Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84297/Gau-1638.inp" -scrdir="/home/scan-user-1/run/84297/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1639. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5830283.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/6-31g(d) geom=connectivity g enchk ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------------- Chair IRC N150 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97817 1.20548 -0.25643 C 1.41257 -0.00124 0.27771 H 0.824 1.27802 -1.31712 H 1.30304 2.12464 0.19896 H 1.80439 -0.00177 1.27967 C 0.97609 -1.20682 -0.25707 H 1.2989 -2.12693 0.19779 H 0.8219 -1.2779 -1.31782 C -0.9763 1.20689 0.25647 C -1.41259 0.0009 -0.27772 H -0.82188 1.27884 1.31712 H -1.29973 2.12648 -0.19895 H -1.80428 0.00092 -1.27973 C -0.97795 -1.20533 0.25706 H -1.30236 -2.12485 -0.19787 H -0.82395 -1.27672 1.31778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976090 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821900 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977953 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074285 2.127536 0.000000 4 H 1.076004 2.130159 1.801318 0.000000 5 H 2.121246 1.075844 3.056523 2.437397 0.000000 6 C 2.412296 1.389215 2.705781 3.378384 2.121269 7 H 3.378481 2.130226 3.756884 4.251574 2.437680 8 H 2.705208 2.127080 2.555927 3.756253 3.056261 9 C 2.020651 2.677077 2.392134 2.457842 3.200003 10 C 2.677163 2.879243 2.777356 3.480255 3.574128 11 H 2.391994 2.777008 3.106141 2.545774 2.922099 12 H 2.457717 3.480084 2.545658 2.633011 4.043675 13 H 3.200021 3.574039 2.922365 4.043782 4.424138 14 C 3.146754 2.676725 3.448485 4.036706 3.199328 15 H 4.036746 3.479471 4.165768 5.000375 4.042576 16 H 3.447764 2.776802 4.023071 4.164745 2.921491 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074250 1.801511 0.000000 9 C 3.146669 4.036626 3.447623 0.000000 10 C 2.676711 3.479359 2.776702 1.389288 0.000000 11 H 3.448082 4.165323 4.022668 1.074242 2.127341 12 H 4.036534 5.000181 4.164495 1.075951 2.130039 13 H 3.199205 4.042345 2.921244 2.121277 1.075847 14 C 2.020547 2.457020 2.392690 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378344 2.130098 16 H 2.392738 2.546325 3.107283 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801472 0.000000 13 H 3.056435 2.437350 0.000000 14 C 2.705397 3.378229 2.121213 0.000000 15 H 3.756479 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756142 3.056213 1.074221 1.801494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909770 4.0331431 2.4715404 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566508673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590165. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.892819141 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560999. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.91D-02 9.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.37D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-05 1.90D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-07 8.71D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-09 5.58D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-12 5.04D-07. 37 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-14 3.98D-08. 2 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 309 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22723 -11.22721 -11.22713 -11.22710 -11.20622 Alpha occ. eigenvalues -- -11.20620 -1.09626 -1.02871 -0.95250 -0.86881 Alpha occ. eigenvalues -- -0.76460 -0.74679 -0.64975 -0.62728 -0.60477 Alpha occ. eigenvalues -- -0.56932 -0.53003 -0.51040 -0.50463 -0.50401 Alpha occ. eigenvalues -- -0.48071 -0.33392 -0.27682 Alpha virt. eigenvalues -- 0.14066 0.20074 0.25675 0.25907 0.27632 Alpha virt. eigenvalues -- 0.29624 0.30730 0.32023 0.34102 0.34552 Alpha virt. eigenvalues -- 0.35526 0.36026 0.38308 0.47422 0.49180 Alpha virt. eigenvalues -- 0.53289 0.54070 0.69952 0.70530 0.71858 Alpha virt. eigenvalues -- 0.72533 0.79704 0.80991 0.83299 0.84839 Alpha virt. eigenvalues -- 0.85254 0.90323 0.92740 0.96555 1.03230 Alpha virt. eigenvalues -- 1.06161 1.07681 1.09480 1.12615 1.14841 Alpha virt. eigenvalues -- 1.15348 1.16184 1.17582 1.21890 1.22094 Alpha virt. eigenvalues -- 1.22843 1.23406 1.25912 1.32710 1.40958 Alpha virt. eigenvalues -- 1.44990 1.47428 1.49543 1.62001 1.66964 Alpha virt. eigenvalues -- 1.67421 1.83165 1.83974 1.84038 2.02071 Alpha virt. eigenvalues -- 2.03737 2.04403 2.09589 2.09636 2.20207 Alpha virt. eigenvalues -- 2.30401 2.34122 2.35663 2.39811 2.40734 Alpha virt. eigenvalues -- 2.41526 2.56493 2.59921 2.60509 2.61151 Alpha virt. eigenvalues -- 2.62733 2.64289 2.67162 2.84857 2.88406 Alpha virt. eigenvalues -- 2.94890 2.94906 3.14588 3.17797 3.23240 Alpha virt. eigenvalues -- 3.26135 4.59995 4.69393 4.71481 4.84828 Alpha virt. eigenvalues -- 4.85024 4.93741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146592 0.536689 0.401720 0.392055 -0.043534 -0.063770 2 C 0.536689 4.961365 -0.039363 -0.036386 0.404239 0.536681 3 H 0.401720 -0.039363 0.505713 -0.028417 0.003436 -0.001836 4 H 0.392055 -0.036386 -0.028417 0.500949 -0.003795 0.004018 5 H -0.043534 0.404239 0.003436 -0.003795 0.518793 -0.043535 6 C -0.063770 0.536681 -0.001836 0.004018 -0.043535 5.146572 7 H 0.004017 -0.036368 -0.000094 -0.000121 -0.003791 0.392052 8 H -0.001843 -0.039411 0.002207 -0.000094 0.003439 0.401737 9 C 0.137931 -0.050184 -0.024775 -0.011962 -0.000463 -0.027159 10 C -0.050173 -0.059922 -0.008142 0.001778 -0.000112 -0.050205 11 H -0.024781 -0.008145 0.001592 -0.001136 0.000662 0.000783 12 H -0.011969 0.001777 -0.001136 -0.000813 -0.000037 0.000379 13 H -0.000463 -0.000113 0.000662 -0.000037 0.000013 -0.000464 14 C -0.027153 -0.050201 0.000782 0.000379 -0.000464 0.137917 15 H 0.000379 0.001779 -0.000035 0.000000 -0.000037 -0.011996 16 H 0.000781 -0.008145 0.000002 -0.000035 0.000663 -0.024735 7 8 9 10 11 12 1 C 0.004017 -0.001843 0.137931 -0.050173 -0.024781 -0.011969 2 C -0.036368 -0.039411 -0.050184 -0.059922 -0.008145 0.001777 3 H -0.000094 0.002207 -0.024775 -0.008142 0.001592 -0.001136 4 H -0.000121 -0.000094 -0.011962 0.001778 -0.001136 -0.000813 5 H -0.003791 0.003439 -0.000463 -0.000112 0.000662 -0.000037 6 C 0.392052 0.401737 -0.027159 -0.050205 0.000783 0.000379 7 H 0.500858 -0.028385 0.000379 0.001779 -0.000035 0.000000 8 H -0.028385 0.505682 0.000781 -0.008146 0.000002 -0.000035 9 C 0.000379 0.000781 5.146575 0.536705 0.401730 0.392062 10 C 0.001779 -0.008146 0.536705 4.961357 -0.039383 -0.036392 11 H -0.000035 0.000002 0.401730 -0.039383 0.505688 -0.028389 12 H 0.000000 -0.000035 0.392062 -0.036392 -0.028389 0.500905 13 H -0.000037 0.000663 -0.043533 0.404241 0.003437 -0.003794 14 C -0.012001 -0.024738 -0.063780 0.536683 -0.001838 0.004020 15 H -0.000820 -0.001131 0.004020 -0.036380 -0.000094 -0.000121 16 H -0.001131 0.001588 -0.001847 -0.039406 0.002208 -0.000094 13 14 15 16 1 C -0.000463 -0.027153 0.000379 0.000781 2 C -0.000113 -0.050201 0.001779 -0.008145 3 H 0.000662 0.000782 -0.000035 0.000002 4 H -0.000037 0.000379 0.000000 -0.000035 5 H 0.000013 -0.000464 -0.000037 0.000663 6 C -0.000464 0.137917 -0.011996 -0.024735 7 H -0.000037 -0.012001 -0.000820 -0.001131 8 H 0.000663 -0.024738 -0.001131 0.001588 9 C -0.043533 -0.063780 0.004020 -0.001847 10 C 0.404241 0.536683 -0.036380 -0.039406 11 H 0.003437 -0.001838 -0.000094 0.002208 12 H -0.003794 0.004020 -0.000121 -0.000094 13 H 0.518810 -0.043541 -0.003794 0.003440 14 C -0.043541 5.146578 0.392057 0.401736 15 H -0.003794 0.392057 0.500878 -0.028385 16 H 0.003440 0.401736 -0.028385 0.505675 Mulliken charges: 1 1 C -0.396479 2 C -0.114293 3 H 0.187682 4 H 0.183617 5 H 0.164523 6 C -0.396439 7 H 0.183696 8 H 0.187684 9 C -0.396480 10 C -0.114282 11 H 0.187697 12 H 0.183637 13 H 0.164509 14 C -0.396438 15 H 0.183681 16 H 0.187684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025180 2 C 0.050231 6 C -0.025059 9 C -0.025146 10 C 0.050227 14 C -0.025073 APT charges: 1 1 C -0.958876 2 C -0.389081 3 H 0.390824 4 H 0.532495 5 H 0.460002 6 C -0.958468 7 H 0.532418 8 H 0.390674 9 C -0.958696 10 C -0.388952 11 H 0.390651 12 H 0.532451 13 H 0.459948 14 C -0.958508 15 H 0.532415 16 H 0.390703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035557 2 C 0.070920 6 C -0.035375 9 C -0.035594 10 C 0.070996 14 C -0.035390 Electronic spatial extent (au): = 569.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0012 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7081 YY= -35.5107 ZZ= -36.5222 XY= 0.0066 XZ= 1.9590 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1278 YY= 3.0696 ZZ= 2.0582 XY= 0.0066 XZ= 1.9590 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0082 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.0003 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0007 YYZ= -0.0013 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.6402 YYYY= -311.1983 ZZZZ= -89.3692 XXXY= 0.0432 XXXZ= 12.2735 YYYX= 0.0141 YYYZ= -0.0130 ZZZX= 2.2998 ZZZY= -0.0030 XXYY= -112.2785 XXZZ= -73.8623 YYZZ= -69.4038 XXYZ= -0.0040 YYXZ= 4.0169 ZZXY= 0.0024 N-N= 2.317566508673D+02 E-N=-1.005398290027D+03 KE= 2.328401724046D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.530 0.001 71.187 5.319 -0.005 49.398 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614212 -0.000273739 0.000941772 2 6 0.004686191 0.000076281 -0.002765806 3 1 0.000887117 0.000592948 -0.000913624 4 1 0.001245969 0.001028581 -0.000153927 5 1 -0.000155800 -0.000004128 0.002004204 6 6 -0.000652089 0.000262777 0.001002279 7 1 0.001302084 -0.001040361 -0.000177791 8 1 0.000832792 -0.000661296 -0.000927460 9 6 0.000627872 -0.000313186 -0.000970361 10 6 -0.004670592 0.000085445 0.002745281 11 1 -0.000896907 0.000635829 0.000939650 12 1 -0.001255579 0.001076224 0.000169597 13 1 0.000148085 0.000002973 -0.001999549 14 6 0.000627659 0.000242081 -0.001024494 15 1 -0.001286134 -0.001050498 0.000181716 16 1 -0.000826456 -0.000659931 0.000948513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686191 RMS 0.001383544 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 0.3069 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 1.000313 1.201987 -0.259563 2 6 0 1.412580 0.005606 0.277711 3 1 0 0.812448 1.275833 -1.314245 4 1 0 1.301622 2.125791 0.201861 5 1 0 1.804413 0.001883 1.279661 6 6 0 0.953947 -1.210273 -0.253922 7 1 0 1.300392 -2.125780 0.194891 8 1 0 0.833403 -1.280122 -1.320662 9 6 0 -0.998446 1.203429 0.259605 10 6 0 -1.412586 0.007742 -0.277719 11 1 0 -0.810334 1.276634 1.314245 12 1 0 -1.298281 2.127633 -0.201856 13 1 0 -1.804299 0.004576 -1.279721 14 6 0 -0.955814 -1.208814 0.253904 15 1 0 -1.303832 -2.123694 -0.194972 16 1 0 -0.835463 -1.278914 1.320620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374757 0.000000 3 H 1.073825 2.123196 0.000000 4 H 1.075692 2.124442 1.805630 0.000000 5 H 2.110933 1.075849 3.055372 2.434223 0.000000 6 C 2.412712 1.404044 2.706480 3.384958 2.131781 7 H 3.372034 2.135943 3.753206 4.251578 2.440843 8 H 2.704562 2.131510 2.556049 3.759993 3.057462 9 C 2.065084 2.692240 2.400329 2.478789 3.215625 10 C 2.692328 2.879248 2.762827 3.476068 3.574150 11 H 2.400184 2.762474 3.089075 2.533540 2.909138 12 H 2.478646 3.475882 2.533407 2.631062 4.042328 13 H 3.215643 3.574060 2.909407 4.042447 4.424166 14 C 3.146751 2.661705 3.429185 4.027197 3.183837 15 H 4.046407 3.483712 4.157908 5.000400 4.043985 16 H 3.467264 2.791299 4.023041 4.172622 2.934461 6 7 8 9 10 6 C 0.000000 7 H 1.076852 0.000000 8 H 1.075799 1.797253 0.000000 9 C 3.146666 4.046292 3.467123 0.000000 10 C 2.661692 3.483609 2.791199 1.374735 0.000000 11 H 3.428781 4.157468 4.022637 1.073783 2.123003 12 H 4.027016 5.000204 4.172361 1.075639 2.124325 13 H 3.183716 4.043762 2.934212 2.110965 1.075852 14 C 1.976126 2.436139 2.384458 2.412627 1.404021 15 H 2.436264 2.633246 2.558626 3.371892 2.135813 16 H 2.384509 2.558578 3.124338 2.704505 2.131489 11 12 13 14 15 11 H 0.000000 12 H 1.805783 0.000000 13 H 3.055284 2.434177 0.000000 14 C 2.706093 3.384802 2.131725 0.000000 15 H 3.752800 4.251336 2.440632 1.076853 0.000000 16 H 2.555679 3.759880 3.057412 1.075771 1.797233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909106 4.0323404 2.4712202 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7549459012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000078 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.894209374 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561121. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.79D-02 9.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-05 1.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.46D-07 8.23D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-09 5.36D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.78D-12 5.08D-07. 37 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 307 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013760750 -0.001866173 -0.001466126 2 6 0.004718548 0.004238136 -0.002471297 3 1 0.000242216 0.000416593 -0.000381131 4 1 0.001218969 0.000944897 -0.000083437 5 1 -0.000091270 0.000198877 0.001992535 6 6 -0.015427670 -0.002384029 0.002931697 7 1 0.001360139 -0.000830840 -0.000401925 8 1 0.001368915 -0.000735502 -0.000695496 9 6 -0.013749750 -0.001884280 0.001438230 10 6 -0.004697923 0.004246199 0.002450911 11 1 -0.000252188 0.000458532 0.000406794 12 1 -0.001227495 0.000992178 0.000098843 13 1 0.000083832 0.000206093 -0.001987908 14 6 0.015399197 -0.002426603 -0.002953742 15 1 -0.001343417 -0.000840896 0.000405758 16 1 -0.001362854 -0.000733184 0.000716293 ------------------------------------------------------------------- Cartesian Forces: Max 0.015427670 RMS 0.004589512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 1 Maximum DWI gradient std dev = 0.025378209 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999248 1.202922 -0.258997 2 6 0 1.416345 0.005251 0.276675 3 1 0 0.820220 1.279091 -1.316015 4 1 0 1.309349 2.127237 0.199002 5 1 0 1.799918 0.001746 1.284450 6 6 0 0.955043 -1.210850 -0.253622 7 1 0 1.307765 -2.127155 0.192309 8 1 0 0.839050 -1.283530 -1.321636 9 6 0 -0.997375 1.204371 0.259034 10 6 0 -1.416343 0.007394 -0.276695 11 1 0 -0.818192 1.280121 1.316055 12 1 0 -1.306047 2.129205 -0.198876 13 1 0 -1.799867 0.004485 -1.284489 14 6 0 -0.956921 -1.209405 0.253601 15 1 0 -1.311085 -2.125138 -0.192363 16 1 0 -0.841078 -1.282295 1.321616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376710 0.000000 3 H 1.074775 2.124781 0.000000 4 H 1.077164 2.126101 1.803850 0.000000 5 H 2.113320 1.078309 3.058404 2.436506 0.000000 6 C 2.414183 1.404606 2.710473 3.387215 2.133043 7 H 3.374652 2.136835 3.757027 4.254397 2.442787 8 H 2.708747 2.132797 2.562696 3.763887 3.060537 9 C 2.062732 2.695227 2.406244 2.485208 3.212885 10 C 2.695308 2.886234 2.774817 3.485602 3.575128 11 H 2.406208 2.774664 3.100352 2.547909 2.913716 12 H 2.485156 3.485506 2.547882 2.645488 4.046400 13 H 3.212932 3.575088 2.913841 4.046486 4.422432 14 C 3.147805 2.666142 3.437228 4.033874 3.182719 15 H 4.051921 3.492482 4.170591 5.010243 4.047586 16 H 3.472960 2.801007 4.034565 4.184437 2.936836 6 7 8 9 10 6 C 0.000000 7 H 1.078370 0.000000 8 H 1.076750 1.795391 0.000000 9 C 3.147705 4.051813 3.472841 0.000000 10 C 2.666106 3.492425 2.800926 1.376697 0.000000 11 H 3.437031 4.170375 4.034374 1.074774 2.124728 12 H 4.033794 5.010154 4.184351 1.077162 2.126100 13 H 3.182649 4.047493 2.936707 2.113335 1.078308 14 C 1.978101 2.444346 2.390059 2.414122 1.404594 15 H 2.444383 2.646952 2.570340 3.374582 2.136793 16 H 2.390090 2.570341 3.132031 2.708694 2.132798 11 12 13 14 15 11 H 0.000000 12 H 1.803874 0.000000 13 H 3.058392 2.436565 0.000000 14 C 2.710313 3.387173 2.133028 0.000000 15 H 3.756868 4.254351 2.442733 1.078370 0.000000 16 H 2.562525 3.763832 3.060534 1.076750 1.795389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5843439 4.0208951 2.4652539 