.344758 2.511950 2.096532 3.400707 0.000000 6 H 2.124171 3.492591 2.432673 4.279098 1.085430 7 H 2.130593 2.802618 3.080187 3.811990 1.086378 8 C 2.511955 1.344595 3.402007 2.096820 3.093314 9 H 3.491991 2.123262 4.280402 2.432007 4.162339 10 H 2.803382 2.130757 3.813655 3.080538 2.919088 11 C 4.247090 4.585127 4.760978 5.488982 3.937691 12 H 5.150145 5.600845 5.645020 6.535342 4.645630 13 H 3.373373 3.976414 3.801085 4.874311 3.040571 14 C 4.518590 4.420839 5.103015 5.233797 4.497572 15 H 3.975334 3.616918 4.550528 4.323871 4.244863 16 H 5.563465 5.349096 6.175976 6.132913 5.511244 6 7 8 9 10 6 H 0.000000 7 H 1.846090 0.000000 8 C 4.163730 2.916926 0.000000 9 H 5.236584 3.941496 1.085458 0.000000 10 H 3.945589 2.447656 1.086351 1.846551 0.000000 11 C 4.223183 3.880055 4.312162 5.077409 3.633815 12 H 4.758668 4.513006 5.302793 6.069113 4.528461 13 H 3.230275 3.199847 3.994872 4.902758 3.446604 14 C 5.036689 4.356355 3.881580 4.407366 3.277404 15 H 4.941300 4.187823 3.071905 3.503493 2.708128 16 H 6.055426 5.260467 4.642365 5.000292 3.990377 11 12 13 14 15 11 C 0.000000 12 H 1.087237 0.000000 13 H 1.086375 1.847034 0.000000 14 C 1.336415 2.122665 2.119276 0.000000 15 H 2.119474 3.094239 2.477868 1.086455 0.000000 16 H 2.123282 2.487977 3.094482 1.087202 1.846311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0733894 1.5409614 1.2134627 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5936613209 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527462962 A.U. after 9 cycles Convg = 0.9619D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036438 0.000005813 0.000046470 2 6 0.000070914 -0.000001790 -0.000032615 3 1 -0.000013212 0.000006445 0.000008701 4 1 0.000002819 -0.000000728 -0.000008856 5 6 0.000215392 -0.000038199 -0.000019914 6 1 0.000013854 -0.000000349 0.000001026 7 1 0.000036502 -0.000008830 -0.000003950 8 6 0.000060740 -0.000041182 -0.000066193 9 1 0.000005130 -0.000006049 -0.000012047 10 1 0.000010387 -0.000003019 0.000002465 11 6 -0.000124180 0.000051697 -0.000112236 12 1 -0.000010627 0.000000500 0.000004199 13 1 -0.000004017 0.000012843 -0.000045543 14 6 -0.000251662 0.000023634 0.000184461 15 1 -0.000020926 0.000005818 0.000001762 16 1 -0.000027551 -0.000006604 0.000052269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251662 RMS 0.000065346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000202 Magnitude of corrector gradient = 0.0004524489 Magnitude of analytic gradient = 0.0004527312 Magnitude of difference = 0.0000163604 Angle between gradients (degrees)= 2.0710 Pt 52 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643744 -0.724405 0.287383 2 6 0 1.758166 0.737887 0.165092 3 1 0 2.058193 -1.149397 1.201276 4 1 0 2.542034 1.195208 0.768526 5 6 0 1.106385 -1.557308 -0.621362 6 1 0 1.051065 -2.627244 -0.447380 7 1 0 0.720391 -1.201689 -1.572399 8 6 0 0.986669 1.533652 -0.596164 9 1 0 1.153769 2.605019 -0.645213 10 1 0 0.158010 1.145597 -1.181647 11 6 0 -2.604526 -0.660500 0.346173 12 1 0 -3.476643 -1.249563 0.073374 13 1 0 -1.687854 -1.213122 0.531428 14 6 0 -2.653087 0.671434 0.443966 15 1 0 -1.779036 1.256066 0.717020 16 1 0 -3.566600 1.230056 0.256309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471850 0.000000 3 H 1.089765 2.173829 0.000000 4 H 2.173324 1.089828 2.432807 0.000000 5 C 1.344731 2.512220 2.096268 3.401356 0.000000 6 H 2.124133 3.492738 2.432366 4.279317 1.085400 7 H 2.130533 2.803178 3.079890 3.813585 1.086245 8 C 2.512214 1.344604 3.402603 2.096684 3.093380 9 H 3.492115 2.123222 4.280554 2.431770 4.162665 10 H 2.803990 2.130829 3.815235 3.080456 2.918738 11 C 4.249157 4.584905 4.765624 5.487177 3.938432 12 H 5.151695 5.600142 5.649479 6.533346 4.645591 13 H 3.376085 3.976894 3.805998 4.873214 3.042230 14 C 4.520580 4.420558 5.107358 5.231535 4.498427 15 H 3.977723 3.617310 4.554678 4.321805 4.246410 16 H 5.564940 5.348241 6.180053 6.130170 5.511487 6 7 8 9 10 6 H 0.000000 7 H 1.845866 0.000000 8 C 4.164053 2.916509 0.000000 9 H 5.237008 3.941892 1.085429 0.000000 10 H 3.946014 2.445140 1.086302 1.846404 0.000000 11 C 4.226245 3.876709 4.312653 5.076538 3.637008 12 H 4.761232 4.508432 5.302425 6.067527 4.530184 13 H 3.234112 3.197790 3.996160 4.902805 3.450419 14 C 5.039495 4.353696 3.882410 4.406497 3.281724 15 H 4.944229 4.186781 3.074187 3.503812 2.714643 16 H 6.057785 5.256980 4.642320 4.998514 3.993440 11 12 13 14 15 11 C 0.000000 12 H 1.087200 0.000000 13 H 1.086277 1.846865 0.000000 14 C 1.336402 2.122690 2.119168 0.000000 15 H 2.119479 3.094241 2.477832 1.086425 0.000000 16 H 2.123173 2.487984 3.094268 1.087097 1.846162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0726629 1.5403797 1.2131079 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5811054735 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527462860 A.U. after 9 cycles Convg = 0.2556D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028370 0.000026645 0.000040391 2 6 0.000066342 0.000001272 -0.000055089 3 1 0.000009844 -0.000017094 0.000072610 4 1 0.000022216 0.000009616 -0.000001617 5 6 0.000218579 -0.000057430 0.000004233 6 1 0.000014199 -0.000015410 0.000015596 7 1 0.000012518 0.000019266 -0.000091863 8 6 0.000061976 -0.000046087 -0.000041893 9 1 0.000012952 0.000010019 -0.000012757 10 1 -0.000020416 -0.000017693 -0.000008500 11 6 -0.000140213 0.000076535 -0.000108383 12 1 -0.000037869 -0.000002195 -0.000001612 13 1 0.000059219 -0.000022486 -0.000036166 14 6 -0.000220227 -0.000002963 0.000175115 15 1 0.000004291 0.000008294 0.000007848 16 1 -0.000091780 0.000029711 0.000042087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220227 RMS 0.000067847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001655 Magnitude of corrector gradient = 0.0004239877 Magnitude of analytic gradient = 0.0004700583 Magnitude of difference = 0.0001706934 Angle between gradients (degrees)= 21.2152 Pt 52 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642619 -0.724296 0.287815 2 6 0 1.758592 0.737823 0.164619 3 1 0 2.055013 -1.149209 1.202873 4 1 0 2.544036 1.194684 0.766437 5 6 0 1.106048 -1.557044 -0.621607 6 1 0 1.049100 -2.626845 -0.447069 7 1 0 0.722527 -1.201365 -1.573853 8 6 0 0.986437 1.533857 -0.595674 9 1 0 1.154584 2.605046 -0.645849 10 1 0 0.156191 1.146109 -1.179217 11 6 0 -2.603886 -0.660779 0.346393 12 1 0 -3.476650 -1.250062 0.075874 13 1 0 -1.686507 -1.213189 0.529806 14 6 0 -2.652514 0.671203 0.443545 15 1 0 -1.777885 1.256088 0.714432 16 1 0 -3.566764 1.229603 0.257746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471876 0.000000 3 H 1.089932 2.174104 0.000000 4 H 2.173503 1.089876 2.433815 0.000000 5 C 1.344777 2.512047 2.096566 3.400954 0.000000 6 H 2.124150 3.492640 2.432607 4.279196 1.085440 7 H 2.130721 2.802885 3.080332 3.812598 1.086448 8 C 2.512047 1.344596 3.402274 2.096782 3.093324 9 H 3.492052 2.123253 4.280535 2.431923 4.162444 10 H 2.803580 2.130793 3.814231 3.080541 2.918937 11 C 4.247384 4.584795 4.762086 5.488195 3.937502 12 H 5.150560 5.600654 5.646202 6.534702 4.645625 13 H 3.373523 3.975993 3.802116 4.873535 3.040123 14 C 4.518832 4.420418 5.104047 5.232822 4.497380 15 H 3.975395 3.616291 4.551389 4.322670 4.244500 16 H 5.563839 5.348826 6.177086 6.132036 5.511247 6 7 8 9 10 6 H 0.000000 7 H 1.846154 0.000000 8 C 4.163827 2.916835 0.000000 9 H 5.236729 3.941654 1.085466 0.000000 10 H 3.945695 2.446857 1.086361 1.846556 0.000000 11 C 4.223661 3.878738 4.312115 5.077032 3.634605 12 H 4.759350 4.511880 5.302861 6.068861 4.529285 13 H 3.230520 3.198276 3.994696 4.902334 3.447112 14 C 5.037089 4.355148 3.881510 4.406873 3.278371 15 H 4.941468 4.186572 3.071646 3.502774 2.708994 16 H 6.056003 5.259505 4.642471 4.999946 3.991520 11 12 13 14 15 11 C 0.000000 12 H 1.087269 0.000000 13 H 1.086454 1.847167 0.000000 14 C 1.336405 2.122650 2.119327 0.000000 15 H 2.119460 3.094245 2.477855 1.086484 0.000000 16 H 2.123331 2.487959 3.094611 1.087283 1.846443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0732068 1.5410258 1.2134986 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5925517343 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914502. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527462717 A.U. after 9 cycles Convg = 0.3071D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035256 -0.000005911 0.000061079 2 6 0.000081963 -0.000005638 -0.000028314 3 1 -0.000029565 0.000019309 -0.000022248 4 1 0.000001450 -0.000003379 -0.000012173 5 6 0.000212880 -0.000024586 -0.000042045 6 1 0.000011402 0.000006420 -0.000005119 7 1 0.000055381 -0.000023754 0.000039366 8 6 0.000052588 -0.000038127 -0.000070765 9 1 0.000003017 -0.000013030 -0.000012781 10 1 0.000014119 0.000001173 0.000007859 11 6 -0.000102997 0.000009602 -0.000114580 12 1 0.000011586 0.000004360 0.000011221 13 1 -0.000052986 0.000036427 -0.000054206 14 6 -0.000275101 0.000065688 0.000187169 15 1 -0.000041435 0.000002387 -0.000005474 16 1 0.000022442 -0.000030941 0.000061010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275101 RMS 0.000069298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001018 Magnitude of corrector gradient = 0.0004641402 Magnitude of analytic gradient = 0.0004801132 Magnitude of difference = 0.0001401129 Angle between gradients (degrees)= 16.9570 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000447555 Current lowest Hessian eigenvalue = 0.0000206970 Pt 52 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28213 NET REACTION COORDINATE UP TO THIS POINT = 14.83288 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645427 -0.723744 0.291683 2 6 0 1.764628 0.737546 0.161474 3 1 0 2.042165 -1.144356 1.216050 4 1 0 2.552593 1.196081 0.758886 5 6 0 1.123595 -1.560076 -0.623251 6 1 0 1.061554 -2.628978 -0.444622 7 1 0 0.758539 -1.207781 -1.584474 8 6 0 0.990917 1.530493 -0.600379 9 1 0 1.160523 2.601162 -0.657576 10 1 0 0.157455 1.140281 -1.177914 11 6 0 -2.613997 -0.656786 0.337398 12 1 0 -3.488158 -1.249241 0.078138 13 1 0 -1.686891 -1.204378 0.489560 14 6 0 -2.672536 0.673306 0.458274 15 1 0 -1.796370 1.261373 0.717786 16 1 0 -3.596568 1.227005 0.304078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471915 0.000000 3 H 1.090307 2.175020 0.000000 4 H 2.174157 1.089974 2.438685 0.000000 5 C 1.344941 2.511132 2.097528 3.398344 0.000000 6 H 2.124375 3.492155 2.433831 4.278166 1.085499 7 H 2.130922 2.800865 3.081339 3.806378 1.086888 8 C 2.511124 1.344550 3.399905 2.097204 3.093500 9 H 3.491593 2.123405 4.279798 2.432792 4.161543 10 H 2.801493 2.130531 3.808249 3.080746 2.921130 11 C 4.260196 4.598638 4.763360 5.504945 3.963379 12 H 5.164828 5.616586 5.647151 6.552381 4.675129 13 H 3.372611 3.973877 3.799638 4.879341 3.043633 14 C 4.541400 4.447544 5.109455 5.259814 4.535229 15 H 3.996026 3.642059 4.557428 4.349648 4.276114 16 H 5.593218 5.385381 6.184687 6.166035 5.559469 6 7 8 9 10 6 H 0.000000 7 H 1.846856 0.000000 8 C 4.162985 2.919004 0.000000 9 H 5.235408 3.940656 1.085527 0.000000 10 H 3.944923 2.457638 1.086495 1.846908 0.000000 11 C 4.243910 3.920611 4.319609 5.084407 3.634084 12 H 4.782973 4.560749 5.315019 6.080881 4.536296 13 H 3.233594 3.206518 3.979716 4.889357 3.417529 14 C 5.065938 4.414022 3.908505 4.433293 3.302125 15 H 4.965255 4.233755 3.094989 3.525602 2.725028 16 H 6.093213 5.334957 4.685634 5.044105 4.036894 11 12 13 14 15 11 C 0.000000 12 H 1.087371 0.000000 13 H 1.087444 1.848200 0.000000 14 C 1.336856 2.122718 2.120890 0.000000 15 H 2.119562 3.094266 2.478710 1.086663 0.000000 16 H 2.124906 2.488895 3.097239 1.088206 1.847443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0728053 1.5244587 1.2038046 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.2929237003 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914648. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527500563 A.U. after 11 cycles Convg = 0.3725D-08 -V/T = 2.0062 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=4656126. 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= 1.06D+02 7.50D+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= 1.11D+01 7.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-02 5.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-04 2.42D-03. 