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4932222209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.10D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.894259796 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 0.014227277 -0.001179483 -0.001720219 2 6 0.002870005 0.004061408 -0.000663018 3 1 -0.000228401 0.000006429 0.000183490 4 1 0.000359110 0.000041280 0.000037091 5 1 -0.000190256 0.000193244 0.000103111 6 6 -0.013458376 -0.002974920 0.002352286 7 1 0.000417939 0.000090117 -0.000235301 8 1 0.000843421 -0.000250334 -0.000066908 9 6 -0.014229414 -0.001142010 0.001723604 10 6 -0.002859860 0.004067442 0.000658354 11 1 0.000224506 0.000013525 -0.000183424 12 1 -0.000360079 0.000043935 -0.000034841 13 1 0.000187273 0.000195474 -0.000102501 14 6 0.013450701 -0.003005234 -0.002354774 15 1 -0.000411749 0.000086698 0.000236293 16 1 -0.000842097 -0.000247570 0.000066757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229414 RMS 0.004226605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016559 Magnitude of corrector gradient = 0.0292913139 Magnitude of analytic gradient = 0.0292827799 Magnitude of difference = 0.0001631103 Angle between gradients (degrees)= 0.3187 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006443 at pt 1 Maximum DWI gradient std dev = 0.040977914 at pt 12 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 = 0.29761 NET REACTION COORDINATE UP TO THIS POINT = 0.29761 # OF POINTS ALONG THE PATH = 1 # 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 1.021892 1.200603 -0.261872 2 6 0 1.418710 0.011636 0.276149 3 1 0 0.811626 1.278040 -1.312432 4 1 0 1.312976 2.128230 0.201011 5 1 0 1.799981 0.005222 1.284879 6 6 0 0.933423 -1.215046 -0.249938 7 1 0 1.311872 -2.125815 0.189322 8 1 0 0.850988 -1.286887 -1.322965 9 6 0 -1.020026 1.202100 0.261912 10 6 0 -1.418696 0.013786 -0.276170 11 1 0 -0.809627 1.279113 1.312474 12 1 0 -1.309672 2.130217 -0.200886 13 1 0 -1.799950 0.007982 -1.284909 14 6 0 -0.935308 -1.213640 0.249914 15 1 0 -1.315139 -2.123819 -0.189369 16 1 0 -0.853007 -1.285621 1.322940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364028 0.000000 3 H 1.074191 2.120358 0.000000 4 H 1.076792 2.120565 1.806844 0.000000 5 H 2.103995 1.078400 3.056622 2.432922 0.000000 6 C 2.417298 1.420218 2.712785 3.394836 2.143745 7 H 3.369380 2.141881 3.753897 4.254062 2.445366 8 H 2.709748 2.136734 2.565250 3.768150 3.061206 9 C 2.108028 2.713824 2.416459 2.510841 3.229771 10 C 2.713893 2.890663 2.765233 3.487206 3.577266 11 H 2.416442 2.765132 3.085222 2.542006 2.904069 12 H 2.510796 3.487122 2.541977 2.653263 4.048833 13 H 3.229821 3.577246 2.904157 4.048915 4.423045 14 C 3.149782 2.653939 3.420697 4.028060 3.168373 15 H 4.064327 3.500115 4.166178 5.013911 4.050950 16 H 3.494022 2.817685 4.035907 4.195782 2.950606 6 7 8 9 10 6 C 0.000000 7 H 1.079664 0.000000 8 H 1.078583 1.789756 0.000000 9 C 3.149691 4.064239 3.493935 0.000000 10 C 2.653899 3.500082 2.817622 1.364024 0.000000 11 H 3.420554 4.166026 4.035782 1.074188 2.120332 12 H 4.027985 5.013837 4.195725 1.076790 2.120574 13 H 3.168326 4.050912 2.950526 2.104010 1.078399 14 C 1.934428 2.426016 2.381211 2.417255 1.420212 15 H 2.426019 2.654166 2.584106 3.369345 2.141871 16 H 2.381231 2.584128 3.147128 2.709693 2.136729 11 12 13 14 15 11 H 0.000000 12 H 1.806843 0.000000 13 H 3.056618 2.432973 0.000000 14 C 2.712683 3.394812 2.143746 0.000000 15 H 3.753801 4.254055 2.445368 1.079660 0.000000 16 H 2.565123 3.768095 3.061207 1.078582 1.789753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5802286 4.0111552 2.4597809 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3571699065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000059 0.000000 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.898009848 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561079. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.56D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-07 8.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-09 4.90D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.12D-12 4.94D-07. 35 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026102808 -0.002244007 -0.003814794 2 6 0.001521043 0.006507571 0.000003908 3 1 -0.000932258 -0.000173569 0.000490481 4 1 0.000395133 0.000094312 0.000175135 5 1 0.000183698 0.000355893 -0.000043060 6 6 -0.025289486 -0.004694580 0.004099897 7 1 0.000023409 0.000372589 -0.000320122 8 1 0.000807677 -0.000226575 0.000358129 9 6 -0.026109299 -0.002196044 0.003814263 10 6 -0.001509738 0.006513716 -0.000002523 11 1 0.000930546 -0.000172368 -0.000488386 12 1 -0.000395914 0.000095586 -0.000175955 13 1 -0.000184223 0.000357092 0.000043256 14 6 0.025285599 -0.004733962 -0.004102158 15 1 -0.000022036 0.000369470 0.000319314 16 1 -0.000806959 -0.000225124 -0.000357383 ------------------------------------------------------------------- Cartesian Forces: Max 0.026109299 RMS 0.007710277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018087 at pt 18 Maximum DWI gradient std dev = 0.016595973 at pt 17 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 = 0.30619 NET REACTION COORDINATE UP TO THIS POINT = 0.60380 # 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 1.044483 1.198699 -0.265143 2 6 0 1.419588 0.017101 0.276281 3 1 0 0.801615 1.276307 -1.308292 4 1 0 1.317884 2.129214 0.202348 5 1 0 1.802700 0.008480 1.284309 6 6 0 0.911197 -1.218783 -0.246068 7 1 0 1.311710 -2.124026 0.187049 8 1 0 0.857647 -1.289147 -1.322161 9 6 0 -1.042621 1.200236 0.265183 10 6 0 -1.419565 0.019254 -0.276301 11 1 0 -0.799632 1.277384 1.308338 12 1 0 -1.314586 2.131210 -0.202230 13 1 0 -1.802670 0.011251 -1.284336 14 6 0 -0.913085 -1.217411 0.246041 15 1 0 -1.314965 -2.122038 -0.187097 16 1 0 -0.859662 -1.287871 1.322135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352781 0.000000 3 H 1.073857 2.116215 0.000000 4 H 1.076641 2.115853 1.809977 0.000000 5 H 2.095785 1.078411 3.054691 2.429650 0.000000 6 C 2.421228 1.434823 2.714001 3.402286 2.154763 7 H 3.363983 2.145698 3.749467 4.253272 2.447985 8 H 2.709534 2.139411 2.566104 3.771093 3.061152 9 C 2.153428 2.731741 2.425452 2.537505 3.248808 10 C 2.731803 2.892428 2.752967 3.489221 3.580309 11 H 2.425446 2.752888 3.067693 2.536277 2.895311 12 H 2.537467 3.489146 2.536244 2.663378 4.053795 13 H 3.248857 3.580295 2.895383 4.053870 4.426810 14 C 3.151344 2.639374 3.402173 4.022317 3.155360 15 H 4.074356 3.502630 4.157612 5.015646 4.052651 16 H 3.511161 2.826967 4.031625 4.203820 2.961441 6 7 8 9 10 6 C 0.000000 7 H 1.080493 0.000000 8 H 1.079721 1.783511 0.000000 9 C 3.151259 4.074272 3.511084 0.000000 10 C 2.639336 3.502599 2.826912 1.352779 0.000000 11 H 3.402052 4.157479 4.031523 1.073856 2.116197 12 H 4.022248 5.015576 4.203771 1.076640 2.115861 13 H 3.155322 4.052622 2.961377 2.095798 1.078410 14 C 1.889491 2.403152 2.366410 2.421191 1.434818 15 H 2.403153 2.653189 2.588885 3.363961 2.145700 16 H 2.366426 2.588905 3.153008 2.709483 2.139407 11 12 13 14 15 11 H 0.000000 12 H 1.809976 0.000000 13 H 3.054691 2.429693 0.000000 14 C 2.713917 3.402267 2.154769 0.000000 15 H 3.749394 4.253275 2.448001 1.080493 0.000000 16 H 2.565994 3.771043 3.061155 1.079720 1.783512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5769603 4.0049048 2.4557253 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3032967742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000084 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.903561970 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561079. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.40D-02 8.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.26D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-07 7.63D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-09 4.37D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.26D-12 4.46D-07. 37 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.56D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 307 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033665475 -0.001916307 -0.005578301 2 6 0.000898593 0.006896411 0.000592754 3 1 -0.001152516 -0.000257587 0.000833953 4 1 0.000823791 0.000045667 0.000051033 5 1 0.000431959 0.000377167 -0.000098193 6 6 -0.033649352 -0.005218048 0.006039492 7 1 -0.000224462 0.000312277 -0.000290447 8 1 0.000586296 -0.000245803 0.000354477 9 6 -0.033672104 -0.001858680 0.005578858 10 6 -0.000887687 0.006900114 -0.000590448 11 1 0.001151157 -0.000257655 -0.000833635 12 1 -0.000823762 0.000047074 -0.000051959 13 1 -0.000431873 0.000378395 0.000098574 14 6 0.033644677 -0.005269681 -0.006041795 15 1 0.000225817 0.000311502 0.000290308 16 1 -0.000586009 -0.000244846 -0.000354670 ------------------------------------------------------------------- Cartesian Forces: Max 0.033672104 RMS 0.010035328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018672 at pt 28 Maximum DWI gradient std dev = 0.009970737 at pt 25 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 = 0.30672 NET REACTION COORDINATE UP TO THIS POINT = 0.91051 # 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 1.066938 1.197515 -0.268771 2 6 0 1.419972 0.021411 0.276752 3 1 0 0.792487 1.274563 -1.303622 4 1 0 1.326263 2.130024 0.202316 5 1 0 1.806705 0.010985 1.283400 6 6 0 0.888552 -1.222037 -0.241787 7 1 0 1.309013 -2.122311 0.185275 8 1 0 0.860785 -1.290951 -1.320224 9 6 0 -1.065080 1.199090 0.268812 10 6 0 -1.419942 0.023566 -0.276770 11 1 0 -0.790513 1.275636 1.303669 12 1 0 -1.322963 2.132034 -0.202205 13 1 0 -1.806674 0.013765 -1.283424 14 6 0 -0.890443 -1.220700 0.241760 15 1 0 -1.312261 -2.120329 -0.185323 16 1 0 -0.862798 -1.289670 1.320196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343670 0.000000 3 H 1.073395 2.112275 0.000000 4 H 1.076451 2.112007 1.812341 0.000000 5 H 2.089101 1.078430 3.052531 2.426911 0.000000 6 C 2.426268 1.448258 2.714724 3.409565 2.165535 7 H 3.359464 2.148540 3.744645 4.252405 2.450414 8 H 2.709338 2.141335 2.566476 3.773310 3.060826 9 C 2.198749 2.749995 2.434913 2.567019 3.269271 10 C 2.750053 2.893354 2.741215 3.494042 3.584067 11 H 2.434911 2.741146 3.050222 2.534502 2.888823 12 H 2.566980 3.493970 2.534464 2.679933 4.062105 13 H 3.269316 3.584055 2.888885 4.062176 4.432279 14 C 3.152736 2.623372 3.383311 4.017797 3.142716 15 H 4.083582 3.502237 4.147993 5.017727 4.053097 16 H 3.526299 2.831739 4.024882 4.211407 2.969731 6 7 8 9 10 6 C 0.000000 7 H 1.081510 0.000000 8 H 1.080993 1.777243 0.000000 9 C 3.152656 4.083504 3.526229 0.000000 10 C 2.623336 3.502209 2.831689 1.343668 0.000000 11 H 3.383203 4.147874 4.024794 1.073394 2.112261 12 H 4.017730 5.017658 4.211360 1.076450 2.112014 13 H 3.142682 4.053073 2.969676 2.089113 1.078429 14 C 1.843540 2.377751 2.347664 2.426234 1.448254 15 H 2.377750 2.647343 2.588049 3.359446 2.148544 16 H 2.347678 2.588069 3.153181 2.709290 2.141331 11 12 13 14 15 11 H 0.000000 12 H 1.812340 0.000000 13 H 3.052532 2.426948 0.000000 14 C 2.714651 3.409546 2.165541 0.000000 15 H 3.744582 4.252410 2.450434 1.081510 0.000000 16 H 2.566377 3.773263 3.060830 1.080992 1.777244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734686 3.9989949 2.4516118 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2723353852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000061 0.000000 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590221. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.910196680 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561075. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.40D-02 7.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.01D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-07 6.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-09 3.87D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D-12 3.75D-07. 35 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037495334 -0.001140992 -0.006689947 2 6 0.000343932 0.005922108 0.001108681 3 1 -0.001089736 -0.000247277 0.000901257 4 1 0.001505673 0.000075403 -0.000133352 5 1 0.000641973 0.000299554 -0.000155133 6 6 -0.037969601 -0.005005471 0.007421542 7 1 -0.000632168 0.000311012 -0.000230729 8 1 0.000147929 -0.000219148 0.000502015 9 6 -0.037500514 -0.001078785 0.006690232 10 6 -0.000335062 0.005924516 -0.001106125 11 1 0.001088628 -0.000247639 -0.000901091 12 1 -0.001505456 0.000077766 0.000132517 13 1 -0.000641789 0.000300929 0.000155428 14 6 0.037965412 -0.005062899 -0.007423590 15 1 0.000633145 0.000309915 0.000230518 16 1 -0.000147700 -0.000218993 -0.000502223 ------------------------------------------------------------------- Cartesian Forces: Max 0.037969601 RMS 0.011210541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015827 at pt 33 Maximum DWI gradient std dev = 0.007125476 at pt 25 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 = 0.30672 NET REACTION COORDINATE UP TO THIS POINT = 1.21723 # 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 1.089339 1.196964 -0.272700 2 6 0 1.420013 0.024583 0.277466 3 1 0 0.785162 1.273183 -1.298902 4 1 0 1.339222 2.130744 0.200750 5 1 0 1.811786 0.012544 1.282173 6 6 0 0.865868 -1.224752 -0.237150 7 1 0 1.303466 -2.120722 0.184161 8 1 0 0.860341 -1.292353 -1.317177 9 6 0 -1.087484 1.198577 0.272741 10 6 0 -1.419978 0.026739 -0.277483 11 1 0 -0.783195 1.274253 1.298949 12 1 0 -1.335921 2.132774 -0.200645 13 1 0 -1.811754 0.015335 -1.282195 14 6 0 -0.867761 -1.223449 0.237121 15 1 0 -1.306709 -2.118749 -0.184211 16 1 0 -0.862353 -1.291073 1.317147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336603 0.000000 3 H 1.073044 2.108785 0.000000 4 H 1.076355 2.109106 1.814208 0.000000 5 H 2.083845 1.078455 3.050428 2.424780 0.000000 6 C 2.432265 1.460392 2.715421 3.416895 2.175777 7 H 3.355833 2.150493 3.739881 4.251649 2.452518 8 H 2.709257 2.142531 2.566703 3.775053 3.060167 9 C 2.244118 2.768723 2.445900 2.600581 3.291108 10 C 2.768776 2.893704 2.731220 3.502675 3.588457 11 H 2.445902 2.731159 3.034563 2.538557 2.885501 12 H 2.600541 3.502603 2.538514 2.705090 4.074577 13 H 3.291150 3.588446 2.885556 4.074645 4.439147 14 C 3.154134 2.606361 3.365218 4.015309 3.130460 15 H 4.091800 3.498861 4.138075 5.020691 4.051876 16 H 3.539357 2.832151 4.016644 4.219254 2.975174 6 7 8 9 10 6 C 0.000000 7 H 1.082478 0.000000 8 H 1.082154 1.771037 0.000000 9 C 3.154060 4.091727 3.539292 0.000000 10 C 2.606328 3.498836 2.832105 1.336601 0.000000 11 H 3.365120 4.137966 4.016565 1.073044 2.108773 12 H 4.015244 5.020624 4.219207 1.076355 2.109112 13 H 3.130430 4.051856 2.975124 2.083856 1.078455 14 C 1.797332 2.349921 2.325280 2.432233 1.460387 15 H 2.349920 2.636042 2.581210 3.355818 2.150499 16 H 2.325292 2.581229 3.147592 2.709211 2.142527 11 12 13 14 15 11 H 0.000000 12 H 1.814207 0.000000 13 H 3.050429 2.424813 0.000000 14 C 2.715354 3.416877 2.175783 0.000000 15 H 3.739826 4.251655 2.452540 1.082478 0.000000 16 H 2.566612 3.775009 3.060171 1.082154 1.771038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699331 3.9921961 2.4470694 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2529928809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000045 0.000000 Rot= 1.000000 0.000000 -0.000115 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590221. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.917285284 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561075. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.82D-05 9.91D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-07 6.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-09 4.62D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D-12 2.98D-07. 