46 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 5.70D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-11 7.93D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.70D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 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 0.000037922 -0.000131273 0.000015598 2 6 0.000051900 -0.000008580 0.000024850 3 1 -0.000106699 0.000084655 -0.000228014 4 1 -0.000031570 -0.000016766 -0.000021767 5 6 0.000177812 0.000108166 -0.000068074 6 1 0.000009953 0.000033328 -0.000036598 7 1 0.000137448 -0.000101839 0.000312652 8 6 0.000014810 -0.000033357 -0.000085656 9 1 -0.000015032 -0.000049680 -0.000007446 10 1 0.000069959 0.000023672 0.000025389 11 6 0.000160629 0.000237944 -0.000029848 12 1 0.000103548 -0.000011797 0.000025930 13 1 -0.000593025 0.000406044 -0.000125192 14 6 -0.000449776 -0.000150874 0.000082180 15 1 -0.000134502 0.000015920 -0.000023153 16 1 0.000566623 -0.000405565 0.000139150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593025 RMS 0.000186653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646075 -0.723893 0.291161 2 6 0 1.763475 0.737614 0.162318 3 1 0 2.044825 -1.144690 1.214108 4 1 0 2.549188 1.196639 0.762182 5 6 0 1.123586 -1.560302 -0.623041 6 1 0 1.063414 -2.629376 -0.445211 7 1 0 0.756010 -1.208027 -1.582759 8 6 0 0.990954 1.530318 -0.600983 9 1 0 1.159259 2.601205 -0.656561 10 1 0 0.159869 1.139755 -1.181506 11 6 0 -2.614052 -0.656282 0.336970 12 1 0 -3.488168 -1.248957 0.078646 13 1 0 -1.687508 -1.203257 0.487578 14 6 0 -2.672046 0.673284 0.458761 15 1 0 -1.795920 1.261555 0.717319 16 1 0 -3.595566 1.226315 0.306292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471864 0.000000 3 H 1.089909 2.174508 0.000000 4 H 2.173917 1.089901 2.437301 0.000000 5 C 1.344745 2.511307 2.096791 3.398809 0.000000 6 H 2.124289 3.492248 2.433270 4.278283 1.085432 7 H 2.130299 2.801035 3.080181 3.807446 1.086401 8 C 2.511289 1.344544 3.400128 2.097058 3.093543 9 H 3.491624 2.123349 4.279644 2.432599 4.161795 10 H 2.801917 2.130524 3.809293 3.080584 2.920778 11 C 4.260910 4.597412 4.765821 5.502106 3.963435 12 H 5.165396 5.615445 5.649262 6.549643 4.675210 13 H 3.373595 3.972663 3.802839 4.876935 3.043552 14 C 4.541626 4.445882 5.111208 5.256163 4.534978 15 H 3.996367 3.640307 4.559401 4.345825 4.275858 16 H 5.592704 5.383203 6.185451 6.161713 5.558713 6 7 8 9 10 6 H 0.000000 7 H 1.846279 0.000000 8 C 4.163241 2.918495 0.000000 9 H 5.235727 3.940901 1.085456 0.000000 10 H 3.945234 2.455294 1.086392 1.846668 0.000000 11 C 4.246018 3.917538 4.319380 5.082932 3.636778 12 H 4.785069 4.557960 5.314961 6.079709 4.538954 13 H 3.235967 3.202670 3.978889 4.887439 3.418823 14 C 5.067385 4.411202 3.908342 4.431672 3.305724 15 H 4.966549 4.231022 3.094645 3.523534 2.728642 16 H 6.094030 5.332049 4.685268 5.042397 4.040338 11 12 13 14 15 11 C 0.000000 12 H 1.087232 0.000000 13 H 1.086439 1.847077 0.000000 14 C 1.336391 2.122628 2.119328 0.000000 15 H 2.119458 3.094233 2.477868 1.086514 0.000000 16 H 2.123318 2.488037 3.094571 1.087189 1.846323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0726624 1.5247186 1.2040036 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.3165588030 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914648. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527503202 A.U. after 9 cycles Convg = 0.7597D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045887 0.000001208 0.000029263 2 6 0.000034659 -0.000000379 -0.000012351 3 1 -0.000006103 0.000004466 0.000005226 4 1 -0.000001920 0.000000956 -0.000002544 5 6 0.000181547 -0.000036704 -0.000015197 6 1 0.000014702 -0.000001329 0.000000208 7 1 0.000026544 -0.000007336 -0.000002435 8 6 0.000038187 -0.000041010 -0.000060838 9 1 0.000001218 -0.000004841 -0.000008277 10 1 0.000009064 -0.000004539 -0.000002722 11 6 -0.000105718 0.000053287 -0.000097876 12 1 -0.000009079 0.000002046 0.000000975 13 1 -0.000004188 0.000010183 -0.000036302 14 6 -0.000188677 0.000023474 0.000157108 15 1 -0.000015586 0.000004350 0.000003827 16 1 -0.000020539 -0.000003833 0.000041935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188677 RMS 0.000053112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000057 Magnitude of corrector gradient = 0.0003678448 Magnitude of analytic gradient = 0.0003679732 Magnitude of difference = 0.0000105153 Angle between gradients (degrees)= 1.6375 Pt 53 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647164 -0.724037 0.290802 2 6 0 1.762865 0.737674 0.162791 3 1 0 2.047861 -1.144908 1.212802 4 1 0 2.547109 1.197309 0.764091 5 6 0 1.124062 -1.560620 -0.622868 6 1 0 1.065509 -2.629844 -0.445465 7 1 0 0.754213 -1.208401 -1.581659 8 6 0 0.990740 1.529963 -0.601363 9 1 0 1.157936 2.601065 -0.655950 10 1 0 0.161087 1.138918 -1.183591 11 6 0 -2.614701 -0.655897 0.336905 12 1 0 -3.488223 -1.247947 0.075361 13 1 0 -1.689213 -1.203510 0.490554 14 6 0 -2.672108 0.673647 0.458918 15 1 0 -1.796529 1.261273 0.720591 16 1 0 -3.594543 1.227314 0.303373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471860 0.000000 3 H 1.089851 2.174365 0.000000 4 H 2.173815 1.089892 2.436507 0.000000 5 C 1.344730 2.511471 2.096642 3.399249 0.000000 6 H 2.124268 3.492343 2.433085 4.278465 1.085422 7 H 2.130277 2.801374 3.080028 3.808473 1.086337 8 C 2.511447 1.344556 3.400534 2.097000 3.093532 9 H 3.491703 2.123323 4.279780 2.432458 4.161954 10 H 2.802296 2.130595 3.810312 3.080581 2.920486 11 C 4.262659 4.597330 4.769257 5.501013 3.964598 12 H 5.166537 5.614647 5.652665 6.548196 4.675304 13 H 3.376567 3.973973 3.806678 4.877005 3.046596 14 C 4.542895 4.445309 5.114057 5.254291 4.535759 15 H 3.998149 3.640684 4.561941 4.344327 4.277594 16 H 5.593159 5.381573 6.187990 6.158982 5.558393 6 7 8 9 10 6 H 0.000000 7 H 1.846170 0.000000 8 C 4.163399 2.918144 0.000000 9 H 5.235959 3.941061 1.085447 0.000000 10 H 3.945425 2.453602 1.086384 1.846615 0.000000 11 C 4.248826 3.916086 4.319437 5.081964 3.638443 12 H 4.787210 4.554728 5.313742 6.077542 4.538673 13 H 3.240224 3.203813 3.980742 4.888305 3.422475 14 C 5.069590 4.409731 3.908187 4.430249 3.307764 15 H 4.969079 4.231540 3.096551 3.524028 2.733704 16 H 6.095451 5.328952 4.683478 5.039202 4.040251 11 12 13 14 15 11 C 0.000000 12 H 1.087184 0.000000 13 H 1.086286 1.846835 0.000000 14 C 1.336365 2.122660 2.119151 0.000000 15 H 2.119472 3.094243 2.477820 1.086469 0.000000 16 H 2.123134 2.488014 3.094225 1.087028 1.846098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0721368 1.5243378 1.2037944 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.3078433277 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914648. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527503076 A.U. after 8 cycles Convg = 0.9537D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040629 0.000015059 0.000030799 2 6 0.000038252 0.000002426 -0.000025624 3 1 0.000004394 -0.000006013 0.000037702 4 1 0.000000945 0.000001455 -0.000005777 5 6 0.000180205 -0.000049017 -0.000004566 6 1 0.000014695 -0.000004923 0.000006473 7 1 0.000015953 0.000004968 -0.000045260 8 6 0.000032535 -0.000045074 -0.000047021 9 1 0.000003064 -0.000000284 -0.000009617 10 1 0.000003327 -0.000007321 -0.000000390 11 6 -0.000133552 0.000080904 -0.000099205 12 1 -0.000044853 -0.000000328 -0.000005145 13 1 0.000091725 -0.000044102 -0.000024938 14 6 -0.000148316 -0.000007031 0.000153377 15 1 0.000019223 0.000006774 0.000010244 16 1 -0.000118225 0.000052508 0.000028948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180205 RMS 0.000057798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001031 Magnitude of corrector gradient = 0.0003466361 Magnitude of analytic gradient = 0.0004004330 Magnitude of difference = 0.0001831363 Angle between gradients (degrees)= 27.1755 Pt 53 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646334 -0.723937 0.291023 2 6 0 1.763205 0.737640 0.162491 3 1 0 2.045813 -1.144809 1.213645 4 1 0 2.548440 1.196824 0.762835 5 6 0 1.123496 -1.560354 -0.622987 6 1 0 1.063851 -2.629479 -0.445288 7 1 0 0.755079 -1.208065 -1.582411 8 6 0 0.990841 1.530263 -0.601051 9 1 0 1.158812 2.601220 -0.656263 10 1 0 0.160241 1.139584 -1.182173 11 6 0 -2.614037 -0.656224 0.336948 12 1 0 -3.488356 -1.248734 0.078757 13 1 0 -1.687408 -1.203370 0.487375 14 6 0 -2.671864 0.673351 0.458753 15 1 0 -1.795541 1.261457 0.717184 16 1 0 -3.595473 1.226552 0.306475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471865 0.000000 3 H 1.089930 2.174490 0.000000 4 H 2.173873 1.089889 2.437028 0.000000 5 C 1.344755 2.511369 2.096799 3.398970 0.000000 6 H 2.124272 3.492274 2.433219 4.278336 1.085433 7 H 2.130369 2.801208 3.080248 3.807862 1.086431 8 C 2.511351 1.344542 3.400308 2.097018 3.093540 9 H 3.491662 2.123342 4.279727 2.432537 4.161857 10 H 2.802051 2.130533 3.809695 3.080556 2.920653 11 C 4.261156 4.597122 4.766708 5.501485 3.963342 12 H 5.165802 5.615299 5.650292 6.549170 4.675333 13 H 3.373759 3.972380 3.803661 4.876394 3.043276 14 C 4.541738 4.445418 5.111951 5.255290 4.534794 15 H 3.996236 3.639607 4.559889 4.344702 4.275448 16 H 5.592959 5.382861 6.186309 6.160911 5.558725 6 7 8 9 10 6 H 0.000000 7 H 1.846296 0.000000 8 C 4.163297 2.918405 0.000000 9 H 5.235814 3.940990 1.085455 0.000000 10 H 3.945294 2.454685 1.086383 1.846647 0.000000 11 C 4.246467 3.916556 4.319225 5.082499 3.637207 12 H 4.785778 4.557178 5.314900 6.079356 4.539413 13 H 3.236213 3.201528 3.978748 4.887104 3.419157 14 C 5.067696 4.410217 3.908055 4.431029 3.306181 15 H 4.966573 4.229934 3.094176 3.522715 2.729010 16 H 6.094541 5.331281 4.685096 5.041806 4.040919 11 12 13 14 15 11 C 0.000000 12 H 1.087274 0.000000 13 H 1.086571 1.847279 0.000000 14 C 1.336394 2.122608 2.119447 0.000000 15 H 2.119438 3.094232 2.477878 1.086554 0.000000 16 H 2.123439 2.488046 3.094828 1.087324 1.846526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0725679 1.5248176 1.2040616 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.3165969891 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914648. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527503038 A.U. after 8 cycles Convg = 0.9054D-08 -V/T = 2.0062 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043300 -0.000005232 0.000035431 2 6 0.000039363 -0.000003943 -0.000012483 3 1 -0.000013823 0.000009793 -0.000008503 4 1 0.000003470 0.000003103 0.000000167 5 6 0.000181499 -0.000029320 -0.000024932 6 1 0.000013249 -0.000001069 -0.000001948 7 1 0.000035244 -0.000013173 0.000016100 8 6 0.000036838 -0.000037942 -0.000060674 9 1 0.000001714 -0.000005484 -0.000008198 10 1 0.000003112 -0.000005917 -0.000005071 11 6 -0.000071347 0.000007862 -0.000099456 12 1 0.000021806 0.000005220 0.000009261 13 1 -0.000085363 0.000053063 -0.000048252 14 6 -0.000225795 0.000070078 0.000158694 15 1 -0.000045570 0.000001390 -0.000004785 16 1 0.000062303 -0.000048429 0.000054647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225795 RMS 0.000059274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001067 Magnitude of corrector gradient = 0.0003768792 Magnitude of analytic gradient = 0.0004106609 Magnitude of difference = 0.0001687146 Angle between gradients (degrees)= 24.2547 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000288516 Current lowest Hessian eigenvalue = 0.0000161106 Pt 53 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28346 NET REACTION COORDINATE UP TO THIS POINT = 15.11634 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 4 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001240 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295703 -0.698032 0.287590 2 6 0 1.292892 0.702970 0.286880 3 1 0 1.860012 -1.212237 1.063396 4 1 0 1.854744 1.220315 1.062369 5 6 0 0.397829 -1.433391 -0.489535 6 1 0 0.347143 -2.513425 -0.377235 7 1 0 0.103498 -1.074526 -1.470718 8 6 0 0.391327 1.433469 -0.490707 9 1 0 0.336473 2.513505 -0.380333 10 1 0 0.099188 1.072006 -1.471618 11 6 0 -1.578771 -0.704060 0.218240 12 1 0 -2.106656 -1.239937 -0.566474 13 1 0 -1.496674 -1.240852 1.157390 14 6 0 -1.579735 0.699473 0.219872 15 1 0 -1.498061 1.233629 1.160590 16 1 0 -2.110168 1.236402 -0.562435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401005 0.000000 3 H 1.088451 2.143040 0.000000 4 H 2.143097 1.088442 2.432558 0.000000 5 C 1.396730 2.442948 2.144407 3.401935 0.000000 6 H 2.153465 3.417702 2.461154 4.276229 1.087039 7 H 2.157487 2.768267 3.086428 3.840532 1.085419 8 C 2.442731 1.396814 3.401769 2.144543 2.866868 9 H 3.417632 2.153589 4.276292 2.461478 3.948883 10 H 2.767579 2.157181 3.839865 3.086270 2.707524 11 C 2.875317 3.198577 3.577396 4.025519 2.222570 12 H 3.549526 4.007496 4.288554 4.939500 2.513123 13 H 2.974655 3.509688 3.358123 4.159131 2.517652 14 C 3.197772 2.873411 4.024677 3.574454 2.993848 15 H 3.506930 2.972270 4.155522 3.354269 3.664738 16 H 4.008058 3.547774 4.939786 4.284947 3.663763 6 7 8 9 10 6 H 0.000000 7 H 1.823595 0.000000 8 C 3.948772 2.708008 0.000000 9 H 5.026943 3.757284 1.087046 0.000000 10 H 3.756924 2.146537 1.085444 1.823493 0.000000 11 C 2.708789 2.412438 2.992144 3.791989 2.970788 12 H 2.771049 2.393700 3.659612 4.482394 3.321162 13 H 2.715544 3.081423 3.665073 4.451990 3.848087 14 C 3.793694 2.972952 2.220081 2.706069 2.412199 15 H 4.450854 3.849202 2.517241 2.716255 3.083155 16 H 4.487079 3.326513 2.510271 2.765901 2.394765 11 12 13 14 15 11 C 0.000000 12 H 1.087015 0.000000 13 H 1.084845 1.828603 0.000000 14 C 1.403535 2.158077 2.156548 0.000000 15 H 2.156195 3.077607 2.474484 1.084870 0.000000 16 H 2.158061 2.476344 3.077492 1.087040 1.828523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3465553 3.5177815 2.2801892 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3511193352 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.495032506 A.U. after 15 cycles Convg = 0.2267D-08 -V/T = 2.0064 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=4656112. 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= 1.15D+02 7.18D+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= 1.25D+01 7.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-02 7.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-08 3.39D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-15 1.35D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 68.47 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 0.000064147 0.000936544 0.000539075 2 6 0.000019175 -0.000953713 0.000564604 3 1 0.000132976 -0.000006981 -0.000165794 4 1 0.000153370 0.000004907 -0.000178233 5 6 -0.005224352 0.001631449 0.001122377 6 1 -0.000236208 0.000104738 0.000055771 7 1 0.000305572 -0.000165977 0.000080556 8 6 -0.005179517 -0.001640241 0.001115424 9 1 -0.000229246 -0.000104233 0.000074306 10 1 0.000266841 0.000181595 0.000079542 11 6 0.005210027 -0.002522170 -0.001677256 12 1 -0.000041729 0.000170724 0.000218553 13 1 -0.000186938 0.000144155 -0.000171584 14 6 0.005163995 0.002527598 -0.001692219 15 1 -0.000177935 -0.000117373 -0.000182563 16 1 -0.000040179 -0.000191022 0.000217443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005224352 RMS 0.001692022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28607 NET REACTION COORDINATE UP TO THIS POINT = 0.28607 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295662 -0.694446 0.289304 2 6 0 1.292828 0.699300 0.288589 3 1 0 1.866797 -1.213475 1.056811 4 1 0 1.861860 1.221505 1.055499 5 6 0 0.378792 -1.427540 -0.484193 6 1 0 0.336480 -2.508685 -0.374459 7 1 0 0.113959 -1.077576 -1.477952 8 6 0 0.372403 1.427643 -0.485321 9 1 0 0.326149 2.508804 -0.377204 10 1 0 0.109057 1.075451 -1.478698 11 6 0 -1.559079 -0.710742 0.211755 12 1 0 -2.112628 -1.236887 -0.562592 13 1 0 -1.504120 -1.238767 1.158545 14 6 0 -1.560207 0.706185 0.213254 15 1 0 -1.505489 1.231933 1.161349 16 1 0 -2.116320 1.232947 -0.558852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393749 0.000000 3 H 1.088418 2.139699 0.000000 4 H 2.139744 1.088415 2.434985 0.000000 5 C 1.405836 2.440513 2.152830 3.404054 0.000000 6 H 2.156867 3.412536 2.463326 4.276200 1.087523 7 H 2.160186 2.769059 3.084790 3.841784 1.086355 8 C 2.440433 1.405917 3.403952 2.152929 2.855191 9 H 3.412477 2.156862 4.276138 2.463369 3.938150 10 H 2.768826 2.160118 3.841567 3.084770 2.706800 11 C 2.855840 3.182373 3.564195 4.018496 2.180249 12 H 3.554772 4.008797 4.296374 4.945550 2.499934 13 H 2.981718 3.512242 3.372546 4.170537 2.505909 14 C 3.181750 2.854038 4.017591 3.561667 2.966299 15 H 3.509678 2.979259 4.166924 3.369028 3.651181 16 H 4.009468 3.553199 4.945762 4.293271 3.648198 6 7 8 9 10 6 H 0.000000 7 H 1.820793 0.000000 8 C 3.938053 2.707071 0.000000 9 H 5.017501 3.757498 1.087537 0.000000 10 H 3.757273 2.153033 1.086365 1.820692 0.000000 11 C 2.677571 2.405978 2.964664 3.777093 2.971666 12 H 2.766043 2.412664 3.644320 4.473499 3.334972 13 H 2.711199 3.097624 3.651490 4.444400 3.861735 14 C 3.778653 2.974022 2.177956 2.675147 2.405307 15 H 4.443397 3.862946 2.505255 2.711538 3.098563 16 H 4.477727 3.340270 2.497410 2.761604 2.413135 11 12 13 14 15 11 C 0.000000 12 H 1.087592 0.000000 13 H 1.085468 1.825540 0.000000 14 C 1.416928 2.163939 2.163228 0.000000 15 H 2.163005 3.071752 2.470702 1.085491 0.000000 16 H 2.163858 2.469840 3.071419 1.087607 1.825434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652365 3.5638457 2.3015588 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7930699069 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913132. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496567965 A.U. after 13 cycles Convg = 0.2558D-08 -V/T = 2.0066 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=4656098. 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= 1.15D+02 7.04D+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= 1.20D+01 6.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-02 6.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-08 2.91D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-15 1.44D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 68.48 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 0.000003415 0.002006136 0.001095298 2 6 0.000019499 -0.002018802 0.001094137 3 1 0.000338491 -0.000046401 -0.000381502 4 1 0.000339903 0.000044440 -0.000385598 5 6 -0.011211022 0.003426442 0.002790070 6 1 -0.000509187 0.000239413 0.000150190 7 1 0.000593531 -0.000274870 -0.000082892 8 6 -0.011185915 -0.003439616 0.002829933 9 1 -0.000502064 -0.000240179 0.000154236 10 1 0.000585079 0.000278373 -0.000089551 11 6 0.011317765 -0.004344554 -0.003769370 12 1 -0.000177482 0.000281130 0.000335289 13 1 -0.000353268 0.000259044 -0.000122407 14 6 0.011275423 0.004371325 -0.003822874 15 1 -0.000351832 -0.000250710 -0.000126340 16 1 -0.000182339 -0.000291173 0.000331378 ------------------------------------------------------------------- Cartesian Forces: Max 0.011317765 RMS 0.003610259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 0.57208 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295618 -0.690928 0.291128 2 6 0 1.292809 0.695766 0.290412 3 1 0 1.874391 -1.214909 1.049423 4 1 0 1.869489 1.222932 1.048084 5 6 0 0.359731 -1.421864 -0.478957 6 1 0 0.326281 -2.504070 -0.371382 7 1 0 0.124683 -1.081475 -1.484587 8 6 0 0.353372 1.421930 -0.480036 9 1 0 0.316071 2.504185 -0.374068 10 1 0 0.119690 1.079451 -1.485302 11 6 0 -1.539570 -0.717614 0.205204 12 1 0 -2.118492 -1.233381 -0.558410 13 1 0 -1.511175 -1.235736 1.159464 14 6 0 -1.540754 0.713107 0.206630 15 1 0 -1.512498 1.228995 1.162136 16 1 0 -2.122308 1.229278 -0.554734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386697 0.000000 3 H 1.088368 2.136589 0.000000 4 H 2.136626 1.088362 2.437846 0.000000 5 C 1.415339 2.438631 2.161706 3.406783 0.000000 6 H 2.160097 3.407506 2.465212 4.276321 1.088054 7 H 2.162586 2.770149 3.082287 3.843054 1.087384 8 C 2.438584 1.415431 3.406709 2.161796 2.843802 9 H 3.407454 2.160076 4.276254 2.465204 3.927692 10 H 2.769973 2.162541 3.842902 3.082277 2.706830 11 C 2.836615 3.166588 3.551780 4.012213 2.138080 12 H 3.559792 4.009873 4.304484 4.951595 2.486649 13 H 2.988129 3.514012 3.387419 4.181668 2.493864 14 C 3.165985 2.834854 4.011329 3.549327 2.939383 15 H 3.511449 2.985630 4.178084 3.383915 3.636685 16 H 4.010598 3.558361 4.951866 4.301571 3.632467 6 7 8 9 10 6 H 0.000000 7 H 1.817593 0.000000 8 C 3.927597 2.707113 0.000000 9 H 5.008266 3.758569 1.088069 0.000000 10 H 3.758340 2.160932 1.087410 1.817491 0.000000 11 C 2.646748 2.399485 2.937760 3.762838 2.973281 12 H 2.761620 2.431608 3.628627 4.464356 3.349295 13 H 2.707103 3.113011 3.636988 4.435939 3.874868 14 C 3.764325 2.975638 2.135803 2.644422 2.398732 15 H 4.434925 3.876052 2.493075 2.707342 3.113733 16 H 4.468456 3.354576 2.484288 2.757484 2.432069 11 12 13 14 15 11 C 0.000000 12 H 1.088243 0.000000 13 H 1.086218 1.822068 0.000000 14 C 1.430722 2.169766 2.169506 0.000000 15 H 2.169271 3.064441 2.464732 1.086246 0.000000 16 H 2.169673 2.462665 3.064026 1.088262 1.821953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834815 3.6098698 2.3224929 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2346803771 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913118. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499276913 A.U. after 13 cycles Convg = 0.2036D-08 -V/T = 2.0068 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=4656098. 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= 1.11D+02 6.76D+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= 1.14D+01 7.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-02 6.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-08 2.92D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 1.50D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 68.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051042 0.003013897 0.001748005 2 6 -0.000030547 -0.003022457 0.001749466 3 1 0.000591402 -0.000096879 -0.000637071 4 1 0.000593222 0.000096678 -0.000638111 5 6 -0.017579848 0.005252149 0.004549987 6 1 -0.000776048 0.000364288 0.000245692 7 1 0.000874357 -0.000412767 -0.000232766 8 6 -0.017556421 -0.005291789 0.004594301 9 1 -0.000767878 -0.000365394 0.000249041 10 1 0.000867492 0.000419400 -0.000230909 11 6 0.017766122 -0.006669537 -0.006001056 12 1 -0.000323260 0.000387912 0.000453469 13 1 -0.000501975 0.000352314 -0.000115336 14 6 0.017721364 0.006717384 -0.006063088 15 1 -0.000496600 -0.000345129 -0.000123014 16 1 -0.000330340 -0.000400069 0.000451392 ------------------------------------------------------------------- Cartesian Forces: Max 0.017766122 RMS 0.005660289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28603 NET REACTION COORDINATE UP TO THIS POINT = 0.85811 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295518 -0.687605 0.293024 2 6 0 1.292730 0.692437 0.292311 3 1 0 1.882639 -1.216564 1.041293 4 1 0 1.877753 1.224592 1.039946 5 6 0 0.340625 -1.416282 -0.473741 6 1 0 0.316305 -2.499514 -0.368108 7 1 0 0.135212 -1.085932 -1.490377 8 6 0 0.334289 1.416302 -0.474776 9 1 0 0.306191 2.499617 -0.370758 10 1 0 0.130142 1.083984 -1.491057 11 6 0 -1.520129 -0.724655 0.198601 12 1 0 -2.123879 -1.229518 -0.554092 13 1 0 -1.517398 -1.232321 1.159851 14 6 0 -1.521356 0.720200 0.199968 15 1 0 -1.518641 1.225649 1.162418 16 1 0 -2.127801 1.225281 -0.550442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380046 0.000000 3 H 1.088309 2.133835 0.000000 4 H 2.133868 1.088301 2.441162 0.000000 5 C 1.425033 2.437219 2.170950 3.410019 0.000000 6 H 2.163092 3.402662 2.466936 4.276647 1.088642 7 H 2.164600 2.771357 3.078948 3.844153 1.088519 8 C 2.437192 1.425136 3.409962 2.171040 2.832591 9 H 3.402611 2.163058 4.276574 2.466897 3.917404 10 H 2.771204 2.164560 3.844029 3.078943 2.707501 11 C 2.817474 3.151049 3.539907 4.006623 2.095900 12 H 3.564204 4.010427 4.312495 4.957486 2.472876 13 H 2.993426 3.514845 3.402140 4.192594 2.480870 14 C 3.150453 2.815737 4.005754 3.537501 2.912973 15 H 3.512247 2.990854 4.189008 3.398601 3.621283 16 H 4.011194 3.562890 4.957808 4.309732 3.616195 6 7 8 9 10 6 H 0.000000 7 H 1.813972 0.000000 8 C 3.917310 2.707813 0.000000 9 H 4.999142 3.760179 1.088660 0.000000 10 H 3.759937 2.169922 1.088548 1.813858 0.000000 11 C 2.616061 2.392346 2.911357 3.749072 2.974813 12 H 2.757169 2.449640 3.612373 4.454806 3.363154 13 H 2.702389 3.126700 3.621595 4.426691 3.886768 14 C 3.750502 2.977179 2.093622 2.613805 2.391516 15 H 4.425650 3.887925 2.479940 2.702523 3.127217 16 H 4.458811 3.368443 2.470648 2.753277 2.450107 11 12 13 14 15 11 C 0.000000 12 H 1.089012 0.000000 13 H 1.087076 1.818084 0.000000 14 C 1.444856 2.175555 2.175713 0.000000 15 H 2.175461 3.056234 2.457972 1.087105 0.000000 16 H 2.175449 2.454805 3.055732 1.089035 1.817957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4014648 3.6563886 2.3431224 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6861311674 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913118. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503183311 A.U. after 13 cycles Convg = 0.2801D-08 -V/T = 2.0070 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=4656098. 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= 1.05D+02 6.47D+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= 1.10D+01 7.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-02 5.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-08 3.06D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-15 1.45D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 67.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200133 0.003824507 0.002416714 2 6 -0.000178162 -0.003830505 0.002421566 3 1 0.000869056 -0.000162292 -0.000930197 4 1 0.000870045 0.000162958 -0.000930515 5 6 -0.023846403 0.006997459 0.006307576 6 1 -0.001042587 0.000487139 0.000358662 7 1 0.001116896 -0.000567635 -0.000328587 8 6 -0.023817553 -0.007057128 0.006360925 9 1 -0.001033470 -0.000488939 0.000361989 10 1 0.001108930 0.000575031 -0.000326088 11 6 0.024088619 -0.009002685 -0.008242037 12 1 -0.000411943 0.000507395 0.000562622 13 1 -0.000574065 0.000458892 -0.000136832 14 6 0.024036125 0.009067892 -0.008312418 15 1 -0.000564879 -0.000450917 -0.000145291 16 1 -0.000420479 -0.000521172 0.000561911 ------------------------------------------------------------------- Cartesian Forces: Max 0.024088619 RMS 0.007673627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 1.14416 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295286 -0.684546 0.294954 2 6 0 1.292514 0.689374 0.294246 3 1 0 1.891427 -1.218468 1.032393 4 1 0 1.886544 1.226506 1.031046 5 6 0 0.321487 -1.410755 -0.468482 6 1 0 0.306308 -2.494956 -0.364524 7 1 0 0.145252 -1.090818 -1.495190 8 6 0 0.315174 1.410726 -0.469477 9 1 0 0.296275 2.495043 -0.367145 10 1 0 0.140113 1.088934 -1.495841 11 6 0 -1.500699 -0.731738 0.191923 12 1 0 -2.128391 -1.225382 -0.549801 13 1 0 -1.522431 -1.228587 1.159641 14 6 0 -1.501966 0.727336 0.193239 15 1 0 -1.523582 1.221978 1.162123 16 1 0 -2.132403 1.221028 -0.546159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373924 0.000000 3 H 1.088243 2.131530 0.000000 4 H 2.131558 1.088236 2.444980 0.000000 5 C 1.434747 2.436225 2.180439 3.413669 0.000000 6 H 2.165773 3.398020 2.468482 4.277154 1.089279 7 H 2.166160 2.772612 3.074752 3.844992 1.089746 8 C 2.436215 1.434857 3.413627 2.180530 2.821489 9 H 3.397968 2.165726 4.277076 2.468416 3.907194 10 H 2.772473 2.166123 3.844889 3.074753 2.708654 11 C 2.798280 3.135613 3.528429 4.001533 2.053670 12 H 3.567587 4.010150 4.319991 4.962916 2.458227 13 H 2.997197 3.514456 3.416243 4.202991 2.466577 14 C 3.135024 2.796562 4.000681 3.526059 2.886917 15 H 3.511813 2.994540 4.199392 3.412647 3.604780 16 H 4.010952 3.566370 4.963283 4.317354 3.599152 6 7 8 9 10 6 H 0.000000 7 H 1.809957 0.000000 8 C 3.907102 2.709001 0.000000 9 H 4.990010 3.762140 1.089299 0.000000 10 H 3.761883 2.179758 1.089779 1.809830 0.000000 11 C 2.585313 2.384208 2.885308 3.735478 2.975846 12 H 2.752072 2.466034 3.595349 4.444540 3.375968 13 H 2.696489 3.138196 3.605107 4.416355 3.896991 14 C 3.736859 2.978222 2.051393 2.583116 2.383310 15 H 4.415285 3.898121 2.465515 2.696522 3.138527 16 H 4.448465 3.381273 2.456115 2.748388 2.466510 11 12 13 14 15 11 C 0.000000 12 H 1.089879 0.000000 13 H 1.088030 1.813668 0.000000 14 C 1.459075 2.181198 2.181739 0.000000 15 H 2.181472 3.047302 2.450567 1.088060 0.000000 16 H 2.181081 2.446416 3.046710 1.089905 1.813531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4194938 3.7038922 2.3636421 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1595853181 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913118. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508220654 A.U. after 13 cycles Convg = 0.2998D-08 -V/T = 2.0072 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=4656098. 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= 9.68D+01 6.16D+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= 1.07D+01 7.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-02 5.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-08 2.97D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-11 6.24D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-15 1.26D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 67.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509795 0.004324194 0.003012289 2 6 -0.000488618 -0.004329152 0.003020071 3 1 0.001141291 -0.000238572 -0.001244680 4 1 0.001141358 0.000240025 -0.001244453 5 6 -0.029543016 0.008575847 0.008001645 6 1 -0.001308718 0.000603816 0.000491250 7 1 0.001280544 -0.000719455 -0.000347913 8 6 -0.029503091 -0.008650861 0.008060681 9 1 -0.001298538 -0.000606192 0.000494724 10 1 0.001271325 0.000727371 -0.000345049 11 6 0.029885669 -0.011022007 -0.010354612 12 1 -0.000407496 0.000623678 0.000641887 13 1 -0.000538883 0.000569932 -0.000194189 14 6 0.029821477 0.011100958 -0.010430765 15 1 -0.000526569 -0.000561010 -0.000203117 16 1 -0.000416939 -0.000638575 0.000642232 ------------------------------------------------------------------- Cartesian Forces: Max 0.029885669 RMS 0.009506766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28605 NET REACTION COORDINATE UP TO THIS POINT = 1.43020 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294851 -0.681795 0.296886 2 6 0 1.292092 0.686621 0.296184 3 1 0 1.900634 -1.220634 1.022699 4 1 0 1.895747 1.228687 1.021355 5 6 0 0.302341 -1.405255 -0.463123 6 1 0 0.296076 -2.490348 -0.360526 7 1 0 0.154530 -1.095996 -1.498919 8 6 0 0.296056 1.405178 -0.464081 9 1 0 0.286120 2.490419 -0.363122 10 1 0 0.149323 1.094168 -1.499545 11 6 0 -1.481234 -0.738742 0.185152 12 1 0 -2.131700 -1.221062 -0.545697 13 1 0 -1.525996 -1.224590 1.158797 14 6 0 -1.482543 0.734390 0.186423 15 1 0 -1.527051 1.218041 1.161206 16 1 0 -2.135791 1.216603 -0.542054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368419 0.000000 3 H 1.088175 2.129734 0.000000 4 H 2.129759 1.088168 2.449326 0.000000 5 C 1.444329 2.435590 2.190044 3.417641 0.000000 6 H 2.168088 3.393589 2.469836 4.277822 1.089950 7 H 2.167213 2.773836 3.069686 3.845487 1.091038 8 C 2.435595 1.444443 3.417613 2.190133 2.810440 9 H 3.393537 2.168029 4.277741 2.469746 3.896991 10 H 2.773706 2.167177 3.845402 3.069695 2.710111 11 C 2.778917 3.120148 3.517206 3.996751 2.011377 12 H 3.569595 4.008786 4.326614 4.967621 2.442396 13 H 2.999116 3.512613 3.429335 4.212575 2.450730 14 C 3.119567 2.777216 3.995918 3.514866 2.861084 15 H 3.509923 2.996371 4.208960 3.425671 3.587032 16 H 4.009619 3.568460 4.968028 4.324083 3.581181 6 7 8 9 10 6 H 0.000000 7 H 1.805600 0.000000 8 C 3.896902 2.710496 0.000000 9 H 4.980777 3.764269 1.089972 0.000000 10 H 3.763995 2.190171 1.091074 1.805460 0.000000 11 C 2.554352 2.374753 2.859486 3.721777 2.975984 12 H 2.745809 2.480145 3.577401 4.433314 3.387209 13 H 2.688946 3.147088 3.587379 4.404690 3.905140 14 C 3.723113 2.978371 2.009110 2.552215 2.373797 15 H 4.403590 3.906245 2.449551 2.688886 3.147248 16 H 4.437163 3.392532 2.440393 2.742312 2.480630 11 12 13 14 15 11 C 0.000000 12 H 1.090816 0.000000 13 H 1.089053 1.808920 0.000000 14 C 1.473134 2.186595 2.187465 0.000000 15 H 2.187186 3.037819 2.442633 1.089083 0.000000 16 H 2.186470 2.437671 3.037132 1.090844 1.808774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4378729 3.7528395 2.3842365 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6664517038 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514249630 A.U. after 12 cycles Convg = 0.8904D-08 -V/T = 2.0074 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=4656098. 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= 8.77D+01 5.93D+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= 1.04D+01 7.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-08 2.71D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-15 1.24D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 66.20 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 -0.001005181 0.004482637 0.003473669 2 6 -0.000985911 -0.004487648 0.003483880 3 1 0.001382327 -0.000320147 -0.001562643 4 1 0.001381491 0.000322237 -0.001561908 5 6 -0.034312928 0.009912526 0.009574118 6 1 -0.001570051 0.000709445 0.000639837 7 1 0.001340108 -0.000847615 -0.000288621 8 6 -0.034256645 -0.009997042 0.009634732 9 1 -0.001558744 -0.000712237 0.000643433 10 1 0.001329835 0.000855476 -0.000285610 11 6 0.034854418 -0.012512701 -0.012226483 12 1 -0.000297629 0.000722538 0.000677645 13 1 -0.000391691 0.000673858 -0.000283291 14 6 0.034775439 0.012600632 -0.012305152 15 1 -0.000377307 -0.000663929 -0.000292339 16 1 -0.000307529 -0.000738030 0.000678733 ------------------------------------------------------------------- Cartesian Forces: Max 0.034854418 RMS 0.011053615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 1.71625 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294158 -0.679373 0.298791 2 6 0 1.291408 0.684195 0.298095 3 1 0 1.910144 -1.223068 1.012186 4 1 0 1.905249 1.231136 1.010848 5 6 0 0.283220 -1.399766 -0.457618 6 1 0 0.285442 -2.485662 -0.356036 7 1 0 0.162799 -1.101322 -1.501494 8 6 0 0.276969 1.399643 -0.458545 9 1 0 0.275561 2.485716 -0.358609 10 1 0 0.157527 1.099542 -1.502097 11 6 0 -1.461703 -0.745561 0.178274 12 1 0 -2.133564 -1.216642 -0.541923 13 1 0 -1.527907 -1.220383 1.157308 14 6 0 -1.463057 0.741256 0.179504 15 1 0 -1.528867 1.213893 1.159654 16 1 0 -2.137724 1.212088 -0.538274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363571 0.000000 3 H 1.088107 2.128477 0.000000 4 H 2.128498 1.088100 2.454209 0.000000 5 C 1.453657 2.435250 2.199643 3.421844 0.000000 6 H 2.170020 3.389373 2.470998 4.278637 1.090639 7 H 2.167727 2.774951 3.063760 3.845563 1.092359 8 C 2.435270 1.453773 3.421831 2.199729 2.799416 9 H 3.389322 2.169950 4.278554 2.470884 3.886751 10 H 2.774828 2.167693 3.845492 3.063779 2.711693 11 C 2.759289 3.104542 3.506106 3.992102 1.969035 12 H 3.569977 4.006151 4.332075 4.971391 2.425177 13 H 2.998965 3.509160 3.441114 4.221132 2.433175 14 C 3.103974 2.757608 3.991293 3.503799 2.835381 15 H 3.506424 2.996134 4.217503 3.437382 3.567975 16 H 4.007009 3.568912 4.971836 4.329639 3.562198 6 7 8 9 10 6 H 0.000000 7 H 1.800976 0.000000 8 C 3.886666 2.712121 0.000000 9 H 4.971389 3.766396 1.090662 0.000000 10 H 3.766100 2.200870 1.092396 1.800827 0.000000 11 C 2.523085 2.363725 2.833800 3.707760 2.974888 12 H 2.737984 2.491457 3.558451 4.420966 3.396431 13 H 2.679436 3.153076 3.568346 4.391545 3.910905 14 C 3.709051 2.977290 1.966792 2.521011 2.362720 15 H 4.390415 3.911990 2.431896 2.679294 3.153082 16 H 4.424738 3.401774 2.423278 2.734658 2.491947 11 12 13 14 15 11 C 0.000000 12 H 1.091787 0.000000 13 H 1.090113 1.803946 0.000000 14 C 1.486818 2.191667 2.192792 0.000000 15 H 2.192505 3.027958 2.434278 1.090143 0.000000 16 H 2.191537 2.428736 3.027175 1.091816 1.803794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4568591 3.8036188 2.4050597 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2163056802 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521083345 A.U. after 11 cycles Convg = 0.8991D-08 -V/T = 2.0075 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=4656098. 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= 7.86D+01 5.84D+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= 1.03D+01 7.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-02 3.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-12 5.84D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-15 1.03D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 65.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001670916 0.004338530 0.003771835 2 6 -0.001653465 -0.004344263 0.003783909 3 1 0.001573642 -0.000400654 -0.001867607 4 1 0.001572040 0.000403203 -0.001866356 5 6 -0.037933478 0.010950254 0.010966723 6 1 -0.001818355 0.000798826 0.000796298 7 1 0.001289324 -0.000936778 -0.000163435 8 6 -0.037856433 -0.011037898 0.011024545 9 1 -0.001805901 -0.000801805 0.000799831 10 1 0.001278340 0.000943840 -0.000160467 11 6 0.038800263 -0.013372979 -0.013771677 12 1 -0.000093253 0.000794381 0.000664974 13 1 -0.000148843 0.000761421 -0.000393616 14 6 0.038703978 0.013464495 -0.013849031 15 1 -0.000133616 -0.000750566 -0.000402426 16 1 -0.000103328 -0.000810006 0.000666501 ------------------------------------------------------------------- Cartesian Forces: Max 0.038800263 RMS 0.012249655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.00229 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293160 -0.677279 0.300648 2 6 0 1.290419 0.682099 0.299958 3 1 0 1.919850 -1.225766 1.000829 4 1 0 1.914943 1.233850 0.999500 5 6 0 0.264164 -1.394285 -0.451938 6 1 0 0.274286 -2.480889 -0.351002 7 1 0 0.169858 -1.106660 -1.502889 8 6 0 0.257957 1.394120 -0.452839 9 1 0 0.264480 2.480927 -0.353555 10 1 0 0.164523 1.104918 -1.503472 11 6 0 -1.442088 -0.752106 0.171286 12 1 0 -2.133829 -1.212197 -0.538592 13 1 0 -1.528050 -1.216015 1.155186 14 6 0 -1.443493 0.747846 0.172480 15 1 0 -1.528922 1.209586 1.157478 16 1 0 -2.138054 1.207554 -0.534936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359381 0.000000 3 H 1.088040 2.127757 0.000000 4 H 2.127774 1.088034 2.459621 0.000000 5 C 1.462639 2.435142 2.209123 3.426198 0.000000 6 H 2.171580 3.385375 2.471976 4.279590 1.091328 7 H 2.167699 2.775890 3.057002 3.845160 1.093673 8 C 2.435176 1.462755 3.426199 2.209202 2.788412 9 H 3.385326 2.171500 4.279506 2.471839 3.876461 10 H 2.775770 2.167666 3.845099 3.057035 2.713240 11 C 2.739327 3.088704 3.495014 3.987432 1.926681 12 H 3.568573 4.002124 4.336164 4.974076 2.406458 13 H 2.996614 3.504000 3.451367 4.228507 2.413848 14 C 3.088151 2.737672 3.986651 3.492743 2.809754 15 H 3.501223 2.993704 4.224867 3.447572 3.547608 16 H 4.003002 3.567573 4.974556 4.333817 3.542190 6 7 8 9 10 6 H 0.000000 7 H 1.796178 0.000000 8 C 3.876381 2.713718 0.000000 9 H 4.961826 3.768381 1.091352 0.000000 10 H 3.768056 2.211584 1.093709 1.796024 0.000000 11 C 2.491468 2.350944 2.808197 3.693282 2.972297 12 H 2.728331 2.499596 3.538486 4.407413 3.403298 13 H 2.667756 3.155980 3.548009 4.376852 3.914076 14 C 3.694527 2.974719 1.924480 2.489468 2.349900 15 H 4.375691 3.915150 2.412490 2.667549 3.155847 16 H 4.411103 3.408662 2.404665 2.725168 2.500091 11 12 13 14 15 11 C 0.000000 12 H 1.092757 0.000000 13 H 1.091174 1.798853 0.000000 14 C 1.499953 2.196351 2.197638 0.000000 15 H 2.197350 3.017880 2.425601 1.091203 0.000000 16 H 2.196221 2.419758 3.017003 1.092787 1.798698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766485 3.8565394 2.4262314 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8167055053 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.528509955 A.U. after 11 cycles Convg = 0.8362D-08 -V/T = 2.0076 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=4656098. 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= 7.34D+01 5.76D+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= 1.01D+01 8.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 3.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-08 2.22D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-12 5.16D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-15 1.02D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 64.36 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 -0.002462920 0.003969183 0.003903723 2 6 -0.002446511 -0.003975895 0.003917068 3 1 0.001704580 -0.000473807 -0.002145590 4 1 0.001702435 0.000476573 -0.002143825 5 6 -0.040293372 0.011647614 0.012121092 6 1 -0.002042350 0.000866945 0.000950110 7 1 0.001139482 -0.000980848 0.000005067 8 6 -0.040191690 -0.011732069 0.012172086 9 1 -0.002028746 -0.000869882 0.000953289 10 1 0.001128259 0.000986488 0.000007736 11 6 0.041612023 -0.013591220 -0.014927307 12 1 0.000178931 0.000835093 0.000607406 13 1 0.000160126 0.000827031 -0.000511240 14 6 0.041496057 0.013680814 -0.014999254 15 1 0.000174906 -0.000815522 -0.000519443 16 1 0.000168790 -0.000850496 0.000609082 ------------------------------------------------------------------- Cartesian Forces: Max 0.041612023 RMS 0.013062678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.28833 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291821 -0.675498 0.302439 2 6 0 1.289088 0.680314 0.301756 3 1 0 1.929658 -1.228716 0.988593 4 1 0 1.924737 1.236816 0.987274 5 6 0 0.245220 -1.388821 -0.446065 6 1 0 0.262522 -2.476033 -0.345390 7 1 0 0.175561 -1.111907 -1.503127 8 6 0 0.239065 1.388618 -0.446945 9 1 0 0.252794 2.476056 -0.347928 10 1 0 0.170166 1.110191 -1.503694 11 6 0 -1.422380 -0.758308 0.164193 12 1 0 -2.132423 -1.207785 -0.535790 13 1 0 -1.526377 -1.211521 1.152465 14 6 0 -1.423843 0.754088 0.165356 15 1 0 -1.527171 1.205152 1.154710 16 1 0 -2.136708 1.203060 -0.532126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355816 0.000000 3 H 1.087976 2.127551 0.000000 4 H 2.127564 1.087971 2.465537 0.000000 5 C 1.471211 2.435204 2.218380 3.430629 0.000000 6 H 2.172801 3.381592 2.472782 4.280678 1.092000 7 H 2.167154 2.776617 3.049454 3.844244 1.094949 8 C 2.435251 1.471324 3.430643 2.218449 2.777446 9 H 3.381546 2.172713 4.280595 2.472625 3.866130 10 H 2.776494 2.167125 3.844190 3.049505 2.714641 11 C 2.718981 3.072559 3.483831 3.982610 1.884371 12 H 3.565306 3.996641 4.338742 4.975575 2.386212 13 H 2.992007 3.497083 3.459961 4.234600 2.392758 14 C 3.072026 2.717359 3.981859 3.481604 2.784181 15 H 3.494271 2.989030 4.230954 3.456112 3.525982 16 H 3.997535 3.564365 4.976088 4.336479 3.521197 6 7 8 9 10 6 H 0.000000 7 H 1.791300 0.000000 8 C 3.866056 2.715176 0.000000 9 H 4.952099 3.770136 1.092023 0.000000 10 H 3.769775 2.222105 1.094983 1.791148 0.000000 11 C 2.459502 2.336323 2.782657 3.678259 2.968053 12 H 2.716702 2.504341 3.517550 4.392634 3.407605 13 H 2.653813 3.155739 3.526418 4.360602 3.914561 14 C 3.679453 2.970499 1.882234 2.457590 2.335253 15 H 4.359407 3.915630 2.391349 2.653563 3.155485 16 H 4.396237 3.412990 2.384531 2.713700 2.504843 11 12 13 14 15 11 C 0.000000 12 H 1.093694 0.000000 13 H 1.092199 1.793742 0.000000 14 C 1.512397 2.200599 2.201934 0.000000 15 H 2.201654 3.007721 2.416675 1.092226 0.000000 16 H 2.200474 2.410851 3.006751 1.093724 1.793587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4973754 3.9118390 2.4478398 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4733374203 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536307097 A.U. after 11 cycles Convg = 0.6527D-08 -V/T = 2.0076 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=4656098. 