35 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038559911 -0.000294676 -0.007300186 2 6 -0.000200302 0.004290279 0.001475580 3 1 -0.000823455 -0.000172287 0.000882889 4 1 0.002270411 0.000080125 -0.000357732 5 1 0.000808763 0.000148550 -0.000209573 6 6 -0.038714893 -0.004158511 0.008170011 7 1 -0.001050024 0.000272373 -0.000127287 8 1 -0.000345956 -0.000170181 0.000618024 9 6 -0.038563459 -0.000231619 0.007300306 10 6 0.000206382 0.004291528 -0.001473052 11 1 0.000822620 -0.000172487 -0.000882772 12 1 -0.002270162 0.000083653 0.000357000 13 1 -0.000808692 0.000150078 0.000209806 14 6 0.038711882 -0.004216768 -0.008171862 15 1 0.001050767 0.000270781 0.000127060 16 1 0.000346206 -0.000170837 -0.000618213 ------------------------------------------------------------------- Cartesian Forces: Max 0.038714893 RMS 0.011462332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012617 at pt 45 Maximum DWI gradient std dev = 0.005741263 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30671 NET REACTION COORDINATE UP TO THIS POINT = 1.52394 # 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 1.111838 1.196897 -0.276888 2 6 0 1.419754 0.026714 0.278356 3 1 0 0.780124 1.272443 -1.294316 4 1 0 1.357496 2.131266 0.197564 5 1 0 1.817874 0.012940 1.280584 6 6 0 0.843584 -1.226862 -0.232276 7 1 0 1.295194 -2.119375 0.183771 8 1 0 0.856628 -1.293363 -1.313308 9 6 0 -1.109985 1.198545 0.276929 10 6 0 -1.419716 0.028871 -0.278371 11 1 0 -0.778162 1.273512 1.294364 12 1 0 -1.354193 2.133325 -0.197463 13 1 0 -1.817843 0.015742 -1.280605 14 6 0 -0.845479 -1.225593 0.232246 15 1 0 -1.298433 -2.117414 -0.183822 16 1 0 -0.858638 -1.292090 1.313277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331329 0.000000 3 H 1.072800 2.105769 0.000000 4 H 1.076336 2.107022 1.815666 0.000000 5 H 2.079894 1.078494 3.048504 2.423259 0.000000 6 C 2.438966 1.471112 2.716335 3.424309 2.185199 7 H 3.353130 2.151780 3.735567 4.251120 2.454172 8 H 2.709371 2.143154 2.567016 3.776465 3.059199 9 C 2.289806 2.787968 2.459021 2.639078 3.314414 10 C 2.788019 2.893534 2.723584 3.515607 3.593409 11 H 2.459024 2.723529 3.021509 2.549461 2.885937 12 H 2.639037 3.515536 2.549414 2.740312 4.091780 13 H 3.314453 3.593398 2.885986 4.091846 4.447261 14 C 3.155750 2.588760 3.348605 4.015321 3.118721 15 H 4.099112 3.492769 4.128525 5.025007 4.048983 16 H 3.550557 2.828670 4.007731 4.227935 2.977900 6 7 8 9 10 6 C 0.000000 7 H 1.083340 0.000000 8 H 1.083154 1.765185 0.000000 9 C 3.155681 4.099043 3.550497 0.000000 10 C 2.588729 3.492745 2.828628 1.331327 0.000000 11 H 3.348515 4.128426 4.007660 1.072800 2.105759 12 H 4.015257 5.024942 4.227887 1.076336 2.107028 13 H 3.118693 4.048964 2.977854 2.079904 1.078494 14 C 1.751775 2.320275 2.300108 2.438935 1.471108 15 H 2.320273 2.619547 2.568868 3.353116 2.151787 16 H 2.300119 2.568886 3.137051 2.709328 2.143150 11 12 13 14 15 11 H 0.000000 12 H 1.815665 0.000000 13 H 3.048505 2.423288 0.000000 14 C 2.716275 3.424291 2.185205 0.000000 15 H 3.735518 4.251126 2.454194 1.083340 0.000000 16 H 2.566933 3.776424 3.059203 1.083154 1.765187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667434 3.9832930 2.4418091 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2377750336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000021 0.000000 Rot= 1.000000 0.000000 -0.000143 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590219. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.924357140 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19561071. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-02 6.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-05 8.64D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.71D-07 7.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-09 5.14D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.98D-12 3.23D-07. 35 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.88D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037822966 0.000295295 -0.007450952 2 6 -0.000675102 0.002615439 0.001658674 3 1 -0.000455813 -0.000053553 0.000806646 4 1 0.002998998 0.000048299 -0.000574992 5 1 0.000922734 -0.000036971 -0.000261721 6 6 -0.036447875 -0.002974828 0.008182536 7 1 -0.001372425 0.000211332 -0.000017594 8 1 -0.000757367 -0.000110067 0.000666473 9 6 -0.037825295 0.000356705 0.007450970 10 6 0.000678509 0.002615716 -0.001656280 11 1 0.000455281 -0.000053373 -0.000806557 12 1 -0.002998827 0.000052953 0.000574361 13 1 -0.000922878 -0.000035339 0.000261906 14 6 0.036446448 -0.003029551 -0.008184207 15 1 0.001372978 0.000209315 0.000017375 16 1 0.000757668 -0.000111375 -0.000666638 ------------------------------------------------------------------- Cartesian Forces: Max 0.037825295 RMS 0.011020399 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= -0.0007131622 Current lowest Hessian eigenvalue = 0.0012784240 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009877 at pt 33 Maximum DWI gradient std dev = 0.004851099 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30670 NET REACTION COORDINATE UP TO THIS POINT = 1.83064 # 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 1.134715 1.197123 -0.281304 2 6 0 1.419240 0.027956 0.279363 3 1 0 0.777701 1.272580 -1.289984 4 1 0 1.381722 2.131394 0.192726 5 1 0 1.824940 0.012002 1.278568 6 6 0 0.822277 -1.228315 -0.227368 7 1 0 1.284651 -2.118326 0.184052 8 1 0 0.850244 -1.293956 -1.308979 9 6 0 -1.132864 1.198809 0.281345 10 6 0 -1.419201 0.030112 -0.279376 11 1 0 -0.775742 1.273651 1.290032 12 1 0 -1.378418 2.133490 -0.192629 13 1 0 -1.824910 0.014815 -1.278588 14 6 0 -0.824172 -1.227078 0.227338 15 1 0 -1.287886 -2.116381 -0.184105 16 1 0 -0.852251 -1.292694 1.308947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327499 0.000000 3 H 1.072655 2.103214 0.000000 4 H 1.076373 2.105556 1.816819 0.000000 5 H 2.077047 1.078545 3.046839 2.422255 0.000000 6 C 2.446073 1.480323 2.717649 3.431778 2.193528 7 H 3.351304 2.152609 3.732027 4.250837 2.455235 8 H 2.709707 2.143371 2.567631 3.777646 3.057934 9 C 2.336341 2.807870 2.474828 2.683414 3.339396 10 C 2.807918 2.892913 2.718719 3.533190 3.598885 11 H 2.474834 2.718668 3.011590 2.567967 2.890577 12 H 2.683372 3.533121 2.567918 2.786911 4.114199 13 H 3.339432 3.598874 2.890621 4.114263 4.456508 14 C 3.157959 2.571131 3.334149 4.018270 3.107765 15 H 4.105819 3.484468 4.120034 5.031143 4.044640 16 H 3.560354 2.822027 3.998977 4.238037 2.978340 6 7 8 9 10 6 C 0.000000 7 H 1.084056 0.000000 8 H 1.083962 1.759954 0.000000 9 C 3.157894 4.105755 3.560298 0.000000 10 C 2.571103 3.484447 2.821988 1.327497 0.000000 11 H 3.334067 4.119942 3.998912 1.072654 2.103205 12 H 4.018208 5.031080 4.237990 1.076372 2.105561 13 H 3.107738 4.044624 2.978297 2.077056 1.078545 14 C 1.708085 2.289832 2.273414 2.446044 1.480319 15 H 2.289831 2.598748 2.552122 3.351292 2.152615 16 H 2.273424 2.552138 3.122824 2.709667 2.143366 11 12 13 14 15 11 H 0.000000 12 H 1.816818 0.000000 13 H 3.046840 2.422281 0.000000 14 C 2.717593 3.431760 2.193533 0.000000 15 H 3.731982 4.250843 2.455257 1.084055 0.000000 16 H 2.567555 3.777607 3.057938 1.083962 1.759956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5643543 3.9706285 2.4354126 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2150071302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000008 0.000000 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590125. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.931067992 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560937. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-02 5.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.87D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-05 8.82D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 6.46D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-09 5.20D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.34D-12 3.52D-07. 33 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035993244 0.000534603 -0.007223160 2 6 -0.000966780 0.001221751 0.001667169 3 1 -0.000060877 0.000085220 0.000697677 4 1 0.003601930 -0.000026679 -0.000752854 5 1 0.000981074 -0.000221892 -0.000307294 6 6 -0.031733907 -0.001702139 0.007443919 7 1 -0.001519589 0.000147007 0.000066639 8 1 -0.000998324 -0.000045012 0.000635451 9 6 -0.035994928 0.000592823 0.007223112 10 6 0.000968076 0.001221395 -0.001664959 11 1 0.000060654 0.000085862 -0.000697608 12 1 -0.003601930 -0.000021086 0.000752316 13 1 -0.000981461 -0.000220223 0.000307443 14 6 0.031734146 -0.001749728 -0.007445417 15 1 0.001519988 0.000144793 -0.000066843 16 1 0.000998686 -0.000046694 -0.000635592 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994928 RMS 0.010078039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007842 at pt 33 Maximum DWI gradient std dev = 0.004452337 at pt 36 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 2.13731 # 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 1.158362 1.197456 -0.285930 2 6 0 1.418578 0.028466 0.280432 3 1 0 0.778224 1.273814 -1.285994 4 1 0 1.412522 2.130828 0.186246 5 1 0 1.832979 0.009601 1.276072 6 6 0 0.802712 -1.229073 -0.222713 7 1 0 1.272675 -2.117560 0.184831 8 1 0 0.842069 -1.294062 -1.304615 9 6 0 -1.156511 1.199180 0.285971 10 6 0 -1.418539 0.030622 -0.280445 11 1 0 -0.776265 1.274891 1.286043 12 1 0 -1.409219 2.132972 -0.186153 13 1 0 -1.832953 0.012428 -1.276091 14 6 0 -0.804607 -1.227866 0.222681 15 1 0 -1.275908 -2.115632 -0.184886 16 1 0 -0.844074 -1.292814 1.304582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324771 0.000000 3 H 1.072596 2.101104 0.000000 4 H 1.076444 2.104480 1.817772 0.000000 5 H 2.075080 1.078602 3.045476 2.421592 0.000000 6 C 2.453269 1.487901 2.719488 3.439194 2.200481 7 H 3.350226 2.153103 3.729507 4.250689 2.455516 8 H 2.710244 2.143319 2.568738 3.778619 3.056368 9 C 2.384473 2.828726 2.493961 2.734565 3.366370 10 C 2.828772 2.892027 2.717061 3.555780 3.604934 11 H 2.493968 2.717014 3.005296 2.594796 2.899864 12 H 2.734523 3.555712 2.594746 2.846209 4.142300 13 H 3.366404 3.604924 2.899903 4.142361 4.466833 14 C 3.161347 2.554262 3.322627 4.024650 3.098034 15 H 4.112472 3.474756 4.113422 5.039624 4.039330 16 H 3.569443 2.813229 3.991305 4.250203 2.977198 6 7 8 9 10 6 C 0.000000 7 H 1.084603 0.000000 8 H 1.084567 1.755568 0.000000 9 C 3.161286 4.112413 3.569391 0.000000 10 C 2.554236 3.474737 2.813194 1.324769 0.000000 11 H 3.322552 4.113337 3.991245 1.072596 2.101096 12 H 4.024590 5.039564 4.250155 1.076443 2.104485 13 H 3.098009 4.039314 2.977159 2.075088 1.078602 14 C 1.667888 2.260107 2.246900 2.453242 1.487897 15 H 2.260106 2.575261 2.532706 3.350215 2.153109 16 H 2.246908 2.532720 3.106605 2.710207 2.143316 11 12 13 14 15 11 H 0.000000 12 H 1.817771 0.000000 13 H 3.045477 2.421616 0.000000 14 C 2.719437 3.439176 2.200487 0.000000 15 H 3.729466 4.250695 2.455537 1.084603 0.000000 16 H 2.568668 3.778583 3.056372 1.084567 1.755569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5632034 3.9519401 2.4272421 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1637637090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000043 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590097. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.937178348 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560899. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-02 5.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-09 4.97D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.44D-12 3.51D-07. 33 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.13D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033528763 0.000473778 -0.006705824 2 6 -0.000947664 0.000228792 0.001532289 3 1 0.000315231 0.000221480 0.000573558 4 1 0.004014212 -0.000143467 -0.000872091 5 1 0.000986259 -0.000378055 -0.000339218 6 6 -0.025269064 -0.000531396 0.006061387 7 1 -0.001455429 0.000096197 0.000104605 8 1 -0.001037020 0.000022215 0.000532916 9 6 -0.033530297 0.000527897 0.006705734 10 6 0.000947555 0.000228321 -0.001530292 11 1 -0.000315168 0.000222582 -0.000573507 12 1 -0.004014460 -0.000137230 0.000871636 13 1 -0.000986867 -0.000376421 0.000339342 14 6 0.025270791 -0.000569256 -0.006062711 15 1 0.001455716 0.000094086 -0.000104790 16 1 0.001037440 0.000020476 -0.000533035 ------------------------------------------------------------------- Cartesian Forces: Max 0.033530297 RMS 0.008828143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006082 at pt 33 Maximum DWI gradient std dev = 0.004480970 at pt 36 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 = 0.30660 NET REACTION COORDINATE UP TO THIS POINT = 2.44391 # 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 1.183159 1.197727 -0.290739 2 6 0 1.417995 0.028398 0.281508 3 1 0 0.782109 1.276330 -1.282446 4 1 0 1.450311 2.129188 0.178222 5 1 0 1.841968 0.005682 1.273087 6 6 0 0.785857 -1.229122 -0.218670 7 1 0 1.260538 -2.116972 0.185787 8 1 0 0.833266 -1.293555 -1.300695 9 6 0 -1.181310 1.199491 0.290780 10 6 0 -1.417955 0.030553 -0.281519 11 1 0 -0.780149 1.277418 1.282495 12 1 0 -1.447011 2.131390 -0.178133 13 1 0 -1.841948 0.008523 -1.273104 14 6 0 -0.787749 -1.227939 0.218638 15 1 0 -1.263770 -2.115062 -0.185843 16 1 0 -0.835266 -1.292321 1.300660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322855 0.000000 3 H 1.072614 2.099437 0.000000 4 H 1.076529 2.103576 1.818629 0.000000 5 H 2.073777 1.078655 3.044436 2.421033 0.000000 6 C 2.460211 1.493697 2.721933 3.446341 2.205776 7 H 3.349671 2.153269 3.728149 4.250405 2.454779 8 H 2.710889 2.143089 2.570458 3.779300 3.054480 9 C 2.434930 2.850952 2.517133 2.793284 3.395632 10 C 2.850996 2.891300 2.719209 3.583654 3.611719 11 H 2.517141 2.719166 3.003260 2.630567 2.914258 12 H 2.793242 3.583588 2.630515 2.919155 4.176369 13 H 3.395662 3.611709 2.914292 4.176426 4.478207 14 C 3.166670 2.539220 3.314976 4.034953 3.090161 15 H 4.119834 3.464779 4.109707 5.050983 4.033811 16 H 3.578678 2.803596 3.985763 4.265027 2.975425 6 7 8 9 10 6 C 0.000000 7 H 1.084983 0.000000 8 H 1.084978 1.752200 0.000000 9 C 3.166614 4.119778 3.578629 0.000000 10 C 2.539196 3.464761 2.803565 1.322854 0.000000 11 H 3.314907 4.109630 3.985709 1.072614 2.099430 12 H 4.034895 5.050925 4.264980 1.076529 2.103580 13 H 3.090138 4.033797 2.975389 2.073784 1.078655 14 C 1.633240 2.233146 2.222693 2.460185 1.493693 15 H 2.233145 2.551518 2.513031 3.349661 2.153274 16 H 2.222701 2.513044 3.090477 2.710854 2.143086 11 12 13 14 15 11 H 0.000000 12 H 1.818628 0.000000 13 H 3.044437 2.421054 0.000000 14 C 2.721886 3.446324 2.205781 0.000000 15 H 3.728113 4.250411 2.454799 1.084983 0.000000 16 H 2.570395 3.779268 3.054484 1.084977 1.752202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5636781 3.9245390 2.4164758 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0525025282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000078 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590074. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.942562917 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560875. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.37D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-05 8.83D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-09 4.61D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-12 3.41D-07. 