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= 7.03D+01 5.67D+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= 9.98D+00 8.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-08 2.19D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-12 4.59D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 1.10D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 63.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323653 0.003461653 0.003882387 2 6 -0.003307230 -0.003469482 0.003896548 3 1 0.001771113 -0.000533770 -0.002385165 4 1 0.001768713 0.000536485 -0.002382901 5 6 -0.041349153 0.011973084 0.012979042 6 1 -0.002228818 0.000909250 0.001090762 7 1 0.000915640 -0.000983959 0.000190142 8 6 -0.041219212 -0.012048454 0.013019705 9 1 -0.002214039 -0.000911871 0.001093289 10 1 0.000904847 0.000987961 0.000192124 11 6 0.043224479 -0.013210323 -0.015646539 12 1 0.000484425 0.000844891 0.000514396 13 1 0.000499606 0.000869047 -0.000621691 14 6 0.043086463 0.013292670 -0.015709119 15 1 0.000512662 -0.000857351 -0.000628912 16 1 0.000474157 -0.000859832 0.000515934 ------------------------------------------------------------------- Cartesian Forces: Max 0.043224479 RMS 0.013478488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.57437 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290108 -0.674003 0.304156 2 6 0 1.287383 0.678815 0.303479 3 1 0 1.939496 -1.231903 0.975423 4 1 0 1.934561 1.240019 0.974117 5 6 0 0.226434 -1.383392 -0.439993 6 1 0 0.250096 -2.471113 -0.339174 7 1 0 0.179837 -1.117016 -1.502279 8 6 0 0.220345 1.383158 -0.440857 9 1 0 0.240451 2.471124 -0.341701 10 1 0 0.174387 1.115319 -1.502835 11 6 0 -1.402579 -0.764106 0.157006 12 1 0 -2.129335 -1.203445 -0.533567 13 1 0 -1.522891 -1.206917 1.149194 14 6 0 -1.404109 0.759921 0.158144 15 1 0 -1.523620 1.200608 1.151399 16 1 0 -2.133680 1.198641 -0.529896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352821 0.000000 3 H 1.087914 2.127817 0.000000 4 H 2.127827 1.087909 2.471928 0.000000 5 C 1.479322 2.435377 2.227315 3.435068 0.000000 6 H 2.173730 3.378019 2.473434 4.281898 1.092639 7 H 2.166142 2.777126 3.041152 3.842813 1.096166 8 C 2.435436 1.479427 3.435094 2.227370 2.766557 9 H 3.377978 2.173636 4.281819 2.473258 3.855795 10 H 2.776999 2.166118 3.842762 3.041226 2.715861 11 C 2.698209 3.056038 3.472478 3.977523 1.842174 12 H 3.560152 3.989675 4.339729 4.975830 2.364484 13 H 2.985138 3.488388 3.466834 4.239354 2.369977 14 C 3.055530 2.696633 3.976808 3.470307 2.758664 15 H 3.485549 2.982109 4.235711 3.462947 3.503180 16 H 3.990584 3.559270 4.976373 4.337551 3.499302 6 7 8 9 10 6 H 0.000000 7 H 1.786429 0.000000 8 C 3.855726 2.716455 0.000000 9 H 4.942247 3.771653 1.092660 0.000000 10 H 3.771250 2.232342 1.096197 1.786282 0.000000 11 C 2.427221 2.319874 2.757184 3.662645 2.962115 12 H 2.703047 2.505623 3.495727 4.376661 3.409293 13 H 2.637596 3.152407 3.503658 4.342824 3.912388 14 C 3.663782 2.964588 1.840130 2.425416 2.318794 15 H 4.341591 3.913459 2.368548 2.637330 3.152057 16 H 4.380166 3.414697 2.362923 2.700209 2.506137 11 12 13 14 15 11 C 0.000000 12 H 1.094571 0.000000 13 H 1.093157 1.788706 0.000000 14 C 1.524028 2.204365 2.205615 0.000000 15 H 2.205350 2.997578 2.407525 1.093181 0.000000 16 H 2.204250 2.402093 2.996517 1.094599 1.788556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5191161 3.9697050 2.4699487 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1903681507 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544247384 A.U. after 11 cycles Convg = 0.5233D-08 -V/T = 2.0077 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=4656098. 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= 6.77D+01 5.60D+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= 9.86D+00 9.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-02 3.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-15 1.17D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 62.55 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 -0.004192787 0.002892189 0.003728325 2 6 -0.004175105 -0.002901440 0.003743039 3 1 0.001773943 -0.000575153 -0.002576685 4 1 0.001771658 0.000577596 -0.002573910 5 6 -0.041082108 0.011897286 0.013480566 6 1 -0.002363586 0.000921671 0.001209504 7 1 0.000650958 -0.000957685 0.000366303 8 6 -0.040921070 -0.011958145 0.013507806 9 1 -0.002347568 -0.000923629 0.001211180 10 1 0.000641467 0.000960322 0.000367135 11 6 0.043583360 -0.012295938 -0.015891516 12 1 0.000787174 0.000826824 0.000398662 13 1 0.000832713 0.000888952 -0.000711493 14 6 0.043421471 0.012366029 -0.015941331 15 1 0.000842885 -0.000877683 -0.000717381 16 1 0.000776596 -0.000841195 0.000399796 ------------------------------------------------------------------- Cartesian Forces: Max 0.043583360 RMS 0.013487820 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= -0.0020939785 Current lowest Hessian eigenvalue = 0.0006780870 Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 2.86041 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287983 -0.672759 0.305793 2 6 0 1.285266 0.677567 0.305123 3 1 0 1.949321 -1.235309 0.961225 4 1 0 1.944374 1.243438 0.959934 5 6 0 0.207859 -1.378029 -0.433718 6 1 0 0.236967 -2.466158 -0.332311 7 1 0 0.182686 -1.122013 -1.500448 8 6 0 0.201851 1.377771 -0.434574 9 1 0 0.227413 2.466161 -0.334832 10 1 0 0.177190 1.120327 -1.500999 11 6 0 -1.382686 -0.769446 0.149739 12 1 0 -2.124601 -1.199197 -0.531948 13 1 0 -1.517630 -1.202187 1.145434 14 6 0 -1.384296 0.765290 0.150857 15 1 0 -1.518314 1.195934 1.147608 16 1 0 -2.129008 1.194316 -0.528273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350329 0.000000 3 H 1.087852 2.128505 0.000000 4 H 2.128512 1.087847 2.478753 0.000000 5 C 1.486926 2.435604 2.235827 3.439454 0.000000 6 H 2.174417 3.374649 2.473940 4.283251 1.093231 7 H 2.164721 2.777455 3.032106 3.840883 1.097311 8 C 2.435673 1.487019 3.439490 2.235863 2.755807 9 H 3.374616 2.174319 4.283178 2.473747 3.845512 10 H 2.777322 2.164704 3.840836 3.032209 2.716950 11 C 2.676970 3.039071 3.460896 3.972083 1.800174 12 H 3.553122 3.981221 4.339090 4.974810 2.341367 13 H 2.976030 3.477905 3.471999 4.242754 2.345625 14 C 3.038595 2.675454 3.971409 3.458796 2.733222 15 H 3.475049 2.972969 4.239124 3.468095 3.479303 16 H 3.982143 3.552301 4.975384 4.337005 3.476614 6 7 8 9 10 6 H 0.000000 7 H 1.781633 0.000000 8 C 3.845449 2.717605 0.000000 9 H 4.932329 3.773017 1.093250 0.000000 10 H 3.772570 2.242347 1.097337 1.781499 0.000000 11 C 2.394677 2.301697 2.731797 3.646420 2.954554 12 H 2.687387 2.503503 3.473129 4.359550 3.408445 13 H 2.619154 3.146140 3.479831 4.323556 3.907697 14 C 3.647492 2.957052 1.798256 2.393003 2.300634 15 H 4.322278 3.908770 2.344212 2.618906 3.145722 16 H 4.362947 3.413859 2.339944 2.684722 2.504041 11 12 13 14 15 11 C 0.000000 12 H 1.095364 0.000000 13 H 1.094022 1.783825 0.000000 14 C 1.534736 2.207596 2.208602 0.000000 15 H 2.208360 2.987498 2.398122 1.094042 0.000000 16 H 2.207500 2.393519 2.986352 1.095389 1.783684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418966 4.0303050 2.4926069 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9709372299 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552097071 A.U. after 11 cycles Convg = 0.3599D-08 -V/T = 2.0076 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=4656098. 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= 6.56D+01 5.54D+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= 9.75D+00 9.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-02 3.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-12 4.13D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-15 1.18D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005010105 0.002317767 0.003463114 2 6 -0.004989763 -0.002328630 0.003478196 3 1 0.001716488 -0.000592841 -0.002711044 4 1 0.001714713 0.000594713 -0.002707827 5 6 -0.039467652 0.011386670 0.013561775 6 1 -0.002432004 0.000900176 0.001299660 7 1 0.000380513 -0.000916534 0.000512407 8 6 -0.039274723 -0.011428165 0.013573048 9 1 -0.002414713 -0.000901176 0.001300418 10 1 0.000373254 0.000918426 0.000511683 11 6 0.042620272 -0.010914730 -0.015626123 12 1 0.001052888 0.000785291 0.000273823 13 1 0.001124055 0.000889868 -0.000769207 14 6 0.042434582 0.010968071 -0.015660744 15 1 0.001130425 -0.000879745 -0.000773534 16 1 0.001041770 -0.000799161 0.000274355 ------------------------------------------------------------------- Cartesian Forces: Max 0.042620272 RMS 0.013077453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 3.14645 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285392 -0.671733 0.307348 2 6 0 1.282687 0.676535 0.306685 3 1 0 1.959127 -1.238912 0.945841 4 1 0 1.954172 1.247051 0.944570 5 6 0 0.189558 -1.372780 -0.427243 6 1 0 0.223091 -2.461212 -0.324721 7 1 0 0.184180 -1.127003 -1.497755 8 6 0 0.183649 1.372508 -0.428098 9 1 0 0.213640 2.461214 -0.327240 10 1 0 0.178650 1.125328 -1.498310 11 6 0 -1.362703 -0.774266 0.142405 12 1 0 -2.118284 -1.195034 -0.530933 13 1 0 -1.510658 -1.197276 1.141256 14 6 0 -1.364407 0.770131 0.143511 15 1 0 -1.511316 1.191074 1.143407 16 1 0 -2.122759 1.190075 -0.527257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348270 0.000000 3 H 1.087789 2.129561 0.000000 4 H 2.129565 1.087785 2.485969 0.000000 5 C 1.493970 2.435831 2.243805 3.443726 0.000000 6 H 2.174910 3.371479 2.474301 4.284735 1.093764 7 H 2.162946 2.777673 3.022271 3.838483 1.098376 8 C 2.435906 1.494044 3.443769 2.243815 2.745294 9 H 3.371455 2.174811 4.284670 2.474094 3.835374 10 H 2.777536 2.162943 3.838438 3.022409 2.718060 11 C 2.655207 3.021571 3.449052 3.966213 1.758474 12 H 3.544231 3.971269 4.336828 4.972503 2.316998 13 H 2.964708 3.465609 3.475534 4.244816 2.319855 14 C 3.021133 2.653769 3.965586 3.447044 2.707884 15 H 3.462747 2.961639 4.241208 3.471639 3.454456 16 H 3.972202 3.543479 4.973107 4.334845 3.453265 6 7 8 9 10 6 H 0.000000 7 H 1.776974 0.000000 8 C 3.835316 2.718772 0.000000 9 H 4.922436 3.774424 1.093779 0.000000 10 H 3.773931 2.252338 1.098397 1.776857 0.000000 11 C 2.361935 2.281972 2.706532 3.629566 2.945534 12 H 2.669789 2.498142 3.449890 4.341371 3.405261 13 H 2.598559 3.137163 3.455045 4.302816 3.900713 14 C 3.630560 2.948049 1.756722 2.360423 2.280957 15 H 4.301484 3.901785 2.318503 2.598371 3.136714 16 H 4.344644 3.410672 2.315736 2.667313 2.498723 11 12 13 14 15 11 C 0.000000 12 H 1.096054 0.000000 13 H 1.094774 1.779166 0.000000 14 C 1.544398 2.210221 2.210786 0.000000 15 H 2.210577 2.977471 2.388351 1.094791 0.000000 16 H 2.210151 2.385115 2.976247 1.096075 1.779040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656979 4.0938269 2.5158582 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8177222900 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559610994 A.U. after 11 cycles Convg = 0.4070D-08 -V/T = 2.0075 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=4656098. 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= 6.39D+01 5.49D+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= 9.65D+00 1.03D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 3.