32 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.13D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030723961 0.000230885 -0.005982431 2 6 -0.000522888 -0.000356657 0.001293000 3 1 0.000643911 0.000334376 0.000445066 4 1 0.004190626 -0.000290245 -0.000923810 5 1 0.000945572 -0.000484336 -0.000349898 6 6 -0.018092924 0.000393612 0.004305323 7 1 -0.001201003 0.000068795 0.000089378 8 1 -0.000898057 0.000089158 0.000384572 9 6 -0.030725646 0.000280409 0.005982317 10 6 0.000522054 -0.000356591 -0.001291234 11 1 -0.000643610 0.000335888 -0.000445034 12 1 -0.004191171 -0.000283733 0.000923432 13 1 -0.000946339 -0.000482799 0.000350006 14 6 0.018095759 0.000366537 -0.004306470 15 1 0.001201227 0.000067065 -0.000089547 16 1 0.000898529 0.000087637 -0.000384671 ------------------------------------------------------------------- Cartesian Forces: Max 0.030725646 RMS 0.007502560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004162 at pt 33 Maximum DWI gradient std dev = 0.004679177 at pt 36 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 = 0.30646 NET REACTION COORDINATE UP TO THIS POINT = 2.75037 # 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 1.209228 1.197795 -0.295641 2 6 0 1.417876 0.027913 0.282517 3 1 0 0.789776 1.280184 -1.279487 4 1 0 1.494653 2.126101 0.168973 5 1 0 1.851772 0.000367 1.269716 6 6 0 0.772640 -1.228495 -0.215599 7 1 0 1.249819 -2.116389 0.186461 8 1 0 0.825147 -1.292271 -1.297675 9 6 0 -1.207380 1.199601 0.295682 10 6 0 -1.417838 0.030070 -0.282527 11 1 0 -0.787812 1.281289 1.279536 12 1 0 -1.491359 2.128372 -0.168887 13 1 0 -1.851761 0.003225 -1.269733 14 6 0 -0.774530 -1.227333 0.215565 15 1 0 -1.253048 -2.114493 -0.186519 16 1 0 -0.827142 -1.291051 1.297639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321524 0.000000 3 H 1.072697 2.098225 0.000000 4 H 1.076608 2.102660 1.819468 0.000000 5 H 2.072931 1.078697 3.043715 2.420313 0.000000 6 C 2.466557 1.497669 2.724999 3.452899 2.209251 7 H 3.349311 2.153021 3.727914 4.249584 2.452844 8 H 2.711460 2.142713 2.572762 3.779491 3.052272 9 C 2.487903 2.874891 2.544854 2.859272 3.427144 10 C 2.874931 2.891462 2.725853 3.616601 3.619487 11 H 2.544862 2.725813 3.006223 2.675201 2.933983 12 H 2.859232 3.616537 2.675150 3.005065 4.215983 13 H 3.427172 3.619477 2.934013 4.216036 4.490542 14 C 3.174566 2.527206 3.312079 4.049305 3.084792 15 H 4.128676 3.455971 4.109932 5.065459 4.029040 16 H 3.588830 2.794682 3.983372 4.282703 2.974075 6 7 8 9 10 6 C 0.000000 7 H 1.085222 0.000000 8 H 1.085225 1.749907 0.000000 9 C 3.174514 4.128625 3.588785 0.000000 10 C 2.527184 3.455955 2.794654 1.321523 0.000000 11 H 3.312017 4.109862 3.983323 1.072697 2.098219 12 H 4.049251 5.065404 4.282658 1.076608 2.102663 13 H 3.084771 4.029027 2.974042 2.072937 1.078697 14 C 1.606125 2.211166 2.202970 2.466534 1.497666 15 H 2.211165 2.530506 2.495920 3.349303 2.153027 16 H 2.202977 2.495931 3.076641 2.711429 2.142710 11 12 13 14 15 11 H 0.000000 12 H 1.819467 0.000000 13 H 3.043716 2.420331 0.000000 14 C 2.724957 3.452883 2.209255 0.000000 15 H 3.727881 4.249590 2.452864 1.085221 0.000000 16 H 2.572704 3.779463 3.052277 1.085224 1.749908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5660499 3.8862824 2.4023973 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8470825824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000108 0.000000 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19590008. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.947227276 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560779. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.36D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-05 8.77D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-09 4.30D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.34D-12 3.57D-07. 32 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027803137 -0.000061491 -0.005140507 2 6 0.000291757 -0.000603021 0.000994676 3 1 0.000903480 0.000406301 0.000320579 4 1 0.004117563 -0.000440343 -0.000908704 5 1 0.000872786 -0.000530069 -0.000334808 6 6 -0.011561970 0.000995673 0.002584159 7 1 -0.000844683 0.000064132 0.000031757 8 1 -0.000661198 0.000150819 0.000230792 9 6 -0.027805064 -0.000016731 0.005140382 10 6 -0.000292781 -0.000601796 -0.000993148 11 1 -0.000903016 0.000408135 -0.000320568 12 1 -0.004118404 -0.000433953 0.000908399 13 1 -0.000873628 -0.000528673 0.000334909 14 6 0.011565429 0.000978414 -0.002585132 15 1 0.000844881 0.000062934 -0.000031912 16 1 0.000661710 0.000149669 -0.000230874 ------------------------------------------------------------------- Cartesian Forces: Max 0.027805064 RMS 0.006336896 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002146 at pt 33 Maximum DWI gradient std dev = 0.004739075 at pt 36 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 = 0.30634 NET REACTION COORDINATE UP TO THIS POINT = 3.05671 # 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 1.236263 1.197582 -0.300463 2 6 0 1.418694 0.027183 0.283375 3 1 0 0.801332 1.285173 -1.277265 4 1 0 1.543710 2.121409 0.159107 5 1 0 1.862101 -0.005962 1.266196 6 6 0 0.763350 -1.227310 -0.213664 7 1 0 1.241745 -2.115638 0.186388 8 1 0 0.818698 -1.290099 -1.295794 9 6 0 -1.234417 1.199432 0.300504 10 6 0 -1.418657 0.029341 -0.283384 11 1 0 -0.799362 1.286301 1.277314 12 1 0 -1.540425 2.123757 -0.159024 13 1 0 -1.862100 -0.003088 -1.266212 14 6 0 -0.765236 -1.226161 0.213629 15 1 0 -1.244972 -2.113754 -0.186448 16 1 0 -0.820686 -1.288891 1.295758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320600 0.000000 3 H 1.072837 2.097445 0.000000 4 H 1.076654 2.101632 1.820323 0.000000 5 H 2.072345 1.078724 3.043264 2.419241 0.000000 6 C 2.472101 1.500092 2.728601 3.458589 2.211093 7 H 3.348803 2.152301 3.728506 4.247881 2.449809 8 H 2.711752 2.142196 2.575397 3.778990 3.049835 9 C 2.542720 2.900597 2.577011 2.930534 3.460342 10 C 2.900634 2.893404 2.737384 3.653514 3.628474 11 H 2.577018 2.737347 3.014648 2.727230 2.958624 12 H 2.930495 3.653455 2.727181 3.100501 4.259594 13 H 3.460366 3.628464 2.958650 4.259643 4.503640 14 C 3.185094 2.518986 3.314167 4.066993 3.082156 15 H 4.139381 3.449560 4.114602 5.082594 4.025776 16 H 3.600210 2.787794 3.984620 4.302614 2.973908 6 7 8 9 10 6 C 0.000000 7 H 1.085370 0.000000 8 H 1.085363 1.748527 0.000000 9 C 3.185046 4.139335 3.600168 0.000000 10 C 2.518966 3.449545 2.787769 1.320599 0.000000 11 H 3.314111 4.114539 3.984576 1.072836 2.097440 12 H 4.066942 5.082544 4.302571 1.076654 2.101635 13 H 3.082137 4.025763 2.973878 2.072350 1.078723 14 C 1.587185 2.195424 2.188903 2.472080 1.500089 15 H 2.195423 2.514513 2.483504 3.348796 2.152305 16 H 2.188908 2.483513 3.066550 2.711725 2.142193 11 12 13 14 15 11 H 0.000000 12 H 1.820323 0.000000 13 H 3.043265 2.419257 0.000000 14 C 2.728564 3.458575 2.211097 0.000000 15 H 3.728477 4.247887 2.449826 1.085370 0.000000 16 H 2.575346 3.778965 3.049839 1.085363 1.748528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5703770 3.8371313 2.3848875 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5306713805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000125 0.000000 Rot= 1.000000 0.000000 -0.000198 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589920. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.951276986 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560665. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.34D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.71D-05 8.72D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-09 4.20D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.17D-12 3.65D-07. 32 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.06D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024955913 -0.000308334 -0.004280696 2 6 0.001313565 -0.000641076 0.000688483 3 1 0.001079323 0.000429529 0.000210113 4 1 0.003837022 -0.000555950 -0.000837723 5 1 0.000786554 -0.000522528 -0.000297160 6 6 -0.006747442 0.001307350 0.001253830 7 1 -0.000511400 0.000070510 -0.000042176 8 1 -0.000430482 0.000200219 0.000109070 9 6 -0.024958021 -0.000268214 0.004280568 10 6 -0.001314484 -0.000638358 -0.000687188 11 1 -0.001078781 0.000431571 -0.000210122 12 1 -0.003838090 -0.000550013 0.000837486 13 1 -0.000787394 -0.000521287 0.000297259 14 6 0.006751108 0.001297339 -0.001254642 15 1 0.000511592 0.000069810 0.000042034 16 1 0.000431017 0.000199434 -0.000109138 ------------------------------------------------------------------- Cartesian Forces: Max 0.024958021 RMS 0.005444042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000629 at pt 32 Maximum DWI gradient std dev = 0.004809611 at pt 36 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 = 0.30640 NET REACTION COORDINATE UP TO THIS POINT = 3.36311 # 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 1.263783 1.197077 -0.305031 2 6 0 1.420798 0.026333 0.284024 3 1 0 0.816427 1.290865 -1.275832 4 1 0 1.594910 2.115283 0.149315 5 1 0 1.872651 -0.012827 1.262789 6 6 0 0.757318 -1.225704 -0.212736 7 1 0 1.236443 -2.114669 0.185313 8 1 0 0.814042 -1.287049 -1.294962 9 6 0 -1.261940 1.198971 0.305071 10 6 0 -1.420762 0.028495 -0.284030 11 1 0 -0.814450 1.292021 1.275881 12 1 0 -1.591638 2.117710 -0.149236 13 1 0 -1.872661 -0.009936 -1.262803 14 6 0 -0.759199 -1.224564 0.212700 15 1 0 -1.239667 -2.112792 -0.185375 16 1 0 -0.816024 -1.285850 1.294925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319955 0.000000 3 H 1.073023 2.097011 0.000000 4 H 1.076651 2.100518 1.821193 0.000000 5 H 2.071870 1.078743 3.042994 2.417812 0.000000 6 C 2.476871 1.501523 2.732542 3.463356 2.211835 7 H 3.347961 2.151190 3.729479 4.245267 2.446110 8 H 2.711662 2.141569 2.577986 3.777771 3.047357 9 C 2.598365 2.927901 2.612912 3.004244 3.494472 10 C 2.927935 2.897784 2.753591 3.692797 3.638809 11 H 2.612919 2.753557 3.028365 2.784228 2.987191 12 H 3.004208 3.692742 2.784182 3.200504 4.305148 13 H 3.494494 3.638800 2.987214 4.305193 4.517299 14 C 3.197631 2.514402 3.320498 4.086616 3.081823 15 H 4.151724 3.445905 4.123287 5.101320 4.024122 16 H 3.612530 2.783364 3.989128 4.323509 2.974995 6 7 8 9 10 6 C 0.000000 7 H 1.085478 0.000000 8 H 1.085447 1.747739 0.000000 9 C 3.197588 4.151682 3.612492 0.000000 10 C 2.514384 3.445892 2.783341 1.319954 0.000000 11 H 3.320447 4.123231 3.989088 1.073023 2.097006 12 H 4.086568 5.101274 4.323467 1.076651 2.100521 13 H 3.081805 4.024111 2.974967 2.071875 1.078743 14 C 1.575062 2.185320 2.179917 2.476853 1.501520 15 H 2.185320 2.503704 2.476037 3.347955 2.151195 16 H 2.179922 2.476045 3.060168 2.711638 2.141567 11 12 13 14 15 11 H 0.000000 12 H 1.821192 0.000000 13 H 3.042995 2.417826 0.000000 14 C 2.732509 3.463343 2.211838 0.000000 15 H 3.729454 4.245272 2.446127 1.085478 0.000000 16 H 2.577941 3.777750 3.047361 1.085447 1.747739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5765435 3.7793677 2.3645432 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1154717271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000132 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.954835741 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.33D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-05 8.67D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-09 4.00D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-12 3.63D-07. 31 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022300732 -0.000486196 -0.003489158 2 6 0.002281228 -0.000606998 0.000416788 3 1 0.001172655 0.000411608 0.000122913 4 1 0.003437049 -0.000612425 -0.000730871 5 1 0.000701441 -0.000484784 -0.000248172 6 6 -0.003803715 0.001449699 0.000406711 7 1 -0.000283146 0.000074601 -0.000107707 8 1 -0.000271394 0.000233495 0.000031449 9 6 -0.022302925 -0.000450404 0.003489034 10 6 -0.002281983 -0.000602860 -0.000415706 11 1 -0.001172108 0.000413741 -0.000122940 12 1 -0.003438232 -0.000607132 0.000730697 13 1 -0.000702232 -0.000483690 0.000248271 14 6 0.003807365 0.001444134 -0.000407383 15 1 0.000283330 0.000074241 0.000107580 16 1 0.000271934 0.000232969 -0.000031503 ------------------------------------------------------------------- Cartesian Forces: Max 0.022302925 RMS 0.004776460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 76 Maximum DWI gradient std dev = 0.005144443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30657 NET REACTION COORDINATE UP TO THIS POINT = 3.66967 # 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 1.291462 1.196301 -0.309244 2 6 0 1.424294 0.025409 0.284444 3 1 0 0.834473 1.296803 -1.275119 4 1 0 1.646188 2.108079 0.140103 5 1 0 1.883235 -0.019917 1.259663 6 6 0 0.753442 -1.223747 -0.212550 7 1 0 1.233109 -2.113553 0.183215 8 1 0 0.810619 -1.283201 -1.294919 9 6 0 -1.289622 1.198239 0.309284 10 6 0 -1.424259 0.027577 -0.284450 11 1 0 -0.832487 1.297992 1.275168 12 1 0 -1.642931 2.110585 -0.140026 13 1 0 -1.883257 -0.017010 -1.259675 14 6 0 -0.755319 -1.222612 0.212514 15 1 0 -1.236331 -2.111680 -0.183279 16 1 0 -0.812591 -1.282009 1.294881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319507 0.000000 3 H 1.073245 2.096800 0.000000 4 H 1.076607 2.099426 1.822061 0.000000 5 H 2.071436 1.078764 3.042823 2.416189 0.000000 6 C 2.481017 1.502476 2.736565 3.467337 2.212024 7 H 3.346798 2.149874 3.730440 4.242013 2.442277 8 H 2.711217 2.140898 2.580191 3.776009 3.045042 9 C 2.654162 2.956601 2.651759 3.078216 3.529043 10 C 2.956632 2.904806 2.773848 3.733146 3.650487 11 H 2.651766 2.773817 3.046756 2.844019 3.018653 12 H 3.078183 3.733096 2.843977 3.301028 4.351093 13 H 3.529062 3.650479 3.018675 4.351134 4.531394 14 C 3.211337 2.512657 3.329857 4.106822 3.083012 15 H 4.165134 3.444537 4.134985 5.120533 4.023586 16 H 3.625228 2.781003 3.995997 4.344169 2.976843 6 7 8 9 10 6 C 0.000000 7 H 1.085572 0.000000 8 H 1.085507 1.747245 0.000000 9 C 3.211299 4.165097 3.625193 0.000000 10 C 2.512641 3.444525 2.780983 1.319507 0.000000 11 H 3.329811 4.134935 3.995961 1.073245 2.096797 12 H 4.106779 5.120492 4.344130 1.076607 2.099428 13 H 3.082996 4.023576 2.976818 2.071441 1.078764 14 C 1.567496 2.179101 2.174440 2.481001 1.502474 15 H 2.179101 2.496488 2.472271 3.346794 2.149878 16 H 2.174444 2.472278 3.056449 2.711197 2.140897 11 12 13 14 15 11 H 0.000000 12 H 1.822060 0.000000 13 H 3.042824 2.416202 0.000000 14 C 2.736537 3.467325 2.212027 0.000000 15 H 3.730419 4.242019 2.442292 1.085572 0.000000 16 H 2.580152 3.775992 3.045046 1.085507 1.747246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5844644 3.7159948 2.3422445 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6304112225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000136 0.000000 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.957991309 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560432. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.87D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-09 3.82D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.59D-12 3.49D-07. 31 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.86D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019872409 -0.000615559 -0.002805761 2 6 0.003014786 -0.000577270 0.000200248 3 1 0.001199437 0.000368978 0.000061069 4 1 0.003002795 -0.000615178 -0.000610748 5 1 0.000622208 -0.000439333 -0.000199416 6 6 -0.002215149 0.001532807 -0.000080599 7 1 -0.000162834 0.000072033 -0.000155637 8 1 -0.000187503 0.000253016 -0.000012689 9 6 -0.019874622 -0.000583727 0.002805643 10 6 -0.003015437 -0.000572063 -0.000199356 11 1 -0.001198930 0.000371109 -0.000061109 12 1 -0.003003990 -0.000610581 0.000610626 13 1 -0.000622938 -0.000438372 0.000199514 14 6 0.002218729 0.001529654 0.000080045 15 1 0.000163003 0.000071850 0.000155524 16 1 0.000188037 0.000252636 0.000012645 ------------------------------------------------------------------- Cartesian Forces: Max 0.019874622 RMS 0.004242829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 70 Maximum DWI gradient std dev = 0.005445038 at pt 71 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 = 0.30670 NET REACTION COORDINATE UP TO THIS POINT = 3.97637 # 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 1.319153 1.195269 -0.313069 2 6 0 1.429094 0.024395 0.284651 3 1 0 0.854907 1.302655 -1.275008 4 1 0 1.696378 2.100134 0.131745 5 1 0 1.893745 -0.027139 1.256884 6 6 0 0.750806 -1.221431 -0.212899 7 1 0 1.230777 -2.112387 0.180155 8 1 0 0.807735 -1.278610 -1.295455 9 6 0 -1.317316 1.197251 0.313109 10 6 0 -1.429060 0.026572 -0.284655 11 1 0 -0.852913 1.303880 1.275057 12 1 0 -1.693138 2.102717 -0.131670 13 1 0 -1.893779 -0.024215 -1.256895 14 6 0 -0.752678 -1.220301 0.212862 15 1 0 -1.233996 -2.110516 -0.180220 16 1 0 -0.809699 -1.277424 1.295416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319205 0.000000 3 H 1.073491 2.096706 0.000000 4 H 1.076540 2.098455 1.822910 0.000000 5 H 2.071036 1.078793 3.042699 2.414576 0.000000 6 C 2.484651 1.503234 2.740424 3.470688 2.211991 7 H 3.345395 2.148508 3.731124 4.238450 2.438674 8 H 2.710481 2.140244 2.581777 3.773923 3.043030 9 C 2.709811 2.986498 2.692913 3.151261 3.563812 10 C 2.986526 2.914302 2.797444 3.773780 3.663368 11 H 2.692919 2.797416 3.069117 2.905180 3.052224 12 H 3.151232 3.773735 2.905143 3.399737 4.396601 13 H 3.563830 3.663361 3.052243 4.396636 4.545815 14 C 3.225533 2.512876 3.341166 4.126710 3.084992 15 H 4.179047 3.444706 4.148712 5.139454 4.023493 16 H 3.637780 2.780031 4.004348 4.363765 2.978810 6 7 8 9 10 6 C 0.000000 7 H 1.085663 0.000000 8 H 1.085559 1.746875 0.000000 9 C 3.225499 4.179015 3.637749 0.000000 10 C 2.512862 3.444695 2.780013 1.319204 0.000000 11 H 3.341126 4.148668 4.004315 1.073491 2.096703 12 H 4.126672 5.139418 4.363730 1.076540 2.098457 13 H 3.084978 4.023484 2.978788 2.071039 1.078793 14 C 1.562606 2.175082 2.171016 2.484638 1.503232 15 H 2.175081 2.490980 2.470725 3.345391 2.148512 16 H 2.171019 2.470731 3.054294 2.710465 2.140243 11 12 13 14 15 11 H 0.000000 12 H 1.822909 0.000000 13 H 3.042699 2.414587 0.000000 14 C 2.740400 3.470679 2.211994 0.000000 15 H 3.731107 4.238455 2.438687 1.085663 0.000000 16 H 2.581745 3.773909 3.043034 1.085559 1.746876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941895 3.6494880 2.3187825 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1045095783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000143 0.000000 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589670. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.960797836 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560318. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-05 8.56D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-09 3.75D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D-12 3.24D-07. 30 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017663634 -0.000716441 -0.002233441 2 6 0.003460918 -0.000569094 0.000041409 3 1 0.001179880 0.000316650 0.000020091 4 1 0.002587259 -0.000584833 -0.000494206 5 1 0.000547651 -0.000397397 -0.000156660 6 6 -0.001401919 0.001601717 -0.000367705 7 1 -0.000112343 0.000065690 -0.000189223 8 1 -0.000153012 0.000264421 -0.000038176 9 6 -0.017665835 -0.000688211 0.002233332 10 6 -0.003461543 -0.000563257 -0.000040680 11 1 -0.001179435 0.000318712 -0.000020138 12 1 -0.002588399 -0.000580895 0.000494125 13 1 -0.000548322 -0.000396558 0.000156753 14 6 0.001405436 0.001599807 0.000367250 15 1 0.000112492 0.000065577 0.000189127 16 1 0.000153537 0.000264113 0.000038141 ------------------------------------------------------------------- Cartesian Forces: Max 0.017665835 RMS 0.003785378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 69 Maximum DWI gradient std dev = 0.005531805 at pt 71 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 = 0.30676 NET REACTION COORDINATE UP TO THIS POINT = 4.28313 # 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 1.346793 1.193978 -0.316507 2 6 0 1.435008 0.023260 0.284672 3 1 0 0.877286 1.308221 -1.275386 4 1 0 1.744971 2.091681 0.124358 5 1 0 1.904076 -0.034514 1.254470 6 6 0 0.748833 -1.218721 -0.213680 7 1 0 1.228773 -2.111222 0.176144 8 1 0 0.804873 -1.273262 -1.296467 9 6 0 -1.344960 1.196005 0.316547 10 6 0 -1.434976 0.025446 -0.284675 11 1 0 -0.875284 1.309485 1.275434 12 1 0 -1.741749 2.094339 -0.124284 13 1 0 -1.904122 -0.031575 -1.254480 14 6 0 -0.750699 -1.217593 0.213643 15 1 0 -1.231989 -2.109354 -0.176211 16 1 0 -0.806826 -1.272081 1.296428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319007 0.000000 3 H 1.073748 2.096654 0.000000 4 H 1.076466 2.097652 1.823724 0.000000 5 H 2.070683 1.078828 3.042598 2.413125 0.000000 6 C 2.487820 1.503898 2.743931 3.473518 2.211877 7 H 3.343798 2.147167 3.731364 4.234801 2.435475 8 H 2.709478 2.139636 2.582584 3.771654 3.041386 9 C 2.765193 3.017378 2.735913 3.222863 3.598626 10 C 3.017402 2.925914 2.823752 3.814276 3.677204 11 H 2.735917 2.823727 3.094864 2.966908 3.087331 12 H 3.222839 3.814237 2.966877 3.495576 4.441285 13 H 3.598641 3.677198 3.087349 4.441317 4.560396 14 C 3.239785 2.514374 3.353696 4.145798 3.087203 15 H 4.193066 3.445770 4.163778 5.157648 4.023271 16 H 3.649805 2.779816 4.013529 4.381816 2.980322 6 7 8 9 10 6 C 0.000000 7 H 1.085755 0.000000 8 H 1.085608 1.746555 0.000000 9 C 3.239754 4.193037 3.649777 0.000000 10 C 2.514361 3.445761 2.779800 1.319007 0.000000 11 H 3.353661 4.163740 4.013500 1.073748 2.096652 12 H 4.145764 5.157616 4.381784 1.076466 2.097654 13 H 3.087191 4.023264 2.980302 2.070686 1.078828 14 C 1.559231 2.172162 2.168717 2.487808 1.503896 15 H 2.172162 2.485862 2.470391 3.343795 2.147170 16 H 2.168720 2.470396 3.052979 2.709465 2.139635 11 12 13 14 15 11 H 0.000000 12 H 1.823724 0.000000 13 H 3.042599 2.413134 0.000000 14 C 2.743910 3.473510 2.211879 0.000000 15 H 3.731349 4.234806 2.435485 1.085755 0.000000 16 H 2.582559 3.771643 3.041389 1.085608 1.746555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6058317 3.5815711 2.2947549 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5599349162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000150 0.000000 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.963293496 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560140. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.27D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-05 8.48D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 4.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-09 3.63D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.90D-12 3.09D-07. 30 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015659804 -0.000795262 -0.001760737 2 6 0.003645418 -0.000573291 -0.000066837 3 1 0.001131489 0.000264196 -0.000006160 4 1 0.002213918 -0.000539403 -0.000389864 5 1 0.000475569 -0.000361050 -0.000120751 6 6 -0.000980273 0.001655663 -0.000560968 7 1 -0.000094793 0.000059071 -0.000214935 8 1 -0.000143801 0.000272368 -0.000054754 9 6 -0.015661970 -0.000770300 0.001760640 10 6 -0.003646066 -0.000567226 0.000067425 11 1 -0.001131111 0.000266145 0.000006110 12 1 -0.002214967 -0.000536054 0.000389814 13 1 -0.000476186 -0.000360326 0.000120837 14 6 0.000983727 0.001654399 0.000560594 15 1 0.000094922 0.000058977 0.000214856 16 1 0.000144319 0.000272092 0.000054728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015661970 RMS 0.003377858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000489 at pt 69 Maximum DWI gradient std dev = 0.005466368 at pt 71 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 = 0.30678 NET REACTION COORDINATE UP TO THIS POINT = 4.58991 # 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 1.374347 1.192425 -0.319571 2 6 0 1.441811 0.021978 0.284540 3 1 0 0.901295 1.313404 -1.276169 4 1 0 1.791820 2.082864 0.117985 5 1 0 1.914078 -0.042087 1.252434 6 6 0 0.747202 -1.215591 -0.214878 7 1 0 1.226763 -2.110073 0.171110 8 1 0 0.801697 -1.267083 -1.297941 9 6 0 -1.372518 1.194495 0.319611 10 6 0 -1.441780 0.024175 -0.284542 11 1 0 -0.899286 1.314708 1.276216 12 1 0 -1.788616 2.085594 -0.117913 13 1 0 -1.914137 -0.039132 -1.252441 14 6 0 -0.749062 -1.214465 0.214840 15 1 0 -1.229977 -2.108206 -0.171179 16 1 0 -0.803638 -1.265908 1.297901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318881 0.000000 3 H 1.074007 2.096604 0.000000 4 H 1.076393 2.097022 1.824491 0.000000 5 H 2.070393 1.078869 3.042517 2.411915 0.000000 6 C 2.490545 1.504485 2.746980 3.475893 2.211722 7 H 3.342011 2.145868 3.731050 4.231174 2.432741 8 H 2.708193 2.139081 2.582500 3.769262 3.040134 9 C 2.820253 3.049012 2.780446 3.292854 3.633318 10 C 3.049033 2.939210 2.852268 3.854400 3.691675 11 H 2.780449 2.852246 3.123581 3.028797 3.123535 12 H 3.292834 3.854366 3.028772 3.588200 4.484954 13 H 3.633333 3.691671 3.123552 4.484982 4.574892 14 C 3.253856 2.516659 3.367033 4.163874 3.089237 15 H 4.206981 3.447290 4.179801 5.174934 4.022512 16 H 3.661042 2.779854 4.023118 4.398054 2.980903 6 7 8 9 10 6 C 0.000000 7 H 1.085846 0.000000 8 H 1.085654 1.746260 0.000000 9 C 3.253830 4.206956 3.661017 0.000000 10 C 2.516648 3.447282 2.779840 1.318881 0.000000 11 H 3.367002 4.179769 4.023092 1.074007 2.096602 12 H 4.163844 5.174907 4.398025 1.076393 2.097023 13 H 3.089227 4.022505 2.980887 2.070396 1.078869 14 C 1.556748 2.169772 2.167055 2.490535 1.504484 15 H 2.169772 2.480471 2.470785 3.342009 2.145871 16 H 2.167057 2.470790 3.052129 2.708183 2.139080 11 12 13 14 15 11 H 0.000000 12 H 1.824491 0.000000 13 H 3.042518 2.411923 0.000000 14 C 2.746963 3.475887 2.211724 0.000000 15 H 3.731039 4.231178 2.432749 1.085846 0.000000 16 H 2.582479 3.769253 3.040136 1.085654 1.746260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6194613 3.5133993 2.2705846 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0116553368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000156 0.000000 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589444. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.965509952 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560018. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.25D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-05 8.37D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.90D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-12 3.01D-07. 30 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.50D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013849226 -0.000851395 -0.001373471 2 6 0.003622932 -0.000577150 -0.000135849 3 1 0.001067268 0.000216471 -0.000022744 4 1 0.001888659 -0.000489576 -0.000300321 5 1 0.000404725 -0.000328849 -0.000090680 6 6 -0.000749502 0.001681875 -0.000711649 7 1 -0.000088517 0.000053727 -0.000237156 8 1 -0.000145744 0.000278906 -0.000066913 9 6 -0.013851331 -0.000829386 0.001373387 10 6 -0.003623617 -0.000571178 0.000136317 11 1 -0.001066954 0.000218287 0.000022696 12 1 -0.001889603 -0.000486733 0.000300293 13 1 -0.000405290 -0.000328236 0.000090757 14 6 0.000752862 0.001680958 0.000711346 15 1 0.000088630 0.000053635 0.000237094 16 1 0.000146256 0.000278643 0.000066893 ------------------------------------------------------------------- Cartesian Forces: Max 0.013851331 RMS 0.003009231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000490 at pt 68 Maximum DWI gradient std dev = 0.005345495 at pt 71 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 4.89670 # 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 1.401796 1.190609 -0.322280 2 6 0 1.449266 0.020537 0.284284 3 1 0 0.926729 1.318171 -1.277308 4 1 0 1.836945 2.073765 0.112640 5 1 0 1.923558 -0.049882 1.250794 6 6 0 0.745738 -1.212041 -0.216522 7 1 0 1.224639 -2.108935 0.164918 8 1 0 0.797990 -1.259972 -1.299904 9 6 0 -1.399971 1.192723 0.322320 10 6 0 -1.449237 0.022747 -0.284285 11 1 0 -0.924713 1.319519 1.277354 12 1 0 -1.833760 2.076563 -0.112568 13 1 0 -1.923631 -0.046913 -1.250801 14 6 0 -0.747590 -1.210917 0.216483 15 1 0 -1.227850 -2.107071 -0.164988 16 1 0 -0.799919 -1.258803 1.299863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318803 0.000000 3 H 1.074262 2.096537 0.000000 4 H 1.076325 2.096545 1.825204 0.000000 5 H 2.070173 1.078913 3.042455 2.410969 0.000000 6 C 2.492854 1.504994 2.749545 3.477873 2.211536 7 H 3.340021 2.144611 3.730124 4.227604 2.430497 8 H 2.706598 2.138577 2.581454 3.766763 3.039290 9 C 2.874963 3.081172 2.826320 3.361224 3.667694 10 C 3.081191 2.953743 2.882609 3.893998 3.706412 11 H 2.826321 2.882589 3.155018 3.090663 3.160476 12 H 3.361208 3.893969 3.090644 3.677608 4.527467 13 H 3.667707 3.706409 3.160492 4.527491 4.588992 14 C 3.267637 2.519376 3.380982 4.180878 3.090766 15 H 4.220719 3.448987 4.196635 5.191284 4.020925 16 H 3.671310 2.779738 4.032855 4.412319 2.980138 6 7 8 9 10 6 C 0.000000 7 H 1.085938 0.000000 8 H 1.085700 1.745987 0.000000 9 C 3.267615 4.220699 3.671288 0.000000 10 C 2.519367 3.448980 2.779726 1.318803 0.000000 11 H 3.380956 4.196608 4.032832 1.074262 2.096535 12 H 4.180853 5.191262 4.412294 1.076325 2.096546 13 H 3.090758 4.020920 2.980125 2.070175 1.078913 14 C 1.554839 2.167668 2.165792 2.492847 1.504993 15 H 2.167668 2.474579 2.471768 3.340020 2.144614 16 H 2.165794 2.471772 3.051574 2.706591 2.138577 11 12 13 14 15 11 H 0.000000 12 H 1.825204 0.000000 13 H 3.042456 2.410975 0.000000 14 C 2.749531 3.477868 2.211537 0.000000 15 H 3.730115 4.227608 2.430504 1.085938 0.000000 16 H 2.581438 3.766757 3.039292 1.085700 1.745988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6350608 3.4457681 2.2465673 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4693013071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000156 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589276. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.967475493 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559790. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.23D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.55D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.34D-12 2.90D-07. 28 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012221985 -0.000884371 -0.001058399 2 6 0.003450633 -0.000572635 -0.000177915 3 1 0.000996178 0.000175318 -0.000033146 4 1 0.001609297 -0.000440588 -0.000225004 5 1 0.000335040 -0.000299094 -0.000065372 6 6 -0.000615880 0.001673095 -0.000838484 7 1 -0.000084270 0.000049951 -0.000257310 8 1 -0.000151966 0.000284067 -0.000076051 9 6 -0.012224005 -0.000865016 0.001058328 10 6 -0.003451348 -0.000566986 0.000178281 11 1 -0.000995921 0.000176992 0.000033103 12 1 -0.001610135 -0.000438175 0.000224990 13 1 -0.000335554 -0.000298589 0.000065437 14 6 0.000619101 0.001672367 0.000838242 15 1 0.000084371 0.000049857 0.000257263 16 1 0.000152473 0.000283809 0.000076037 ------------------------------------------------------------------- Cartesian Forces: Max 0.012224005 RMS 0.002674613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 68 Maximum DWI gradient std dev = 0.005235509 at pt 71 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 5.20351 # 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 1.429129 1.188538 -0.324654 2 6 0 1.457147 0.018938 0.283925 3 1 0 0.953471 1.322530 -1.278783 4 1 0 1.880429 2.064431 0.108332 5 1 0 1.932285 -0.057896 1.249582 6 6 0 0.744332 -1.208091 -0.218656 7 1 0 1.222401 -2.107803 0.157414 8 1 0 0.793596 -1.251834 -1.302401 9 6 0 -1.427309 1.190695 0.324694 10 6 0 -1.457120 0.021161 -0.283925 11 1 0 -0.951448 1.323922 1.278829 12 1 0 -1.877263 2.067296 -0.108262 13 1 0 -1.932372 -0.054914 -1.249587 14 6 0 -0.746177 -1.206968 0.218617 15 1 0 -1.225610 -2.105941 -0.157485 16 1 0 -0.795510 -1.250672 1.302360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318755 0.000000 3 H 1.074508 2.096448 0.000000 4 H 1.076261 2.096197 1.825858 0.000000 5 H 2.070020 1.078959 3.042414 2.410272 0.000000 6 C 2.494796 1.505421 2.751663 3.479517 2.211312 7 H 3.337812 2.143395 3.728562 4.224092 2.428763 8 H 2.704681 2.138127 2.579431 3.764171 3.038867 9 C 2.929316 3.113641 2.873436 3.428025 3.701522 10 C 3.113657 2.969076 2.914490 3.932944 3.721016 11 H 2.873435 2.914472 3.189059 3.152450 3.197841 12 H 3.428012 3.932921 3.152436 3.763929 4.568679 13 H 3.701534 3.721014 3.197858 4.568699 4.602328 14 C 3.281089 2.522251 3.395493 4.196818 3.091507 15 H 4.234286 3.450673 4.214276 5.206740 4.018287 16 H 3.680481 2.779134 4.042599 4.424507 2.977645 6 7 8 9 10 6 C 0.000000 7 H 1.086030 0.000000 8 H 1.085745 1.745742 0.000000 9 C 3.281071 4.234269 3.680462 0.000000 10 C 2.522244 3.450667 2.779124 1.318755 0.000000 11 H 3.395471 4.214254 4.042579 1.074508 2.096447 12 H 4.196797 5.206722 4.424486 1.076261 2.096198 13 H 3.091501 4.018283 2.977634 2.070021 1.078959 14 C 1.553328 2.165768 2.164811 2.494790 1.505420 15 H 2.165768 2.468182 2.473363 3.337812 2.143397 16 H 2.164813 2.473366 3.051235 2.704676 2.138127 11 12 13 14 15 11 H 0.000000 12 H 1.825858 0.000000 13 H 3.042414 2.410277 0.000000 14 C 2.751653 3.479513 2.211313 0.000000 15 H 3.728556 4.224096 2.428768 1.086030 0.000000 16 H 2.579420 3.764167 3.038869 1.085745 1.745743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6525340 3.3792532 2.2229148 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9391430953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000149 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589188. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.969216076 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559668. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.21D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.87D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.64D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.26D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D-12 2.79D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010767683 -0.000896437 -0.000804063 2 6 0.003179027 -0.000556577 -0.000203813 3 1 0.000924015 0.000140879 -0.000039514 4 1 0.001370883 -0.000394746 -0.000162230 5 1 0.000267304 -0.000270730 -0.000044229 6 6 -0.000535907 0.001630317 -0.000945463 7 1 -0.000079352 0.000047695 -0.000274917 8 1 -0.000159128 0.000287021 -0.000082205 9 6 -0.010769596 -0.000879454 0.000804004 10 6 -0.003179751 -0.000551404 0.000204091 11 1 -0.000923806 0.000142412 0.000039478 12 1 -0.001371618 -0.000392696 0.000162225 13 1 -0.000267767 -0.000270329 0.000044281 14 6 0.000538945 0.001629688 0.000945276 15 1 0.000079444 0.000047600 0.000274883 16 1 0.000159627 0.000286762 0.000082196 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769596 RMS 0.002371509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 68 Maximum DWI gradient std dev = 0.005180956 at pt 71 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 = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 5.51031 # 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 1.456337 1.186222 -0.326715 2 6 0 1.465239 0.017192 0.283471 3 1 0 0.981469 1.326508 -1.280598 4 1 0 1.922367 2.054890 0.105078 5 1 0 1.940008 -0.066101 1.248828 6 6 0 0.742911 -1.203775 -0.221326 7 1 0 1.220094 -2.106667 0.148460 8 1 0 0.788396 -1.242599 -1.305469 9 6 0 -1.454522 1.188422 0.326754 10 6 0 -1.465214 0.019428 -0.283471 11 1 0 -0.979440 1.327946 1.280642 12 1 0 -1.919220 2.057818 -0.105008 13 1 0 -1.940109 -0.063108 -1.248831 14 6 0 -0.744748 -1.202654 0.221287 15 1 0 -1.223300 -2.104808 -0.148532 16 1 0 -0.790295 -1.241447 1.305428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318725 0.000000 3 H 1.074743 2.096343 0.000000 4 H 1.076203 2.095949 1.826452 0.000000 5 H 2.069924 1.079008 3.042393 2.409788 0.000000 6 C 2.496431 1.505768 2.753415 3.480884 2.211040 7 H 3.335374 2.142219 3.726371 4.220619 2.427549 8 H 2.702457 2.137737 2.576472 3.761511 3.038880 9 C 2.983308 3.146212 2.921763 3.493320 3.734553 10 C 3.146226 2.984792 2.947707 3.971119 3.735076 11 H 2.921762 2.947690 3.225696 3.214169 3.235361 12 H 3.493311 3.971100 3.214160 3.847329 4.608422 13 H 3.734565 3.735076 3.235377 4.608439 4.614502 14 C 3.294209 2.525061 3.410593 4.211722 3.091199 15 H 4.247715 3.452210 4.232790 5.221363 4.014407 16 H 3.688471 2.777769 4.052291 4.434547 2.973078 6 7 8 9 10 6 C 0.000000 7 H 1.086122 0.000000 8 H 1.085791 1.745533 0.000000 9 C 3.294193 4.247701 3.688455 0.000000 10 C 2.525055 3.452206 2.777760 1.318725 0.000000 11 H 3.410574 4.232772 4.052274 1.074743 2.096342 12 H 4.211705 5.221348 4.434529 1.076203 2.095950 13 H 3.091195 4.014404 2.973071 2.069926 1.079008 14 C 1.552108 2.164058 2.164050 2.496426 1.505767 15 H 2.164058 2.461378 2.475648 3.335374 2.142221 16 H 2.164051 2.475650 3.051074 2.702454 2.137737 11 12 13 14 15 11 H 0.000000 12 H 1.826452 0.000000 13 H 3.042393 2.409791 0.000000 14 C 2.753407 3.480881 2.211041 0.000000 15 H 3.726367 4.220623 2.427553 1.086122 0.000000 16 H 2.576465 3.761509 3.038881 1.085791 1.745534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6717387 3.3142868 2.1997855 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4254804030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000136 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589188. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.970755771 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559668. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.19D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.02D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.98D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.27D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009474782 -0.000891750 -0.000601093 2 6 0.002850117 -0.000528862 -0.000221220 3 1 0.000854288 0.000112370 -0.000043085 4 1 0.001167986 -0.000352964 -0.000110297 5 1 0.000202773 -0.000243196 -0.000027007 6 6 -0.000487243 0.001559546 -0.001031076 7 1 -0.000073704 0.000046957 -0.000288811 8 1 -0.000165343 0.000286902 -0.000084983 9 6 -0.009476575 -0.000876874 0.000601045 10 6 -0.002850828 -0.000524251 0.000221424 11 1 -0.000854121 0.000113768 0.000043056 12 1 -0.001168628 -0.000351220 0.000110296 13 1 -0.000203185 -0.000242893 0.000027046 14 6 0.000490062 0.001558961 0.001030938 15 1 0.000073789 0.000046863 0.000288789 16 1 0.000165830 0.000286641 0.000084979 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476575 RMS 0.002098319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 68 Maximum DWI gradient std dev = 0.005225644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 5.81712 # 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 1.483413 1.183673 -0.328488 2 6 0 1.473345 0.015316 0.282924 3 1 0 1.010713 1.330133 -1.282771 4 1 0 1.962849 2.045154 0.102893 5 1 0 1.946480 -0.074446 1.248561 6 6 0 0.741419 -1.199134 -0.224566 7 1 0 1.217765 -2.105513 0.137967 8 1 0 0.782310 -1.232240 -1.309128 9 6 0 -1.481603 1.185915 0.328528 10 6 0 -1.473323 0.017564 -0.282923 11 1 0 -1.008678 1.331619 1.282815 12 1 0 -1.959720 2.048144 -0.102824 13 1 0 -1.946595 -0.071443 -1.248563 14 6 0 -0.743248 -1.198015 0.224527 15 1 0 -1.220970 -2.103656 -0.138040 16 1 0 -0.784191 -1.231097 1.309086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318705 0.000000 3 H 1.074966 2.096228 0.000000 4 H 1.076150 2.095775 1.826988 0.000000 5 H 2.069874 1.079059 3.042391 2.409466 0.000000 6 C 2.497823 1.506037 2.754905 3.482029 2.210700 7 H 3.332700 2.141085 3.723577 4.217158 2.426865 8 H 2.699969 2.137417 2.572667 3.758828 3.039333 9 C 3.036939 3.178695 2.971316 3.557169 3.766527 10 C 3.178706 3.000506 2.982107 4.008398 3.748194 11 H 2.971314 2.982092 3.264992 3.275869 3.272789 12 H 3.557163 4.008382 3.275864 3.927961 4.646507 13 H 3.766538 3.748195 3.272805 4.646522 4.625113 14 C 3.307005 2.527620 3.426347 4.225624 3.089610 15 H 4.261043 3.453488 4.252261 5.235206 4.009126 16 H 3.695239 2.775432 4.061933 4.442404 2.966154 6 7 8 9 10 6 C 0.000000 7 H 1.086213 0.000000 8 H 1.085837 1.745368 0.000000 9 C 3.306992 4.261033 3.695226 0.000000 10 C 2.527616 3.453485 2.775426 1.318705 0.000000 11 H 3.426331 4.252246 4.061918 1.074966 2.096227 12 H 4.225611 5.235194 4.442389 1.076150 2.095775 13 H 3.089608 4.009125 2.966150 2.069874 1.079059 14 C 1.551104 2.162549 2.163468 2.497820 1.506037 15 H 2.162549 2.454305 2.478698 3.332701 2.141086 16 H 2.163470 2.478700 3.051061 2.699967 2.137417 11 12 13 14 15 11 H 0.000000 12 H 1.826988 0.000000 13 H 3.042391 2.409469 0.000000 14 C 2.754900 3.482027 2.210701 0.000000 15 H 3.723575 4.217160 2.426867 1.086213 0.000000 16 H 2.572663 3.758827 3.039334 1.085837 1.745368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925149 3.2511931 2.1773000 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9313897023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000118 0.000000 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589068. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.972116944 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559500. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.17D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 4.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.83D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.85D-12 2.59D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008330803 -0.000875284 -0.000442002 2 6 0.002497665 -0.000490556 -0.000234378 3 1 0.000788676 0.000088619 -0.000044397 4 1 0.000995677 -0.000315482 -0.000067985 5 1 0.000143017 -0.000216267 -0.000013766 6 6 -0.000456543 0.001468607 -0.001092144 7 1 -0.000067951 0.000047681 -0.000297804 8 1 -0.000169360 0.000283142 -0.000084042 9 6 -0.008332472 -0.000862268 0.000441963 10 6 -0.002498340 -0.000486540 0.000234521 11 1 -0.000788545 0.000089893 0.000044377 12 1 -0.000996235 -0.000313996 0.000067986 13 1 -0.000143379 -0.000216055 0.000013793 14 6 0.000459121 0.001468036 0.001092048 15 1 0.000068033 0.000047590 0.000297790 16 1 0.000169832 0.000282881 0.000084041 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332472 RMS 0.001853652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000402 at pt 68 Maximum DWI gradient std dev = 0.005423220 at pt 36 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 6.12392 # 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 1.510349 1.180900 -0.330006 2 6 0 1.481295 0.013334 0.282276 3 1 0 1.041204 1.333421 -1.285331 4 1 0 2.001953 2.035234 0.101774 5 1 0 1.951484 -0.082854 1.248794 6 6 0 0.739817 -1.194210 -0.228387 7 1 0 1.215455 -2.104318 0.125913 8 1 0 0.775303 -1.220774 -1.313364 9 6 0 -1.508544 1.183184 0.330045 10 6 0 -1.481276 0.015596 -0.282275 11 1 0 -1.039164 1.334956 1.285374 12 1 0 -1.998842 2.038283 -0.101705 13 1 0 -1.951613 -0.079844 -1.248795 14 6 0 -0.741637 -1.193093 0.228347 15 1 0 -1.218657 -2.102464 -0.125986 16 1 0 -0.777166 -1.219642 1.313323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318690 0.000000 3 H 1.075177 2.096116 0.000000 4 H 1.076102 2.095649 1.827468 0.000000 5 H 2.069851 1.079114 3.042406 2.409253 0.000000 6 C 2.499038 1.506230 2.756244 3.483001 2.210274 7 H 3.329786 2.139993 3.720218 4.213674 2.426709 8 H 2.697280 2.137175 2.568151 3.756178 3.040217 9 C 3.090209 3.210914 3.022123 3.619625 3.797202 10 C 3.210924 3.015884 3.017564 4.044665 3.760015 11 H 3.022119 3.017550 3.307031 3.337617 3.309909 12 H 3.619621 4.044653 3.337616 4.005967 4.682750 13 H 3.797213 3.760017 3.309925 4.682763 4.633803 14 C 3.319494 2.529783 3.442821 4.238561 3.086559 15 H 4.274293 3.454421 4.272746 5.248309 4.002329 16 H 3.700790 2.771991 4.071559 4.448096 2.956683 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.085882 1.745251 0.000000 9 C 3.319484 4.274284 3.700779 0.000000 10 C 2.529780 3.454419 2.771986 1.318690 0.000000 11 H 3.442808 4.272734 4.071546 1.075177 2.096115 12 H 4.238551 5.248300 4.448085 1.076102 2.095649 13 H 3.086558 4.002329 2.956682 2.069852 1.079114 14 C 1.550262 2.161257 2.163041 2.499035 1.506230 15 H 2.161257 2.447112 2.482564 3.329787 2.139994 16 H 2.163042 2.482565 3.051171 2.697280 2.137175 11 12 13 14 15 11 H 0.000000 12 H 1.827468 0.000000 13 H 3.042406 2.409255 0.000000 14 C 2.756240 3.483000 2.210275 0.000000 15 H 3.720217 4.213676 2.426710 1.086304 0.000000 16 H 2.568150 3.756178 3.040217 1.085882 1.745251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7147091 3.1901983 2.1555452 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4590130370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588928. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.973320241 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559310. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.15D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.68D-05 8.31D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.66D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.76D-12 2.51D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007322832 -0.000851703 -0.000320889 2 6 0.002147871 -0.000443105 -0.000244826 3 1 0.000727751 0.000068361 -0.000043626 4 1 0.000849593 -0.000282265 -0.000034540 5 1 0.000089533 -0.000189856 -0.000004543 6 6 -0.000434898 0.001365117 -0.001125512 7 1 -0.000062748 0.000049723 -0.000300982 8 1 -0.000170298 0.000275499 -0.000079267 9 6 -0.007324380 -0.000840319 0.000320857 10 6 -0.002148490 -0.000439673 0.000244919 11 1 -0.000727650 0.000069521 0.000043613 12 1 -0.000850078 -0.000280995 0.000034541 13 1 -0.000089845 -0.000189723 0.000004559 14 6 0.000437230 0.001364545 0.001125453 15 1 0.000062830 0.000049634 0.000300974 16 1 0.000170748 0.000275240 0.000079269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324380 RMS 0.001635979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 68 Maximum DWI gradient std dev = 0.005853299 at pt 36 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 6.43072 # 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 1.537136 1.177907 -0.331310 2 6 0 1.488955 0.011281 0.281523 3 1 0 1.072937 1.336366 -1.288306 4 1 0 2.039758 2.025133 0.101680 5 1 0 1.954865 -0.091227 1.249527 6 6 0 0.738080 -1.189045 -0.232767 7 1 0 1.213185 -2.103053 0.112365 8 1 0 0.767399 -1.208272 -1.318128 9 6 0 -1.535336 1.180232 0.331349 10 6 0 -1.488939 0.013554 -0.281522 11 1 0 -1.070893 1.337951 1.288349 12 1 0 -2.036666 2.028239 -0.101611 13 1 0 -1.955008 -0.088211 -1.249528 14 6 0 -0.739891 -1.187931 0.232727 15 1 0 -1.216385 -2.101203 -0.112439 16 1 0 -0.769240 -1.207152 1.318087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318674 0.000000 3 H 1.075375 2.096016 0.000000 4 H 1.076058 2.095549 1.827896 0.000000 5 H 2.069841 1.079172 3.042436 2.409095 0.000000 6 C 2.500132 1.506350 2.757534 3.483843 2.209744 7 H 3.326633 2.138941 3.716336 4.210137 2.427070 8 H 2.694468 2.137016 2.563089 3.753620 3.041500 9 C 3.143120 3.242726 3.074207 3.680747 3.826377 10 C 3.242734 3.030657 3.053957 4.079828 3.770262 11 H 3.074202 3.053944 3.351888 3.399492 3.346531 12 H 3.680745 4.079818 3.399494 4.081490 4.716994 13 H 3.826388 3.770265 3.346547 4.717005 4.640301 14 C 3.331693 2.531451 3.460052 4.250576 3.081940 15 H 4.287463 3.454947 4.294245 5.260699 3.993968 16 H 3.705184 2.767398 4.081223 4.451717 2.944612 6 7 8 9 10 6 C 0.000000 7 H 1.086394 0.000000 8 H 1.085927 1.745185 0.000000 9 C 3.331685 4.287457 3.705174 0.000000 10 C 2.531449 3.454945 2.767395 1.318674 0.000000 11 H 3.460041 4.294235 4.081212 1.075375 2.096016 12 H 4.250568 5.260693 4.451707 1.076058 2.095550 13 H 3.081940 3.993968 2.944612 2.069842 1.079172 14 C 1.549543 2.160195 2.162750 2.500131 1.506350 15 H 2.160195 2.439948 2.487249 3.326634 2.138942 16 H 2.162751 2.487250 3.051376 2.694468 2.137016 11 12 13 14 15 11 H 0.000000 12 H 1.827896 0.000000 13 H 3.042436 2.409096 0.000000 14 C 2.757531 3.483842 2.209744 0.000000 15 H 3.716336 4.210139 2.427071 1.086394 0.000000 16 H 2.563089 3.753620 3.041500 1.085927 1.745185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381923 3.1314283 2.1345727 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0095822250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000070 0.000000 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.974384432 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559234. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-05 8.49D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.68D-12 2.44D-07. 