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-12 4.31D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-15 1.13D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005711323 0.001773883 0.003105042 2 6 -0.005686500 -0.001786371 0.003120171 3 1 0.001603158 -0.000581382 -0.002778010 4 1 0.001602355 0.000582395 -0.002774454 5 6 -0.036461435 0.010399189 0.013153693 6 1 -0.002418689 0.000840684 0.001355915 7 1 0.000136864 -0.000874235 0.000612465 8 6 -0.036240312 -0.010417377 0.013147500 9 1 -0.002400225 -0.000840455 0.001355830 10 1 0.000132608 0.000876098 0.000609947 11 6 0.040238311 -0.009124457 -0.014810753 12 1 0.001250222 0.000724993 0.000153040 13 1 0.001340970 0.000874689 -0.000785660 14 6 0.040032575 0.009157339 -0.014829230 15 1 0.001343024 -0.000866418 -0.000788353 16 1 0.001238396 -0.000738575 0.000152857 ------------------------------------------------------------------- Cartesian Forces: Max 0.040238311 RMS 0.012226108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 3.43248 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282255 -0.670889 0.308825 2 6 0 1.279564 0.675684 0.308170 3 1 0 1.968967 -1.242687 0.929003 4 1 0 1.964009 1.250830 0.927753 5 6 0 0.171614 -1.367723 -0.420568 6 1 0 0.208406 -2.456342 -0.316243 7 1 0 0.184447 -1.132199 -1.494325 8 6 0 0.165827 1.367448 -0.421431 9 1 0 0.199071 2.456350 -0.318765 10 1 0 0.178900 1.130538 -1.494896 11 6 0 -1.342632 -0.778480 0.135015 12 1 0 -2.110456 -1.190920 -0.530511 13 1 0 -1.502039 -1.192076 1.136731 14 6 0 -1.344447 0.774356 0.136116 15 1 0 -1.502696 1.185916 1.138867 16 1 0 -2.115008 1.185877 -0.526838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346576 0.000000 3 H 1.087726 2.130929 0.000000 4 H 2.130931 1.087723 2.493523 0.000000 5 C 1.500372 2.436006 2.251100 3.447821 0.000000 6 H 2.175248 3.368510 2.474505 4.286350 1.094225 7 H 2.160866 2.777897 3.011518 3.835640 1.099359 8 C 2.436083 1.500422 3.447868 2.251079 2.735177 9 H 3.368498 2.175151 4.286296 2.474286 3.825526 10 H 2.777758 2.160879 3.835599 3.011696 2.719475 11 C 2.632835 3.003413 3.436946 3.959850 1.717214 12 H 3.533469 3.959777 4.332961 4.968897 2.291548 13 H 2.951162 3.451428 3.477584 4.245580 2.292847 14 C 3.003020 2.631497 3.959274 3.435054 2.682694 15 H 3.448572 2.948113 4.242005 3.473734 3.428736 16 H 3.960721 3.532797 4.969532 4.331100 3.429404 6 7 8 9 10 6 H 0.000000 7 H 1.772514 0.000000 8 C 3.825473 2.720236 0.000000 9 H 4.912701 3.776220 1.094236 0.000000 10 H 3.775685 2.262743 1.099375 1.772419 0.000000 11 C 2.329072 2.260938 2.681433 3.612048 2.935306 12 H 2.650344 2.489772 3.426165 4.322190 3.400052 13 H 2.575873 3.125744 3.429403 4.280567 3.891729 14 C 3.612948 2.937824 1.715676 2.327760 2.260012 15 H 4.279166 3.892790 2.291605 2.575792 3.125307 16 H 4.325316 3.405437 2.290477 2.648086 2.490425 11 12 13 14 15 11 C 0.000000 12 H 1.096624 0.000000 13 H 1.095403 1.774787 0.000000 14 C 1.552837 2.212119 2.211995 0.000000 15 H 2.211830 2.967414 2.377994 1.095415 0.000000 16 H 2.212083 2.376804 2.966118 1.096640 1.774683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904514 4.1605293 2.5397490 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7334484516 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.566526915 A.U. after 12 cycles Convg = 0.3379D-08 -V/T = 2.0074 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=4656098. 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= 6.25D+01 5.44D+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= 9.56D+00 1.06D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-02 3.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-08 2.44D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-12 4.54D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.71D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006217624 0.001277919 0.002666050 2 6 -0.006186161 -0.001291632 0.002680522 3 1 0.001437773 -0.000534169 -0.002763844 4 1 0.001438453 0.000534069 -0.002760108 5 6 -0.032002790 0.008883461 0.012183626 6 1 -0.002306503 0.000738863 0.001373005 7 1 -0.000052016 -0.000841725 0.000654959 8 6 -0.031764419 -0.008876173 0.012160534 9 1 -0.002287298 -0.000737235 0.001372282 10 1 -0.000052897 0.000844174 0.000650681 11 6 0.036308290 -0.006976983 -0.013400609 12 1 0.001350255 0.000649963 0.000048466 13 1 0.001453565 0.000844114 -0.000753868 14 6 0.036092242 0.006987186 -0.013404196 15 1 0.001451342 -0.000838286 -0.000755064 16 1 0.001337788 -0.000663546 0.000047563 ------------------------------------------------------------------- Cartesian Forces: Max 0.036308290 RMS 0.010905174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28603 NET REACTION COORDINATE UP TO THIS POINT = 3.71851 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278436 -0.670200 0.310224 2 6 0 1.275767 0.674986 0.309577 3 1 0 1.978978 -1.246592 0.910242 4 1 0 1.974029 1.254732 0.909018 5 6 0 0.154160 -1.363000 -0.413686 6 1 0 0.192804 -2.451661 -0.306567 7 1 0 0.183675 -1.137990 -1.490285 8 6 0 0.148516 1.362736 -0.414567 9 1 0 0.183606 2.451685 -0.309096 10 1 0 0.178134 1.136350 -1.490886 11 6 0 -1.322482 -0.781944 0.127579 12 1 0 -2.101182 -1.186777 -0.530655 13 1 0 -1.491813 -1.186401 1.131934 14 6 0 -1.324425 0.777820 0.128681 15 1 0 -1.492499 1.180270 1.134063 16 1 0 -2.105826 1.181637 -0.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345189 0.000000 3 H 1.087662 2.132550 0.000000 4 H 2.132549 1.087660 2.501329 0.000000 5 C 1.505993 2.436083 2.257498 3.451664 0.000000 6 H 2.175462 3.365764 2.474517 4.288095 1.094601 7 H 2.158509 2.778318 2.999573 3.832380 1.100258 8 C 2.436159 1.506014 3.451710 2.257441 2.725742 9 H 3.365765 2.175369 4.288053 2.474290 3.816233 10 H 2.778179 2.158546 3.832345 2.999798 2.721706 11 C 2.609717 2.984404 3.424631 3.952933 1.676623 12 H 3.520760 3.946636 4.327524 4.963967 2.265238 13 H 2.935295 3.435191 3.478385 4.245101 2.264808 14 C 2.984059 2.608505 3.952411 3.422889 2.657722 15 H 3.432351 2.932301 4.241569 3.474623 3.402240 16 H 3.947588 3.520186 4.964630 4.325815 3.405225 6 7 8 9 10 6 H 0.000000 7 H 1.768334 0.000000 8 C 3.816183 2.722505 0.000000 9 H 4.903356 3.779018 1.094608 0.000000 10 H 3.778445 2.274346 1.100268 1.768266 0.000000 11 C 2.296199 2.238920 2.656579 3.593793 2.924231 12 H 2.629167 2.478678 3.402152 4.302064 3.393264 13 H 2.551099 3.112176 3.403006 4.256674 3.881118 14 C 3.594576 2.926729 1.675351 2.295133 2.238129 15 H 4.255184 3.882151 2.263732 2.551183 3.111800 16 H 4.305014 3.398591 2.264397 2.627165 2.479439 11 12 13 14 15 11 C 0.000000 12 H 1.097058 0.000000 13 H 1.095897 1.770744 0.000000 14 C 1.559765 2.213079 2.211945 0.000000 15 H 2.211832 2.957143 2.366673 1.095906 0.000000 16 H 2.213084 2.368422 2.955782 1.097068 1.770669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6159951 4.2308097 2.5643268 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7210774161 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572562399 A.U. after 12 cycles Convg = 0.2696D-08 -V/T = 2.0072 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=4656098. 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= 6.14D+01 5.40D+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= 9.47D+00 1.08D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-02 4.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-12 4.60D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-15 1.04D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 59.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006418008 0.000834022 0.002148807 2 6 -0.006378125 -0.000847967 0.002161329 3 1 0.001221586 -0.000441953 -0.002647376 4 1 0.001224248 0.000440571 -0.002643707 5 6 -0.026041658 0.006785913 0.010582322 6 1 -0.002074811 0.000590594 0.001343968 7 1 -0.000163001 -0.000826420 0.000632150 8 6 -0.025806708 -0.006754304 0.010546374 9 1 -0.002055897 -0.000587611 0.001342968 10 1 -0.000160763 0.000829868 0.000626515 11 6 0.030681311 -0.004542002 -0.011351824 12 1 0.001325005 0.000562506 -0.000028611 13 1 0.001433448 0.000794344 -0.000668851 14 6 0.030473247 0.004530037 -0.011344953 15 1 0.001427699 -0.000791321 -0.000668964 16 1 0.001312428 -0.000576277 -0.000030146 ------------------------------------------------------------------- Cartesian Forces: Max 0.030681311 RMS 0.009086503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28601 NET REACTION COORDINATE UP TO THIS POINT = 4.00452 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273694 -0.669642 0.311531 2 6 0 1.271058 0.674418 0.310892 3 1 0 1.989464 -1.250524 0.888708 4 1 0 1.984545 1.258649 0.887512 5 6 0 0.137440 -1.358908 -0.406572 6 1 0 0.176121 -2.447403 -0.295040 7 1 0 0.182159 -1.145153 -1.485767 8 6 0 0.131962 1.358675 -0.407483 9 1 0 0.167082 2.447458 -0.297578 10 1 0 0.176647 1.143549 -1.486412 11 6 0 -1.302290 -0.784392 0.120103 12 1 0 -2.090530 -1.182460 -0.531327 13 1 0 -1.479986 -1.179924 1.126947 14 6 0 -1.304378 0.780252 0.121212 15 1 0 -1.480732 1.173805 1.129073 16 1 0 -2.095283 1.177198 -0.527677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344063 0.000000 3 H 1.087605 2.134334 0.000000 4 H 2.134331 1.087603 2.509178 0.000000 5 C 1.510574 2.436034 2.262629 3.455149 0.000000 6 H 2.175553 3.363303 2.474266 4.289947 1.094877 7 H 2.155885 2.779303 2.985898 3.828748 1.101069 8 C 2.436104 1.510566 3.455191 2.262538 2.717589 9 H 3.363319 2.175470 4.289921 2.474040 3.808042 10 H 2.779168 2.155951 3.828719 2.986178 2.725782 11 C 2.585634 2.964228 3.412283 3.945405 1.637155 12 H 3.505909 3.931616 4.320589 4.957656 2.238426 13 H 2.916855 3.416544 3.478337 4.243459 2.236019 14 C 2.963928 2.584579 3.944933 3.410732 2.633135 15 H 3.413727 2.913959 4.239977 3.474722 3.375103 16 H 3.932568 3.505458 4.958340 4.319072 3.381058 6 7 8 9 10 6 H 0.000000 7 H 1.764574 0.000000 8 C 3.807994 2.726604 0.000000 9 H 4.894870 3.784029 1.094880 0.000000 10 H 3.783425 2.288708 1.101074 1.764539 0.000000 11 C 2.263547 2.216428 2.632140 3.574684 2.912920 12 H 2.606458 2.465251 3.378191 4.281093 3.385646 13 H 2.524132 3.096806 3.375994 4.230840 3.869445 14 C 3.575318 2.915365 1.636204 2.262776 2.215824 15 H 4.229232 3.870421 2.235165 2.524444 3.096544 16 H 4.283822 3.390869 2.237856 2.604765 2.466165 11 12 13 14 15 11 C 0.000000 12 H 1.097334 0.000000 13 H 1.096247 1.767100 0.000000 14 C 1.564646 2.212709 2.210121 0.000000 15 H 2.210068 2.946314 2.353730 1.096252 0.000000 16 H 2.212757 2.359666 2.944893 1.097339 1.767061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6419012 4.3052938 2.5895929 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7825250635 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577420320 A.U. after 12 cycles Convg = 0.1967D-08 -V/T = 2.0069 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=4656084. 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= 6.05D+01 5.37D+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= 9.39D+00 1.10D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-02 3.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-12 4.44D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-15 9.81D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 58.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006133570 0.000438499 0.001543318 2 6 -0.006085441 -0.000450948 0.001551915 3 1 0.000949309 -0.000290403 -0.002392496 4 1 0.000954276 0.000287744 -0.002389297 5 6 -0.018619845 0.004079363 0.008306736 6 1 -0.001697432 0.000394424 0.001257423 7 1 -0.000177992 -0.000831489 0.000540931 8 6 -0.018419846 -0.004030175 0.008266892 9 1 -0.001680794 -0.000390505 0.001256753 10 1 -0.000173725 0.000836108 0.000534813 11 6 0.023240099 -0.001975059 -0.008645833 12 1 0.001146119 0.000461488 -0.000067560 13 1 0.001251594 0.000713465 -0.000528616 14 6 0.023068526 0.001945871 -0.008636959 15 1 0.001243967 -0.000713185 -0.000528408 16 1 0.001134754 -0.000475197 -0.000069612 ------------------------------------------------------------------- Cartesian Forces: Max 0.023240099 RMS 0.006766502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28593 NET REACTION COORDINATE UP TO THIS POINT = 4.29046 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267569 -0.669201 0.312661 2 6 0 1.264987 0.673966 0.312028 3 1 0 2.001111 -1.254128 0.862754 4 1 0 1.996261 1.262221 0.861589 5 6 0 0.122026 -1.356219 -0.399145 6 1 0 0.158192 -2.444171 -0.280070 7 1 0 0.180492 -1.155614 -1.480944 8 6 0 0.116729 1.356042 -0.400096 9 1 0 0.149332 2.444278 -0.282610 10 1 0 0.175036 1.154078 -1.481652 11 6 0 -1.282251 -0.785298 0.112599 12 1 0 -2.078671 -1.177694 -0.532451 13 1 0 -1.466580 -1.172041 1.121878 14 6 0 -1.284490 0.781121 0.113715 15 1 0 -1.467420 1.165909 1.123999 16 1 0 -2.083548 1.172267 -0.528828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343170 0.000000 3 H 1.087577 2.136053 0.000000 4 H 2.136049 1.087576 2.516353 0.000000 5 C 1.513582 2.435935 2.265782 3.458096 0.000000 6 H 2.175446 3.361303 2.473580 4.291762 1.095046 7 H 2.152987 2.781769 2.969390 3.824970 1.101794 8 C 2.435994 1.513553 3.458131 2.265676 2.712266 9 H 3.361333 2.175382 4.291754 2.473377 3.802382 10 H 2.781643 2.153089 3.824950 2.969736 2.734269 11 C 2.560290 2.942388 3.400441 3.937253 1.599946 12 H 3.488567 3.914312 4.312431 4.949909 2.211947 13 H 2.895385 3.394858 3.478328 4.240831 2.207057 14 C 2.942112 2.559423 3.936809 3.399132 2.609509 15 H 3.392059 2.892638 4.237397 3.474941 3.347751 16 H 3.915239 3.488271 4.950589 4.311171 3.357770 6 7 8 9 10 6 H 0.000000 7 H 1.761526 0.000000 8 C 3.802334 2.735089 0.000000 9 H 4.888458 3.794232 1.095046 0.000000 10 H 3.793611 2.309699 1.101795 1.761528 0.000000 11 C 2.231799 2.194569 2.608704 3.554685 2.902844 12 H 2.582870 2.450295 3.355163 4.259707 3.378955 13 H 2.494726 3.080227 3.348803 4.202562 3.857993 14 C 3.555124 2.905177 1.599360 2.231370 2.194199 15 H 4.200798 3.858861 2.206478 2.495328 3.080133 16 H 4.262148 3.383997 2.211689 2.581548 2.451410 11 12 13 14 15 11 C 0.000000 12 H 1.097429 0.000000 13 H 1.096445 1.763942 0.000000 14 C 1.566421 2.210251 2.205537 0.000000 15 H 2.205544 2.934268 2.337952 1.096448 0.000000 16 H 2.210332 2.349969 2.932791 1.097429 1.763942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6666838 4.3848077 2.6151827 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9083657461 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.580819897 A.U. after 11 cycles Convg = 0.4731D-08 -V/T = 2.0065 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=4656070. 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= 5.98D+01 5.35D+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= 9.30D+00 1.11D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-02 3.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-08 2.14D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-12 4.44D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 1.02D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 58.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005031254 0.000083973 0.000822467 2 6 -0.004980112 -0.000092213 0.000824552 3 1 0.000598565 -0.000057872 -0.001932999 4 1 0.000605547 0.000054312 -0.001930959 5 6 -0.010125361 0.000866673 0.005417386 6 1 -0.001145078 0.000162456 0.001091980 7 1 -0.000090515 -0.000850756 0.000391637 8 6 -0.009999418 -0.000814888 0.005387982 9 1 -0.001133944 -0.000158628 0.001092647 10 1 -0.000086319 0.000856406 0.000386484 11 6 0.014082970 0.000294505 -0.005373055 12 1 0.000789603 0.000338439 -0.000061062 13 1 0.000878482 0.000573667 -0.000339524 14 6 0.013983281 -0.000330086 -0.005373834 15 1 0.000871679 -0.000575262 -0.000340091 16 1 0.000781873 -0.000350728 -0.000063613 ------------------------------------------------------------------- Cartesian Forces: Max 0.014082970 RMS 0.004042758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28558 NET REACTION COORDINATE UP TO THIS POINT = 4.57604 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259378 -0.668878 0.313028 2 6 0 1.256892 0.673633 0.312390 3 1 0 2.015479 -1.255756 0.829634 4 1 0 2.010785 1.263792 0.828485 5 6 0 0.109750 -1.357721 -0.391074 6 1 0 0.139818 -2.444186 -0.256541 7 1 0 0.180426 -1.176044 -1.476155 8 6 0 0.104619 1.357633 -0.392063 9 1 0 0.131114 2.444374 -0.259034 10 1 0 0.175039 1.174658 -1.476944 11 6 0 -1.263691 -0.783765 0.105138 12 1 0 -2.066735 -1.172126 -0.533926 13 1 0 -1.452649 -1.161764 1.116932 14 6 0 -1.266049 0.779519 0.106239 15 1 0 -1.453608 1.155588 1.119013 16 1 0 -2.071723 1.166459 -0.530369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342513 0.000000 3 H 1.087656 2.136712 0.000000 4 H 2.136708 1.087656 2.519553 0.000000 5 C 1.513906 2.436636 2.265464 3.460287 0.000000 6 H 2.174751 3.360406 2.471891 4.292656 1.095176 7 H 2.150007 2.789082 2.947954 3.822875 1.102453 8 C 2.436672 1.513884 3.460308 2.265395 2.715359 9 H 3.360443 2.174724 4.292668 2.471767 3.804447 10 H 2.788981 2.150151 3.822883 2.948374 2.756142 11 C 2.534224 2.918955 3.391257 3.929111 1.569073 12 H 3.468951 3.894813 4.304737 4.941258 2.189049 13 H 2.871287 3.370101 3.481277 4.238148 2.180268 14 C 2.918630 2.533563 3.928622 3.390251 2.589968 15 H 3.367281 2.868751 4.234724 3.478237 3.322825 16 H 3.895641 3.468832 4.941858 4.303816 3.339118 6 7 8 9 10 6 H 0.000000 7 H 1.759912 0.000000 8 C 3.804396 2.756904 0.000000 9 H 4.888569 3.819849 1.095174 0.000000 10 H 3.819247 2.350708 1.102454 1.759948 0.000000 11 C 2.204007 2.177118 2.589414 3.535391 2.899715 12 H 2.562021 2.436707 3.336852 4.240894 3.379678 13 H 2.463125 3.064512 3.324080 4.172028 3.851808 14 C 3.535582 2.901807 1.568838 2.203913 2.177002 15 H 4.170075 3.852463 2.179964 2.464007 3.064612 16 H 4.242953 3.384377 2.189096 2.561090 2.438034 11 12 13 14 15 11 C 0.000000 12 H 1.097318 0.000000 13 H 1.096501 1.761403 0.000000 14 C 1.563286 2.204501 2.196565 0.000000 15 H 2.196611 2.919997 2.317353 1.096503 0.000000 16 H 2.204577 2.338593 2.918471 1.097316 1.761433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6827298 4.4677094 2.6376423 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9867820169 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.582625874 A.U. after 11 cycles Convg = 0.7650D-08 -V/T = 2.0061 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=4656070. 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= 5.93D+01 5.34D+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= 9.20D+00 1.11D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-02 4.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-08 2.21D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-12 4.17D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 9.99D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 58.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002498405 -0.000228914 -0.000038228 2 6 -0.002460933 0.000228925 -0.000044244 3 1 0.000117807 0.000253436 -0.001166589 4 1 0.000124347 -0.000256892 -0.001166786 5 6 -0.002330743 -0.002109073 0.002433586 6 1 -0.000445156 -0.000017284 0.000803318 7 1 0.000044389 -0.000832950 0.000261943 8 6 -0.002301232 0.002140426 0.002428334 9 1 -0.000442694 0.000018944 0.000806427 10 1 0.000045696 0.000838755 0.000259899 11 6 0.004469694 0.001073700 -0.002103132 12 1 0.000293172 0.000170030 -0.000031775 13 1 0.000318647 0.000322817 -0.000143044 14 6 0.004458006 -0.001100239 -0.002119723 15 1 0.000315650 -0.000324148 -0.000145069 16 1 0.000291756 -0.000177535 -0.000034917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004469694 RMS 0.001457098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28243 NET REACTION COORDINATE UP TO THIS POINT = 4.85846 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253331 -0.668743 0.309405 2 6 0 1.250962 0.673507 0.308733 3 1 0 2.031044 -1.250767 0.798389 4 1 0 2.026586 1.258762 0.797186 5 6 0 0.105441 -1.370193 -0.381206 6 1 0 0.129157 -2.452876 -0.214790 7 1 0 0.184165 -1.220993 -1.471225 8 6 0 0.100364 1.370199 -0.382184 9 1 0 0.120430 2.453158 -0.217065 10 1 0 0.178771 1.219905 -1.472084 11 6 0 -1.254936 -0.781800 0.098452 12 1 0 -2.060353 -1.168191 -0.538480 13 1 0 -1.449655 -1.152142 1.112031 14 6 0 -1.257302 0.777447 0.099473 15 1 0 -1.450726 1.145925 1.113980 16 1 0 -2.065318 1.162263 -0.535113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342252 0.000000 3 H 1.087518 2.133336 0.000000 4 H 2.133337 1.087521 2.509533 0.000000 5 C 1.512160 2.442324 2.261339 3.462775 0.000000 6 H 2.172942 3.362557 2.467544 4.289590 1.095654 7 H 2.149125 2.809882 2.926260 3.832673 1.102996 8 C 2.442317 1.512158 3.462765 2.261341 2.740397 9 H 3.362573 2.172953 4.289599 2.467533 3.826902 10 H 2.809871 2.149292 3.832778 2.926690 2.811406 11 C 2.519660 2.905453 3.392272 3.926895 1.557853 12 H 3.456712 3.882580 4.305063 4.937324 2.180873 13 H 2.860771 3.357322 3.496193 4.242149 2.166939 14 C 2.904963 2.519123 3.926240 3.391516 2.588529 15 H 3.354443 2.858448 4.238686 3.493535 3.314829 16 H 3.883198 3.456686 4.937725 4.304418 3.339045 6 7 8 9 10 6 H 0.000000 7 H 1.760452 0.000000 8 C 3.826846 2.811993 0.000000 9 H 4.906042 3.882829 1.095659 0.000000 10 H 3.882341 2.440904 1.103004 1.760508 0.000000 11 C 2.192334 2.174348 2.588232 3.529325 2.920432 12 H 2.559130 2.431186 3.337146 4.239491 3.404158 13 H 2.438239 3.057339 3.316238 4.150885 3.867302 14 C 3.529308 2.922102 1.557756 2.192338 2.174365 15 H 4.148859 3.867617 2.166723 2.439071 3.057526 16 H 4.241174 3.408283 2.181010 2.558331 2.432524 11 12 13 14 15 11 C 0.000000 12 H 1.097122 0.000000 13 H 1.096545 1.759942 0.000000 14 C 1.559249 2.199405 2.187598 0.000000 15 H 2.187637 2.908161 2.298068 1.096547 0.000000 16 H 2.199433 2.330461 2.906646 1.097120 1.759971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6617919 4.5201324 2.6360987 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2974893846 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583312626 A.U. after 11 cycles Convg = 0.2218D-08 -V/T = 2.0060 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=4656070. 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= 5.93D+01 5.36D+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= 9.13D+00 1.10D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-02 4.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-08 2.19D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-12 4.33D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-15 9.60D-09. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 57.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031077 -0.000250830 -0.000652968 2 6 0.000040432 0.000254929 -0.000656781 3 1 -0.000103317 0.000249305 -0.000405404 4 1 -0.000102107 -0.000251584 -0.000406723 5 6 -0.000042597 -0.002157385 0.001165200 6 1 -0.000066066 0.000181631 0.000424047 7 1 0.000021227 -0.000616176 0.000400476 8 6 -0.000044032 0.002167890 0.001167376 9 1 -0.000066040 -0.000184963 0.000426364 10 1 0.000019662 0.000619961 0.000404065 11 6 0.000189661 0.000009510 -0.000755048 12 1 0.000038455 0.000024961 -0.000085643 13 1 -0.000073882 0.000079112 -0.000083783 14 6 0.000193332 -0.000020107 -0.000767638 15 1 -0.000075109 -0.000079274 -0.000085363 16 1 0.000039306 -0.000026981 -0.000088178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167890 RMS 0.000583801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27054 NET REACTION COORDINATE UP TO THIS POINT = 5.12900 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254709 -0.668693 0.302449 2 6 0 1.252378 0.673466 0.301776 3 1 0 2.045302 -1.245008 0.776887 4 1 0 2.040938 1.253000 0.775678 5 6 0 0.104384 -1.383861 -0.369067 6 1 0 0.125169 -2.461345 -0.169795 7 1 0 0.186566 -1.269147 -1.463052 8 6 0 0.099292 1.383910 -0.370007 9 1 0 0.116392 2.461676 -0.171893 10 1 0 0.181078 1.268241 -1.463926 11 6 0 -1.255509 -0.781952 0.092235 12 1 0 -2.056793 -1.167064 -0.550633 13 1 0 -1.462872 -1.147533 1.105161 14 6 0 -1.257886 0.777539 0.093179 15 1 0 -1.464098 1.141309 1.106995 16 1 0 -2.061718 1.160995 -0.547494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342161 0.000000 3 H 1.087322 2.129555 0.000000 4 H 2.129555 1.087322 2.498012 0.000000 5 C 1.511835 2.449595 2.258242 3.466081 0.000000 6 H 2.170823 3.364523 2.462233 4.284909 1.095953 7 H 2.149062 2.832722 2.910809 3.848614 1.103049 8 C 2.449565 1.511830 3.466054 2.258256 2.767776 9 H 3.364517 2.170834 4.284902 2.462248 3.850606 10 H 2.832751 2.149219 3.848766 2.911209 2.870234 11 C 2.521549 2.907172 3.402723 3.933788 1.557049 12 H 3.455744 3.881335 4.312258 4.940365 2.179599 13 H 2.873827 3.366608 3.524848 4.260024 2.164599 14 C 2.906633 2.521065 3.933091 3.402074 2.596363 15 H 3.363824 2.871672 4.256686 3.522432 3.318942 16 H 3.881862 3.455746 4.940694 4.311733 3.346658 6 7 8 9 10 6 H 0.000000 7 H 1.760006 0.000000 8 C 3.850551 2.870727 0.000000 9 H 4.923029 3.948550 1.095956 0.000000 10 H 3.948128 2.537394 1.103053 1.760062 0.000000 11 C 2.189815 2.176202 2.596173 3.531713 2.947662 12 H 2.565376 2.423961 3.344966 4.246637 3.431163 13 H 2.423528 3.054693 3.320344 4.141416 3.890853 14 C 3.531624 2.949105 1.556971 2.189798 2.176231 15 H 4.139454 3.891032 2.164390 2.424226 3.054890 16 H 4.248114 3.434911 2.179715 2.564568 2.425177 11 12 13 14 15 11 C 0.000000 12 H 1.097108 0.000000 13 H 1.096662 1.759197 0.000000 14 C 1.559494 2.198688 2.184497 0.000000 15 H 2.184532 2.903034 2.288843 1.096665 0.000000 16 H 2.198697 2.328066 2.901583 1.097108 1.759225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6328867 4.5293154 2.6162672 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0159492812 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583654137 A.U. after 10 cycles Convg = 0.5952D-08 -V/T = 2.0060 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=4656070. 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= 5.94D+01 5.39D+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= 9.10D+00 1.09D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-08 2.20D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-12 4.28D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 9.18D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 57.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242606 -0.000122447 -0.000530132 2 6 0.000242845 0.000122898 -0.000528535 3 1 0.000002439 0.000080006 -0.000201432 4 1 0.000002502 -0.000080635 -0.000201347 5 6 -0.000026367 -0.001086353 0.000744366 6 1 -0.000026544 0.000274301 0.000216429 7 1 -0.000008464 -0.000329974 0.000405581 8 6 -0.000028614 0.001089196 0.000745410 9 1 -0.000025660 -0.000276769 0.000217106 10 1 -0.000009749 0.000332335 0.000407707 11 6 -0.000127105 -0.000084392 -0.000457075 12 1 0.000035496 0.000011928 -0.000074610 13 1 -0.000089661 0.000034849 -0.000102179 14 6 -0.000129413 0.000082789 -0.000462067 15 1 -0.000090604 -0.000035061 -0.000103702 16 1 0.000036292 -0.000012672 -0.000075519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089196 RMS 0.000341590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28411 NET REACTION COORDINATE UP TO THIS POINT = 5.41311 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258440 -0.668604 0.294826 2 6 0 1.256106 0.673370 0.294192 3 1 0 2.062505 -1.240677 0.751871 4 1 0 2.058154 1.248665 0.750736 5 6 0 0.103197 -1.395412 -0.355236 6 1 0 0.121386 -2.466917 -0.124707 7 1 0 0.188303 -1.314165 -1.452006 8 6 0 0.098079 1.395488 -0.356128 9 1 0 0.112597 2.467281 -0.126677 10 1 0 0.182701 1.313377 -1.452873 11 6 0 -1.258084 -0.782081 0.085493 12 1 0 -2.052290 -1.166116 -0.566782 13 1 0 -1.481638 -1.144060 1.096374 14 6 0 -1.260495 0.777645 0.086385 15 1 0 -1.483035 1.137828 1.098135 16 1 0 -2.057208 1.159967 -0.563837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341976 0.000000 3 H 1.087510 2.126811 0.000000 4 H 2.126809 1.087510 2.489346 0.000000 5 C 1.511760 2.455772 2.255774 3.469319 0.000000 6 H 2.168601 3.365185 2.457641 4.280540 1.096174 7 H 2.147874 2.853017 2.893978 3.862190 1.103063 8 C 2.455739 1.511753 3.469293 2.255792 2.790905 9 H 3.365174 2.168609 4.280531 2.457656 3.869461 10 H 2.853053 2.148033 3.862350 2.894375 2.923810 11 C 2.527764 2.912567 3.417701 3.945113 1.556761 12 H 3.456996 3.882070 4.321567 4.945985 2.177947 13 H 2.894229 3.382572 3.562157 4.286575 2.163805 14 C 2.912064 2.527319 3.944467 3.417112 2.603240 15 H 3.379968 2.892221 4.283461 3.559914 3.323511 16 H 3.882589 3.457028 4.946334 4.321131 3.352734 6 7 8 9 10 6 H 0.000000 7 H 1.759272 0.000000 8 C 3.869402 2.924262 0.000000 9 H 4.934207 4.007688 1.096175 0.000000 10 H 4.007294 2.627548 1.103066 1.759320 0.000000 11 C 2.187646 2.176937 2.603077 3.533007 2.972099 12 H 2.571456 2.413669 3.351160 4.252294 3.453726 13 H 2.410534 3.051537 3.324841 4.132702 3.912503 14 C 3.532894 2.973437 1.556686 2.187613 2.176956 15 H 4.130823 3.912654 2.163605 2.411151 3.051743 16 H 4.253633 3.457238 2.178044 2.570649 2.414770 11 12 13 14 15 11 C 0.000000 12 H 1.097136 0.000000 13 H 1.096761 1.758470 0.000000 14 C 1.559728 2.198129 2.182185 0.000000 15 H 2.182223 2.898992 2.281889 1.096765 0.000000 16 H 2.198131 2.326089 2.897606 1.097138 1.758498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6128294 4.5276434 2.5946689 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7017895558 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4912826. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583833063 A.U. after 11 cycles Convg = 0.2868D-08 -V/T = 2.0060 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=4656084. 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= 5.96D+01 5.41D+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= 9.07D+00 1.08D+00. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-02 3.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.13D-03. 47 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-08 2.21D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-12 4.15D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-15 8.74D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 57.97 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 0.000144203 -0.000127737 -0.000211571 2 6 0.000143389 0.000127650 -0.000210192 3 1 -0.000086021 0.000068833 -0.000130895 4 1 -0.000085681 -0.000069102 -0.000130536 5 6 0.000017744 -0.000472029 0.000215687 6 1 -0.000009934 0.000281571 0.000051102 7 1 -0.000012714 -0.000149844 0.000354031 8 6 0.000015440 0.000472974 0.000216240 9 1 -0.000009037 -0.000282954 0.000051416 10 1 -0.000013098 0.000150904 0.000354827 11 6 -0.000064147 -0.000087590 -0.000169332 12 1 0.000040248 0.000014692 -0.000008081 13 1 -0.000027735 0.000024842 -0.000101849 14 6 -0.000065859 0.000088012 -0.000169778 15 1 -0.000027947 -0.000025259 -0.000103183 16 1 0.000041149 -0.000014962 -0.000007885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472974 RMS 0.000166605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28594 NET REACTION COORDINATE UP TO THIS POINT = 5.69905 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.494560 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08927 -5.69905 2 -0.08909 -5.41311 3 -0.08874 -5.12900 4 -0.08806 -4.85846 5 -0.08626 -4.57604 6 -0.08286 -4.29046 7 -0.07800 -4.00452 8 -0.07197 -3.71851 9 -0.06505 -3.43248 10 -0.05754 -3.14645 11 -0.04969 -2.86041 12 -0.04175 -2.57437 13 -0.03395 -2.28833 14 -0.02652 -2.00229 15 -0.01969 -1.71625 16 -0.01366 -1.43020 17 -0.00862 -1.14416 18 -0.00472 -0.85811 19 -0.00201 -0.57208 20 -0.00047 -0.28607 21 0.00000 0.00000 22 -0.00041 0.28601 23 -0.00149 0.57200 24 -0.00304 0.85800 25 -0.00488 1.14401 26 -0.00688 1.43003 27 -0.00893 1.71606 28 -0.01095 2.00209 29 -0.01290 2.28814 30 -0.01475 2.57419 31 -0.01647 2.86024 32 -0.01807 3.14629 33 -0.01953 3.43235 34 -0.02086 3.71840 35 -0.02206 4.00446 36 -0.02314 4.29051 37 -0.02412 4.57655 38 -0.02499 4.86260 39 -0.02577 5.14865 40 -0.02646 5.43470 41 -0.02708 5.72075 42 -0.02763 6.00680 43 -0.02813 6.29285 44 -0.02856 6.57890 45 -0.02895 6.86496 46 -0.02930 7.15101 47 -0.02961 7.43706 48 -0.02989 7.72311 49 -0.03014 8.00915 50 -0.03036 8.29519 51 -0.03057 8.58122 52 -0.03075 8.86724 53 -0.03092 9.15326 54 -0.03108 9.43928 55 -0.03122 9.72528 56 -0.03136 10.01126 57 -0.03149 10.29727 58 -0.03161 10.58321 59 -0.03173 10.86919 60 -0.03183 11.15476 61 -0.03194 11.44019 62 -0.03204 11.72543 63 -0.03213 12.01032 64 -0.03221 12.29244 65 -0.03229 12.56756 66 -0.03236 12.85032 67 -0.03244 13.13283 68 -0.03253 13.41733 69 -0.03262 13.70270 70 -0.03271 13.98751 71 -0.03279 14.27004 72 -0.03285 14.55076 73 -0.03290 14.83288 74 -0.03294 15.11634 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 120 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258440 -0.668604 0.294826 2 6 0 1.256106 0.673370 0.294192 3 1 0 2.062505 -1.240677 0.751871 4 1 0 2.058154 1.248665 0.750736 5 6 0 0.103197 -1.395412 -0.355236 6 1 0 0.121386 -2.466917 -0.124707 7 1 0 0.188303 -1.314165 -1.452006 8 6 0 0.098079 1.395488 -0.356128 9 1 0 0.112597 2.467281 -0.126677 10 1 0 0.182701 1.313377 -1.452873 11 6 0 -1.258084 -0.782081 0.085493 12 1 0 -2.052290 -1.166116 -0.566782 13 1 0 -1.481638 -1.144060 1.096374 14 6 0 -1.260495 0.777645 0.086385 15 1 0 -1.483035 1.137828 1.098135 16 1 0 -2.057208 1.159967 -0.563837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341976 0.000000 3 H 1.087510 2.126811 0.000000 4 H 2.126809 1.087510 2.489346 0.000000 5 C 1.511760 2.455772 2.255774 3.469319 0.000000 6 H 2.168601 3.365185 2.457641 4.280540 1.096174 7 H 2.147874 2.853017 2.893978 3.862190 1.103063 8 C 2.455739 1.511753 3.469293 2.255792 2.790905 9 H 3.365174 2.168609 4.280531 2.457656 3.869461 10 H 2.853053 2.148033 3.862350 2.894375 2.923810 11 C 2.527764 2.912567 3.417701 3.945113 1.556761 12 H 3.456996 3.882070 4.321567 4.945985 2.177947 13 H 2.894229 3.382572 3.562157 4.286575 2.163805 14 C 2.912064 2.527319 3.944467 3.417112 2.603240 15 H 3.379968 2.892221 4.283461 3.559914 3.323511 16 H 3.882589 3.457028 4.946334 4.321131 3.352734 6 7 8 9 10 6 H 0.000000 7 H 1.759272 0.000000 8 C 3.869402 2.924262 0.000000 9 H 4.934207 4.007688 1.096175 0.000000 10 H 4.007294 2.627548 1.103066 1.759320 0.000000 11 C 2.187646 2.176937 2.603077 3.533007 2.972099 12 H 2.571456 2.413669 3.351160 4.252294 3.453726 13 H 2.410534 3.051537 3.324841 4.132702 3.912503 14 C 3.532894 2.973437 1.556686 2.187613 2.176956 15 H 4.130823 3.912654 2.163605 2.411151 3.051743 16 H 4.253633 3.457238 2.178044 2.570649 2.414770 11 12 13 14 15 11 C 0.000000 12 H 1.097136 0.000000 13 H 1.096761 1.758470 0.000000 14 C 1.559728 2.198129 2.182185 0.000000 15 H 2.182223 2.898992 2.281889 1.096765 0.000000 16 H 2.198131 2.326089 2.897606 1.097138 1.758498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6128294 4.5276434 2.5946689 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17567 -10.17561 -10.17368 -10.17359 -10.17064 Alpha occ. eigenvalues -- -10.16990 -0.82487 -0.73299 -0.73198 -0.61740 Alpha occ. eigenvalues -- -0.58881 -0.49843 -0.48950 -0.46695 -0.39658 Alpha occ. eigenvalues -- -0.39572 -0.39326 -0.37307 -0.37226 -0.31869 Alpha occ. eigenvalues -- -0.31368 -0.29756 -0.23443 Alpha virt. eigenvalues -- 0.02848 0.08863 0.11451 0.13130 0.14584 Alpha virt. eigenvalues -- 0.14974 0.16795 0.18483 0.19231 0.20727 Alpha virt. eigenvalues -- 0.21159 0.23272 0.24564 0.24975 0.31001 Alpha virt. eigenvalues -- 0.36520 0.41349 0.53234 0.54094 0.57794 Alpha virt. eigenvalues -- 0.59654 0.61887 0.62993 0.64711 0.64913 Alpha virt. eigenvalues -- 0.66561 0.66647 0.71450 0.71667 0.73738 Alpha virt. eigenvalues -- 0.80042 0.85175 0.86763 0.87484 0.87956 Alpha virt. eigenvalues -- 0.90081 0.90963 0.94315 0.96331 0.97308 Alpha virt. eigenvalues -- 0.98327 0.98413 0.99540 1.07594 1.17390 Alpha virt. eigenvalues -- 1.21385 1.24944 1.41133 1.43881 1.74631 Alpha virt. eigenvalues -- 1.98834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955669 0.648933 0.368179 -0.038293 0.364689 -0.031562 2 C 0.648933 4.955745 -0.038298 0.368191 -0.061984 0.005850 3 H 0.368179 -0.038298 0.599345 -0.006449 -0.045946 -0.005619 4 H -0.038293 0.368191 -0.006449 0.599331 0.005424 -0.000144 5 C 0.364689 -0.061984 -0.045946 0.005424 5.094471 0.367148 6 H -0.031562 0.005850 -0.005619 -0.000144 0.367148 0.614571 7 H -0.042898 -0.010285 0.003303 -0.000129 0.374799 -0.040430 8 C -0.062029 0.364651 0.005425 -0.045946 -0.017543 0.000252 9 H 0.005852 -0.031574 -0.000144 -0.005622 0.000252 -0.000006 10 H -0.010285 -0.042863 -0.000130 0.003305 0.002979 -0.000100 11 C -0.049064 -0.019058 0.003521 -0.000053 0.334685 -0.032889 12 H 0.005384 0.000449 -0.000134 0.000009 -0.034810 0.000071 13 H -0.002455 0.001719 0.000232 -0.000007 -0.041425 -0.006680 14 C -0.019011 -0.049120 -0.000054 0.003517 -0.048523 0.004970 15 H 0.001728 -0.002467 -0.000008 0.000235 0.002432 -0.000167 16 H 0.000450 0.005393 0.000009 -0.000134 0.002694 -0.000139 7 8 9 10 11 12 1 C -0.042898 -0.062029 0.005852 -0.010285 -0.049064 0.005384 2 C -0.010285 0.364651 -0.031574 -0.042863 -0.019058 0.000449 3 H 0.003303 0.005425 -0.000144 -0.000130 0.003521 -0.000134 4 H -0.000129 -0.045946 -0.005622 0.003305 -0.000053 0.000009 5 C 0.374799 -0.017543 0.000252 0.002979 0.334685 -0.034810 6 H -0.040430 0.000252 -0.000006 -0.000100 -0.032889 0.000071 7 H 0.615463 0.002982 -0.000100 0.003961 -0.043085 -0.005654 8 C 0.002982 5.094469 0.367153 0.374748 -0.048505 0.002673 9 H -0.000100 0.367153 0.614572 -0.040424 0.004972 -0.000139 10 H 0.003961 0.374748 -0.040424 0.615496 -0.004757 0.000867 11 C -0.043085 -0.048505 0.004972 -0.004757 5.100923 0.365472 12 H -0.005654 0.002673 -0.000139 0.000867 0.365472 0.624926 13 H 0.005698 0.002451 -0.000167 -0.000010 0.379496 -0.039642 14 C -0.004735 0.334796 -0.032884 -0.043088 0.325737 -0.037481 15 H -0.000010 -0.041465 -0.006659 0.005703 -0.038086 0.004617 16 H 0.000857 -0.034806 0.000050 -0.005627 -0.037473 -0.009196 13 14 15 16 1 C -0.002455 -0.019011 0.001728 0.000450 2 C 0.001719 -0.049120 -0.002467 0.005393 3 H 0.000232 -0.000054 -0.000008 0.000009 4 H -0.000007 0.003517 0.000235 -0.000134 5 C -0.041425 -0.048523 0.002432 0.002694 6 H -0.006680 0.004970 -0.000167 -0.000139 7 H 0.005698 -0.004735 -0.000010 0.000857 8 C 0.002451 0.334796 -0.041465 -0.034806 9 H -0.000167 -0.032884 -0.006659 0.000050 10 H -0.000010 -0.043088 0.005703 -0.005627 11 C 0.379496 0.325737 -0.038086 -0.037473 12 H -0.039642 -0.037481 0.004617 -0.009196 13 H 0.612654 -0.038065 -0.010385 0.004606 14 C -0.038065 5.100833 0.379502 0.365452 15 H -0.010385 0.379502 0.612682 -0.039637 16 H 0.004606 0.365452 -0.039637 0.624917 Mulliken atomic charges: 1 1 C -0.095285 2 C -0.095283 3 H 0.116767 4 H 0.116767 5 C -0.299342 6 H 0.124876 7 H 0.140262 8 C -0.299305 9 H 0.124869 10 H 0.140223 11 C -0.241836 12 H 0.122588 13 H 0.131981 14 C -0.241849 15 H 0.131984 16 H 0.122584 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021482 2 C 0.021484 5 C -0.034205 8 C -0.034213 11 C 0.012733 14 C 0.012719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.024679 2 C -0.024748 3 H -0.002079 4 H -0.002060 5 C 0.101095 6 H -0.039494 7 H -0.044885 8 C 0.101118 9 H -0.039500 10 H -0.044882 11 C 0.106600 12 H -0.051727 13 H -0.044825 14 C 0.106612 15 H -0.044822 16 H -0.051724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026759 2 C -0.026808 3 H 0.000000 4 H 0.000000 5 C 0.016716 6 H 0.000000 7 H 0.000000 8 C 0.016737 9 H 0.000000 10 H 0.000000 11 C 0.010048 12 H 0.000000 13 H 0.000000 14 C 0.010066 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 551.4484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2515 Y= -0.0007 Z= -0.1039 Tot= 0.2721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3800 YY= -36.8903 ZZ= -38.5707 XY= -0.0023 XZ= 0.8736 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4330 YY= 1.0567 ZZ= -0.6237 XY= -0.0023 XZ= 0.8736 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3987 YYY= 0.0157 ZZZ= -0.8300 XYY= 2.5982 XXY= -0.0013 XXZ= 2.4951 XZZ= -0.2452 YZZ= -0.0032 YYZ= 1.3621 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.2718 YYYY= -326.2857 ZZZZ= -90.9009 XXXY= -0.0199 XXXZ= -1.6328 YYYX= -0.0054 YYYZ= -0.0002 ZZZX= -12.4482 ZZZY= -0.0046 XXYY= -108.7470 XXZZ= -69.7098 YYZZ= -71.0255 XXYZ= 0.0026 YYXZ= -1.4146 ZZXY= 0.0001 N-N= 2.357017895558D+02 E-N=-1.014464506137D+03 KE= 2.331902187787D+02 Exact polarizability: 58.039 -0.017 68.945 4.860 0.002 46.931 Approx polarizability: 72.768 -0.045 99.836 7.119 -0.002 66.076 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144203 -0.000127737 -0.000211571 2 6 0.000143389 0.000127650 -0.000210192 3 1 -0.000086021 0.000068833 -0.000130895 4 1 -0.000085681 -0.000069102 -0.000130536 5 6 0.000017744 -0.000472029 0.000215687 6 1 -0.000009934 0.000281571 0.000051102 7 1 -0.000012714 -0.000149844 0.000354031 8 6 0.000015440 0.000472974 0.000216240 9 1 -0.000009037 -0.000282954 0.000051416 10 1 -0.000013098 0.000150904 0.000354827 11 6 -0.000064147 -0.000087590 -0.000169332 12 1 0.000040248 0.000014692 -0.000008081 13 1 -0.000027735 0.000024842 -0.000101849 14 6 -0.000065859 0.000088012 -0.000169778 15 1 -0.000027947 -0.000025259 -0.000103183 16 1 0.000041149 -0.000014962 -0.000007885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472974 RMS 0.000166605 This type of calculation cannot be archived. IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 5 hours 25 minutes 53.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 22:22:18 2013.