25 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006437759 -0.000824744 -0.000232985 2 6 0.001819766 -0.000388124 -0.000252234 3 1 0.000671267 0.000050475 -0.000040873 4 1 0.000726012 -0.000253078 -0.000009453 5 1 0.000043583 -0.000163967 0.000000740 6 6 -0.000416085 0.001255578 -0.001128894 7 1 -0.000058485 0.000052783 -0.000297749 8 1 -0.000167581 0.000264005 -0.000070949 9 6 -0.006439196 -0.000814786 0.000232958 10 6 -0.001820312 -0.000385236 0.000252289 11 1 -0.000671195 0.000051532 0.000040865 12 1 -0.000726435 -0.000251990 0.000009452 13 1 -0.000043846 -0.000163903 -0.000000732 14 6 0.000418175 0.001255005 0.001128866 15 1 0.000058570 0.000052696 0.000297747 16 1 0.000168005 0.000263752 0.000070952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439196 RMS 0.001443414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.006595052 at pt 72 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 6.73753 # 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 1.563771 1.174692 -0.332455 2 6 0 1.496231 0.009197 0.280662 3 1 0 1.105883 1.338931 -1.291721 4 1 0 2.076358 2.014854 0.102515 5 1 0 1.956551 -0.099444 1.250738 6 6 0 0.736200 -1.183679 -0.237648 7 1 0 1.210958 -2.101682 0.097490 8 1 0 0.758685 -1.194858 -1.323329 9 6 0 -1.561977 1.177059 0.332495 10 6 0 -1.496218 0.011482 -0.280660 11 1 0 -1.103835 1.340568 1.291764 12 1 0 -2.073283 2.018016 -0.102446 13 1 0 -1.956707 -0.096426 -1.250738 14 6 0 -0.738003 -1.182567 0.237608 15 1 0 -1.214155 -2.099835 -0.097564 16 1 0 -0.760505 -1.193751 1.323288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318656 0.000000 3 H 1.075559 2.095937 0.000000 4 H 1.076019 2.095458 1.828275 0.000000 5 H 2.069831 1.079234 3.042476 2.408947 0.000000 6 C 2.501155 1.506401 2.758858 3.484587 2.209098 7 H 3.323245 2.137929 3.711976 4.206520 2.427930 8 H 2.691610 2.136939 2.557662 3.751206 3.043129 9 C 3.195695 3.274023 3.127580 3.740625 3.853917 10 C 3.274030 3.044641 3.091164 4.113833 3.778770 11 H 3.127575 3.091152 3.399597 3.461590 3.382497 12 H 3.740623 4.113825 3.461594 4.154701 4.749138 13 H 3.853927 3.778773 3.382512 4.749148 4.644457 14 C 3.343621 2.532578 3.478033 4.261734 3.075745 15 H 4.300532 3.455035 4.316678 5.272398 3.984076 16 H 3.708540 2.761704 4.090985 4.453451 2.930046 6 7 8 9 10 6 C 0.000000 7 H 1.086482 0.000000 8 H 1.085971 1.745166 0.000000 9 C 3.343615 4.300527 3.708532 0.000000 10 C 2.532577 3.455033 2.761702 1.318656 0.000000 11 H 3.478024 4.316670 4.090975 1.075559 2.095937 12 H 4.261728 5.272393 4.453444 1.076019 2.095458 13 H 3.075747 3.984077 2.930047 2.069831 1.079234 14 C 1.548916 2.159363 2.162578 2.501154 1.506401 15 H 2.159363 2.432945 2.492706 3.323246 2.137930 16 H 2.162579 2.492706 3.051642 2.691611 2.136939 11 12 13 14 15 11 H 0.000000 12 H 1.828275 0.000000 13 H 3.042476 2.408948 0.000000 14 C 2.758857 3.484587 2.209099 0.000000 15 H 3.711977 4.206522 2.427930 1.086482 0.000000 16 H 2.557663 3.751207 3.043129 1.085971 1.745166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7628752 3.0749014 2.1143928 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5833163136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000045 0.000000 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.975326208 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0004 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19559133. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-05 8.64D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.39D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.61D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005662401 -0.000797135 -0.000174057 2 6 0.001525732 -0.000327139 -0.000255581 3 1 0.000618589 0.000034110 -0.000036338 4 1 0.000621677 -0.000227574 0.000007774 5 1 0.000005974 -0.000138674 0.000002415 6 6 -0.000395778 0.001145107 -0.001101496 7 1 -0.000055227 0.000056354 -0.000287868 8 1 -0.000160957 0.000248882 -0.000059815 9 6 -0.005663742 -0.000788416 0.000174035 10 6 -0.001526194 -0.000324733 0.000255607 11 1 -0.000618542 0.000035074 0.000036335 12 1 -0.000622048 -0.000226639 -0.000007776 13 1 -0.000006193 -0.000138666 -0.000002414 14 6 0.000397641 0.001144540 0.001101491 15 1 0.000055315 0.000056269 0.000287868 16 1 0.000161351 0.000248640 0.000059819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663742 RMS 0.001273674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000300 at pt 68 Maximum DWI gradient std dev = 0.007702589 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 7.04434 # 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 1.590265 1.171245 -0.333514 2 6 0 1.503075 0.007131 0.279698 3 1 0 1.139987 1.341047 -1.295601 4 1 0 2.111873 2.004399 0.104117 5 1 0 1.956566 -0.107367 1.252386 6 6 0 0.734187 -1.178145 -0.242933 7 1 0 1.208760 -2.100162 0.081554 8 1 0 0.749318 -1.180707 -1.328836 9 6 0 -1.588477 1.173653 0.333554 10 6 0 -1.503064 0.009427 -0.279697 11 1 0 -1.137936 1.342737 1.295644 12 1 0 -2.108816 2.007615 -0.104048 13 1 0 -1.956734 -0.104348 -1.252386 14 6 0 -0.735981 -1.177036 0.242892 15 1 0 -1.211955 -2.098319 -0.081627 16 1 0 -0.751117 -1.179613 1.328796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318633 0.000000 3 H 1.075729 2.095885 0.000000 4 H 1.075984 2.095362 1.828608 0.000000 5 H 2.069808 1.079298 3.042522 2.408775 0.000000 6 C 2.502141 1.506390 2.760275 3.485262 2.208337 7 H 3.319629 2.136953 3.707183 4.202802 2.429258 8 H 2.688780 2.136935 2.552052 3.748974 3.045030 9 C 3.247982 3.304749 3.182245 3.799391 3.879767 10 C 3.304755 3.057744 3.129057 4.146685 3.785493 11 H 3.182240 3.129045 3.450143 3.524031 3.417691 12 H 3.799391 4.146679 3.524036 4.225820 4.779162 13 H 3.879777 3.785497 3.417706 4.779171 4.646268 14 C 3.355308 2.533175 3.496707 4.272126 3.068074 15 H 4.313460 3.454687 4.339885 5.283430 3.972783 16 H 3.711049 2.755058 4.100910 4.453592 2.913262 6 7 8 9 10 6 C 0.000000 7 H 1.086566 0.000000 8 H 1.086012 1.745189 0.000000 9 C 3.355303 4.313456 3.711043 0.000000 10 C 2.533174 3.454686 2.755057 1.318633 0.000000 11 H 3.496700 4.339879 4.100901 1.075729 2.095884 12 H 4.272121 5.283426 4.453586 1.075984 2.095362 13 H 3.068076 3.972785 2.913264 2.069808 1.079298 14 C 1.548361 2.158752 2.162512 2.502141 1.506390 15 H 2.158752 2.426209 2.498827 3.319630 2.136953 16 H 2.162512 2.498827 3.051936 2.688781 2.136935 11 12 13 14 15 11 H 0.000000 12 H 1.828608 0.000000 13 H 3.042522 2.408775 0.000000 14 C 2.760274 3.485262 2.208337 0.000000 15 H 3.707185 4.202804 2.429257 1.086566 0.000000 16 H 2.552054 3.748975 3.045030 1.086012 1.745189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887182 3.0205267 2.0949708 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1793350184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000022 0.000000 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.976160048 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-05 8.76D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-12 2.51D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004983621 -0.000770552 -0.000140048 2 6 0.001272070 -0.000261662 -0.000253866 3 1 0.000568965 0.000018708 -0.000030438 4 1 0.000533700 -0.000205278 0.000017843 5 1 -0.000023050 -0.000114080 0.000001128 6 6 -0.000371246 0.001037336 -0.001044470 7 1 -0.000052731 0.000059783 -0.000271505 8 1 -0.000150509 0.000230530 -0.000046977 9 6 -0.004984881 -0.000762908 0.000140028 10 6 -0.001272437 -0.000259670 0.000253873 11 1 -0.000568943 0.000019587 0.000030438 12 1 -0.000534027 -0.000204473 -0.000017846 13 1 0.000022875 -0.000114114 -0.000001130 14 6 0.000372901 0.001036787 0.001044481 15 1 0.000052824 0.000059700 0.000271507 16 1 0.000150870 0.000230305 0.000046982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004984881 RMS 0.001124168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 69 Maximum DWI gradient std dev = 0.009179117 at pt 72 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 = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 7.35115 # 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 1.616646 1.167549 -0.334577 2 6 0 1.509483 0.005141 0.278649 3 1 0 1.175174 1.342613 -1.299969 4 1 0 2.146453 1.993768 0.106262 5 1 0 1.955015 -0.114839 1.254422 6 6 0 0.732069 -1.172473 -0.248488 7 1 0 1.206566 -2.098450 0.064913 8 1 0 0.739519 -1.166033 -1.334492 9 6 0 -1.614863 1.169997 0.334616 10 6 0 -1.509475 0.007446 -0.278648 11 1 0 -1.173121 1.344356 1.300012 12 1 0 -2.143413 1.997036 -0.106194 13 1 0 -1.955194 -0.111823 -1.254423 14 6 0 -0.733854 -1.171367 0.248448 15 1 0 -1.209759 -2.096611 -0.064986 16 1 0 -0.741295 -1.164954 1.334452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318606 0.000000 3 H 1.075885 2.095860 0.000000 4 H 1.075952 2.095253 1.828900 0.000000 5 H 2.069766 1.079365 3.042571 2.408556 0.000000 6 C 2.503115 1.506326 2.761813 3.485887 2.207470 7 H 3.315797 2.136009 3.702000 4.198969 2.431012 8 H 2.686035 2.136987 2.546427 3.746942 3.047116 9 C 3.300072 3.334900 3.238205 3.857233 3.903957 10 C 3.334906 3.069966 3.167508 4.178449 3.790508 11 H 3.238200 3.167498 3.503483 3.586969 3.452037 12 H 3.857233 4.178444 3.586975 4.295125 4.807120 13 H 3.903966 3.790511 3.452052 4.807129 4.645864 14 C 3.366793 2.533307 3.515975 4.281876 3.059126 15 H 4.326197 3.453942 4.363639 5.293834 3.960309 16 H 3.712965 2.747698 4.111073 4.452534 2.894690 6 7 8 9 10 6 C 0.000000 7 H 1.086647 0.000000 8 H 1.086049 1.745242 0.000000 9 C 3.366789 4.326193 3.712960 0.000000 10 C 2.533306 3.453942 2.747697 1.318606 0.000000 11 H 3.515968 4.363633 4.111066 1.075885 2.095860 12 H 4.281873 5.293831 4.452530 1.075952 2.095253 13 H 3.059129 3.960311 2.894694 2.069766 1.079365 14 C 1.547863 2.158333 2.162535 2.503115 1.506326 15 H 2.158333 2.419815 2.505455 3.315798 2.136009 16 H 2.162535 2.505455 3.052225 2.686036 2.136988 11 12 13 14 15 11 H 0.000000 12 H 1.828900 0.000000 13 H 3.042571 2.408556 0.000000 14 C 2.761812 3.485887 2.207470 0.000000 15 H 3.702002 4.198971 2.431011 1.086647 0.000000 16 H 2.546429 3.746943 3.047116 1.086049 1.745242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157343 2.9681153 2.0762292 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7956909834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.976898246 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558765. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.73D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-05 8.85D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.16D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.47D-12 2.57D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004388569 -0.000745856 -0.000126821 2 6 0.001059836 -0.000193161 -0.000246542 3 1 0.000521756 0.000003957 -0.000023780 4 1 0.000459484 -0.000185609 0.000021750 5 1 -0.000043879 -0.000090290 -0.000002240 6 6 -0.000341159 0.000934561 -0.000961137 7 1 -0.000050547 0.000062364 -0.000249291 8 1 -0.000136674 0.000209539 -0.000033767 9 6 -0.004389764 -0.000739146 0.000126803 10 6 -0.001060103 -0.000191510 0.000246537 11 1 -0.000521756 0.000004758 0.000023780 12 1 -0.000459775 -0.000184913 -0.000021754 13 1 0.000043743 -0.000090356 0.000002236 14 6 0.000342627 0.000934045 0.000961158 15 1 0.000050642 0.000062283 0.000249295 16 1 0.000136999 0.000209334 0.000033772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389764 RMS 0.000992228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 69 Maximum DWI gradient std dev = 0.010979004 at pt 72 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 7.65797 # 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 1.642955 1.163576 -0.335747 2 6 0 1.515485 0.003288 0.277541 3 1 0 1.211362 1.343493 -1.304865 4 1 0 2.180269 1.982961 0.108676 5 1 0 1.952063 -0.121687 1.256803 6 6 0 0.729890 -1.166685 -0.254156 7 1 0 1.204350 -2.096503 0.047992 8 1 0 0.729556 -1.151083 -1.340125 9 6 0 -1.641179 1.166064 0.335786 10 6 0 -1.515480 0.005603 -0.277540 11 1 0 -1.209308 1.345292 1.304908 12 1 0 -2.177246 1.986282 -0.108608 13 1 0 -1.952253 -0.118675 -1.256804 14 6 0 -0.731666 -1.165582 0.254116 15 1 0 -1.207539 -2.094667 -0.048065 16 1 0 -0.731308 -1.150020 1.340085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318574 0.000000 3 H 1.076026 2.095864 0.000000 4 H 1.075923 2.095127 1.829152 0.000000 5 H 2.069701 1.079432 3.042619 2.408281 0.000000 6 C 2.504089 1.506220 2.763475 3.486476 2.206518 7 H 3.311759 2.135093 3.696463 4.195012 2.433145 8 H 2.683416 2.137077 2.540923 3.745107 3.049297 9 C 3.352089 3.364516 3.295483 3.914380 3.926572 10 C 3.364521 3.081374 3.206401 4.209236 3.793978 11 H 3.295478 3.206392 3.559573 3.650593 3.485486 12 H 3.914380 4.209232 3.650599 4.362931 4.833123 13 H 3.926581 3.793981 3.485499 4.833131 4.643481 14 C 3.378127 2.533080 3.535708 4.291136 3.049180 15 H 4.338690 3.452868 4.387661 5.303665 3.946950 16 H 3.714602 2.739927 4.121569 4.450755 2.874872 6 7 8 9 10 6 C 0.000000 7 H 1.086723 0.000000 8 H 1.086081 1.745312 0.000000 9 C 3.378123 4.338687 3.714597 0.000000 10 C 2.533080 3.452868 2.739926 1.318574 0.000000 11 H 3.535702 4.387656 4.121562 1.076026 2.095864 12 H 4.291133 5.303663 4.450752 1.075923 2.095127 13 H 3.049183 3.946952 2.874875 2.069701 1.079432 14 C 1.547413 2.158068 2.162633 2.504089 1.506220 15 H 2.158068 2.413802 2.512391 3.311760 2.135093 16 H 2.162633 2.512390 3.052482 2.683417 2.137078 11 12 13 14 15 11 H 0.000000 12 H 1.829152 0.000000 13 H 3.042619 2.408281 0.000000 14 C 2.763475 3.486476 2.206518 0.000000 15 H 3.696465 4.195013 2.433144 1.086723 0.000000 16 H 2.540925 3.745108 3.049296 1.086081 1.745312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8439824 2.9174101 2.0580581 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4295943071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.977551159 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.03D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.40D-12 2.61D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.92D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003865088 -0.000723314 -0.000130134 2 6 0.000885984 -0.000123039 -0.000233663 3 1 0.000476599 -0.000010297 -0.000017004 4 1 0.000396683 -0.000167946 0.000020760 5 1 -0.000057509 -0.000067401 -0.000006718 6 6 -0.000305478 0.000837957 -0.000856857 7 1 -0.000048143 0.000063466 -0.000222323 8 1 -0.000120212 0.000186681 -0.000021518 9 6 -0.003866229 -0.000717418 0.000130116 10 6 -0.000886148 -0.000121665 0.000233653 11 1 -0.000476622 -0.000009569 0.000017004 12 1 -0.000396943 -0.000167344 -0.000020765 13 1 0.000057411 -0.000067487 0.000006715 14 6 0.000306779 0.000837488 0.000856883 15 1 0.000048240 0.000063388 0.000222327 16 1 0.000120500 0.000186501 0.000021523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866229 RMS 0.000875370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 69 Maximum DWI gradient std dev = 0.013031491 at pt 72 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 7.96480 # 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 1.669246 1.159294 -0.337145 2 6 0 1.521129 0.001645 0.276414 3 1 0 1.248480 1.343518 -1.310347 4 1 0 2.213491 1.971988 0.111049 5 1 0 1.947891 -0.127714 1.259499 6 6 0 0.727705 -1.160802 -0.259761 7 1 0 1.202092 -2.094284 0.031259 8 1 0 0.719728 -1.136122 -1.345559 9 6 0 -1.667477 1.161822 0.337184 10 6 0 -1.521127 0.003968 -0.276413 11 1 0 -1.246426 1.345374 1.310391 12 1 0 -2.210485 1.975359 -0.110981 13 1 0 -1.948089 -0.124708 -1.259500 14 6 0 -0.729472 -1.159703 0.259721 15 1 0 -1.205278 -2.092452 -0.031331 16 1 0 -0.721457 -1.135074 1.345520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318539 0.000000 3 H 1.076153 2.095895 0.000000 4 H 1.075896 2.094986 1.829369 0.000000 5 H 2.069615 1.079498 3.042665 2.407952 0.000000 6 C 2.505062 1.506084 2.765241 3.487039 2.205510 7 H 3.307525 2.134198 3.690602 4.190926 2.435608 8 H 2.680936 2.137183 2.535633 3.743445 3.051491 9 C 3.404181 3.393658 3.354128 3.971073 3.947715 10 C 3.393662 3.092077 3.245633 4.239174 3.796110 11 H 3.354123 3.245624 3.618401 3.715117 3.517988 12 H 3.971074 4.239171 3.715123 4.429546 4.857286 13 H 3.947723 3.796113 3.518001 4.857293 4.639399 14 C 3.389372 2.532629 3.555773 4.300073 3.038557 15 H 4.350892 3.451556 4.411655 5.312996 3.933054 16 H 3.716308 2.732089 4.132517 4.448783 2.854399 6 7 8 9 10 6 C 0.000000 7 H 1.086795 0.000000 8 H 1.086107 1.745386 0.000000 9 C 3.389369 4.350890 3.716305 0.000000 10 C 2.532629 3.451556 2.732089 1.318539 0.000000 11 H 3.555768 4.411651 4.132511 1.076153 2.095895 12 H 4.300070 5.312994 4.448780 1.075896 2.094986 13 H 3.038559 3.933055 2.854403 2.069615 1.079498 14 C 1.547006 2.157909 2.162790 2.505062 1.506084 15 H 2.157909 2.408184 2.519406 3.307527 2.134198 16 H 2.162790 2.519406 3.052690 2.680937 2.137183 11 12 13 14 15 11 H 0.000000 12 H 1.829369 0.000000 13 H 3.042665 2.407952 0.000000 14 C 2.765241 3.487039 2.205510 0.000000 15 H 3.690604 4.190927 2.435607 1.086795 0.000000 16 H 2.535635 3.743446 3.051490 1.086107 1.745386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8735510 2.8681303 2.0403346 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0778273333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588265. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.978127612 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558415. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.46D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.90D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.33D-12 2.63D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003402192 -0.000703098 -0.000145584 2 6 0.000744714 -0.000052564 -0.000215912 3 1 0.000433471 -0.000024101 -0.000010610 4 1 0.000343249 -0.000151650 0.000016294 5 1 -0.000065430 -0.000045470 -0.000011554 6 6 -0.000265235 0.000747982 -0.000738528 7 1 -0.000045054 0.000062671 -0.000192094 8 1 -0.000102124 0.000162840 -0.000011294 9 6 -0.003403291 -0.000697917 0.000145567 10 6 -0.000744773 -0.000051413 0.000215901 11 1 -0.000433515 -0.000023441 0.000010609 12 1 -0.000343482 -0.000151128 -0.000016298 13 1 0.000065366 -0.000045568 0.000011551 14 6 0.000266388 0.000747571 0.000738556 15 1 0.000045149 0.000062598 0.000192099 16 1 0.000102374 0.000162688 0.000011298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403291 RMS 0.000771521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000190 at pt 70 Maximum DWI gradient std dev = 0.015288262 at pt 72 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 8.27162 # 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 1.695567 1.154665 -0.338902 2 6 0 1.526461 0.000286 0.275315 3 1 0 1.286474 1.342485 -1.316510 4 1 0 2.246258 1.960870 0.113061 5 1 0 1.942646 -0.132695 1.262513 6 6 0 0.725578 -1.154848 -0.265126 7 1 0 1.199790 -2.091765 0.015193 8 1 0 0.710347 -1.121420 -1.350633 9 6 0 -1.693805 1.157233 0.338941 10 6 0 -1.526461 0.002618 -0.275314 11 1 0 -1.284423 1.344398 1.316554 12 1 0 -2.243269 1.964291 -0.112994 13 1 0 -1.942852 -0.129696 -1.262515 14 6 0 -0.727336 -1.153752 0.265086 15 1 0 -1.202972 -2.089937 -0.015266 16 1 0 -0.712054 -1.120385 1.350595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318502 0.000000 3 H 1.076267 2.095948 0.000000 4 H 1.075871 2.094832 1.829552 0.000000 5 H 2.069510 1.079562 3.042709 2.407578 0.000000 6 C 2.506027 1.505930 2.767072 3.487577 2.204481 7 H 3.303102 2.133321 3.684430 4.186709 2.438360 8 H 2.678585 2.137282 2.530595 3.741916 3.053633 9 C 3.456490 3.422381 3.414221 4.027524 3.967453 10 C 3.422385 3.102181 3.285108 4.268371 3.797095 11 H 3.414216 3.285100 3.680019 3.780759 3.549465 12 H 4.027525 4.268368 3.780764 4.495215 4.879678 13 H 3.967460 3.797098 3.549476 4.879684 4.633883 14 C 3.400596 2.532096 3.576042 4.308857 3.027578 15 H 4.362764 3.450113 4.435324 5.321907 3.918984 16 H 3.718453 2.724533 4.144067 4.447160 2.833853 6 7 8 9 10 6 C 0.000000 7 H 1.086862 0.000000 8 H 1.086129 1.745453 0.000000 9 C 3.400593 4.362762 3.718449 0.000000 10 C 2.532096 3.450113 2.724533 1.318502 0.000000 11 H 3.576038 4.435321 4.144062 1.076267 2.095948 12 H 4.308854 5.321906 4.447157 1.075871 2.094832 13 H 3.027580 3.918986 2.833857 2.069510 1.079562 14 C 1.546637 2.157806 2.162990 2.506027 1.505930 15 H 2.157806 2.402956 2.526267 3.303104 2.133321 16 H 2.162990 2.526267 3.052844 2.678586 2.137282 11 12 13 14 15 11 H 0.000000 12 H 1.829552 0.000000 13 H 3.042709 2.407578 0.000000 14 C 2.767072 3.487577 2.204481 0.000000 15 H 3.684431 4.186709 2.438359 1.086862 0.000000 16 H 2.530597 3.741917 3.053633 1.086129 1.745453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9045364 2.8200230 2.0229465 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7372874814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.978635381 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558297. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.64D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D-12 2.63D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002990534 -0.000685173 -0.000168877 2 6 0.000629022 0.000017173 -0.000194505 3 1 0.000392685 -0.000037498 -0.000004726 4 1 0.000297419 -0.000136235 0.000009782 5 1 -0.000069400 -0.000024533 -0.000016306 6 6 -0.000222328 0.000664514 -0.000613820 7 1 -0.000040982 0.000059834 -0.000160316 8 1 -0.000083530 0.000138953 -0.000003778 9 6 -0.002991598 -0.000680625 0.000168859 10 6 -0.000628978 0.000018144 0.000194495 11 1 -0.000392748 -0.000036901 0.000004725 12 1 -0.000297628 -0.000135781 -0.000009787 13 1 0.000069369 -0.000024636 0.000016305 14 6 0.000223348 0.000664168 0.000613847 15 1 0.000041073 0.000059768 0.000160320 16 1 0.000083743 0.000138828 0.000003782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991598 RMS 0.000679112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.017768644 at pt 72 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 = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 8.57843 # 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 1.721949 1.149646 -0.341153 2 6 0 1.531504 -0.000701 0.274301 3 1 0 1.325319 1.340154 -1.323479 4 1 0 2.278648 1.949649 0.114400 5 1 0 1.936405 -0.136369 1.265884 6 6 0 0.723577 -1.148850 -0.270080 7 1 0 1.197466 -2.088931 0.000265 8 1 0 0.701715 -1.107245 -1.355209 9 6 0 -1.720195 1.152255 0.341191 10 6 0 -1.531505 0.001639 -0.274300 11 1 0 -1.323272 1.342126 1.323523 12 1 0 -2.275676 1.953120 -0.114333 13 1 0 -1.936616 -0.133380 -1.265887 14 6 0 -0.725326 -1.147757 0.270040 15 1 0 -1.200645 -2.087107 -0.000337 16 1 0 -0.703400 -1.106224 1.355171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318465 0.000000 3 H 1.076371 2.096021 0.000000 4 H 1.075847 2.094673 1.829704 0.000000 5 H 2.069395 1.079624 3.042754 2.407181 0.000000 6 C 2.506967 1.505770 2.768914 3.488089 2.203465 7 H 3.298489 2.132459 3.677943 4.182357 2.441377 8 H 2.676331 2.137356 2.525797 3.740464 3.055682 9 C 3.509125 3.450700 3.475858 4.083873 3.985767 10 C 3.450704 3.111751 3.324732 4.296871 3.797054 11 H 3.475854 3.324725 3.744550 3.847712 3.579772 12 H 4.083874 4.296868 3.847717 4.560065 4.900265 13 H 3.985774 3.797057 3.579782 4.900271 4.627112 14 C 3.411858 2.531608 3.596408 4.317639 3.016525 15 H 4.374275 3.448645 4.458398 5.330482 3.905096 16 H 3.721395 2.717583 4.156396 4.446401 2.813745 6 7 8 9 10 6 C 0.000000 7 H 1.086927 0.000000 8 H 1.086146 1.745504 0.000000 9 C 3.411856 4.374273 3.721392 0.000000 10 C 2.531608 3.448645 2.717583 1.318465 0.000000 11 H 3.596404 4.458394 4.156391 1.076371 2.096021 12 H 4.317637 5.330480 4.446399 1.075847 2.094673 13 H 3.016527 3.905098 2.813748 2.069395 1.079624 14 C 1.546302 2.157711 2.163220 2.506967 1.505770 15 H 2.157711 2.398112 2.532741 3.298490 2.132459 16 H 2.163220 2.532741 3.052950 2.676332 2.137356 11 12 13 14 15 11 H 0.000000 12 H 1.829704 0.000000 13 H 3.042754 2.407181 0.000000 14 C 2.768914 3.488089 2.203465 0.000000 15 H 3.677945 4.182358 2.441376 1.086927 0.000000 16 H 2.525798 3.740464 3.055681 1.086146 1.745504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9370151 2.7729117 2.0058147 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4055308728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19588067. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.979081611 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558145. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-02 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.36D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-07 4.87D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.15D-12 2.62D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002622653 -0.000669700 -0.000195894 2 6 0.000532111 0.000085331 -0.000171103 3 1 0.000354769 -0.000050518 0.000000997 4 1 0.000257815 -0.000121338 0.000002516 5 1 -0.000071178 -0.000004583 -0.000021087 6 6 -0.000179085 0.000587236 -0.000490199 7 1 -0.000035864 0.000055106 -0.000128710 8 1 -0.000065511 0.000115867 0.000000854 9 6 -0.002623688 -0.000665715 0.000195876 10 6 -0.000531965 0.000086153 0.000171097 11 1 -0.000354852 -0.000049980 -0.000001000 12 1 -0.000258000 -0.000120945 -0.000002520 13 1 0.000071177 -0.000004689 0.000021087 14 6 0.000179984 0.000586957 0.000490223 15 1 0.000035948 0.000055049 0.000128713 16 1 0.000065688 0.000115770 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623688 RMS 0.000597073 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 47 Maximum DWI gradient std dev = 0.020629688 at pt 72 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 8.88523 # 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 1.748391 1.144199 -0.344030 2 6 0 1.536245 -0.001225 0.273428 3 1 0 1.365009 1.336259 -1.331404 4 1 0 2.310659 1.938391 0.114783 5 1 0 1.929145 -0.138447 1.269681 6 6 0 0.721766 -1.142846 -0.274470 7 1 0 1.195169 -2.085776 -0.013092 8 1 0 0.694107 -1.093861 -1.359173 9 6 0 -1.746646 1.146848 0.344069 10 6 0 -1.536247 0.001122 -0.273428 11 1 0 -1.362968 1.338291 1.331448 12 1 0 -2.307704 1.941911 -0.114716 13 1 0 -1.929358 -0.135468 -1.269684 14 6 0 -0.723505 -1.141756 0.274431 15 1 0 -1.198342 -2.083956 0.013020 16 1 0 -0.695772 -1.092851 1.359136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318430 0.000000 3 H 1.076465 2.096109 0.000000 4 H 1.075823 2.094516 1.829829 0.000000 5 H 2.069279 1.079685 3.042803 2.406782 0.000000 6 C 2.507862 1.505612 2.770709 3.488570 2.202495 7 H 3.293678 2.131614 3.671119 4.177869 2.444651 8 H 2.674125 2.137390 2.521183 3.739029 3.057615 9 C 3.562130 3.478568 3.539135 4.140149 4.002522 10 C 3.478571 3.120780 3.364400 4.324628 3.795999 11 H 3.539132 3.364394 3.812170 3.916111 3.608681 12 H 4.140150 4.324625 3.916115 4.624063 4.918875 13 H 4.002528 3.796001 3.608690 4.918880 4.619137 14 C 3.423209 2.531261 3.616788 4.326540 3.005612 15 H 4.385397 3.447252 4.480638 5.338794 3.891707 16 H 3.725467 2.711514 4.169700 4.446962 2.794473 6 7 8 9 10 6 C 0.000000 7 H 1.086990 0.000000 8 H 1.086161 1.745535 0.000000 9 C 3.423206 4.385395 3.725464 0.000000 10 C 2.531261 3.447252 2.711514 1.318430 0.000000 11 H 3.616784 4.480635 4.169696 1.076465 2.096109 12 H 4.326538 5.338792 4.446960 1.075823 2.094516 13 H 3.005614 3.891708 2.794476 2.069279 1.079685 14 C 1.545995 2.157581 2.163465 2.507862 1.505612 15 H 2.157581 2.393654 2.538615 3.293679 2.131614 16 H 2.163465 2.538615 3.053026 2.674126 2.137390 11 12 13 14 15 11 H 0.000000 12 H 1.829829 0.000000 13 H 3.042803 2.406782 0.000000 14 C 2.770709 3.488570 2.202495 0.000000 15 H 3.671121 4.177870 2.444650 1.086990 0.000000 16 H 2.521184 3.739030 3.057615 1.086161 1.745535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9710188 2.7267302 1.9889111 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0812052832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000121 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.979473122 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19558001. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.95D-02 3.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.30D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-12 2.58D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.70D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002293023 -0.000656760 -0.000223019 2 6 0.000448653 0.000151137 -0.000147540 3 1 0.000320361 -0.000063238 0.000007360 4 1 0.000223363 -0.000106761 -0.000004446 5 1 -0.000072312 0.000014442 -0.000026498 6 6 -0.000137808 0.000515722 -0.000374083 7 1 -0.000029904 0.000048903 -0.000098782 8 1 -0.000048959 0.000094275 0.000002883 9 6 -0.002294036 -0.000653279 0.000223000 10 6 -0.000448409 0.000151831 0.000147538 11 1 -0.000320463 -0.000062752 -0.000007364 12 1 -0.000223526 -0.000106421 0.000004442 13 1 0.000072339 0.000014334 0.000026500 14 6 0.000138597 0.000515509 0.000374105 15 1 0.000029979 0.000048856 0.000098785 16 1 0.000049103 0.000094202 -0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294036 RMS 0.000524736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 95 Maximum DWI gradient std dev = 0.024212968 at pt 96 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 = 0.30677 NET REACTION COORDINATE UP TO THIS POINT = 9.19200 # 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 1.774851 1.138288 -0.347651 2 6 0 1.540627 -0.001192 0.272751 3 1 0 1.405552 1.330522 -1.340441 4 1 0 2.342193 1.927190 0.113977 5 1 0 1.920738 -0.138609 1.273990 6 6 0 0.720202 -1.136886 -0.278168 7 1 0 1.192969 -2.082309 -0.024495 8 1 0 0.687757 -1.081521 -1.362446 9 6 0 -1.773115 1.140977 0.347690 10 6 0 -1.540628 0.001162 -0.272751 11 1 0 -1.403521 1.332615 1.340485 12 1 0 -2.339256 1.930757 -0.113911 13 1 0 -1.920951 -0.135643 -1.273993 14 6 0 -0.721932 -1.135798 0.278129 15 1 0 -1.196138 -2.080492 0.024423 16 1 0 -0.689403 -1.080521 1.362409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318398 0.000000 3 H 1.076553 2.096209 0.000000 4 H 1.075799 2.094367 1.829929 0.000000 5 H 2.069171 1.079744 3.042863 2.406404 0.000000 6 C 2.508690 1.505460 2.772405 3.489010 2.201599 7 H 3.288656 2.130791 3.663921 4.173245 2.448199 8 H 2.671916 2.137374 2.516678 3.737557 3.059432 9 C 3.615462 3.505859 3.604114 4.196250 4.017452 10 C 3.505862 3.129171 3.403989 4.351488 3.793811 11 H 3.604111 3.403983 3.883073 3.986002 3.635879 12 H 4.196251 4.351485 3.986006 4.686994 4.935189 13 H 4.017457 3.793813 3.635888 4.935194 4.609859 14 C 3.434675 2.531113 3.637127 4.335632 2.994968 15 H 4.396107 3.446018 4.501851 5.346898 3.879077 16 H 3.730946 2.706536 4.184180 4.449211 2.776301 6 7 8 9 10 6 C 0.000000 7 H 1.087053 0.000000 8 H 1.086175 1.745545 0.000000 9 C 3.434673 4.396106 3.730944 0.000000 10 C 2.531113 3.446018 2.706536 1.318398 0.000000 11 H 3.637124 4.501849 4.184176 1.076553 2.096209 12 H 4.335631 5.346897 4.449209 1.075799 2.094367 13 H 2.994969 3.879079 2.776304 2.069171 1.079744 14 C 1.545709 2.157386 2.163713 2.508690 1.505460 15 H 2.157386 2.389609 2.543700 3.288657 2.130791 16 H 2.163713 2.543699 3.053097 2.671917 2.137375 11 12 13 14 15 11 H 0.000000 12 H 1.829929 0.000000 13 H 3.042863 2.406404 0.000000 14 C 2.772405 3.489010 2.201599 0.000000 15 H 3.663922 4.173245 2.448199 1.087053 0.000000 16 H 2.516679 3.737557 3.059431 1.086175 1.745545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0065124 2.6815368 1.9722651 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7642629181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000051 0.000000 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587841. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.979816563 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19557845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-02 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-03 8.79D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.25D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-12 2.53D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997813 -0.000646641 -0.000247297 2 6 0.000375329 0.000214132 -0.000125617 3 1 0.000289966 -0.000075709 0.000015670 4 1 0.000193398 -0.000092512 -0.000010472 5 1 -0.000073837 0.000032561 -0.000033653 6 6 -0.000100429 0.000449713 -0.000270017 7 1 -0.000023477 0.000041815 -0.000071659 8 1 -0.000034462 0.000074644 0.000002989 9 6 -0.001998808 -0.000643612 0.000247277 10 6 -0.000374992 0.000214714 0.000125618 11 1 -0.000290087 -0.000075269 -0.000015675 12 1 -0.000193539 -0.000092217 0.000010469 13 1 0.000073891 0.000032450 0.000033656 14 6 0.000101117 0.000449558 0.000270036 15 1 0.000023540 0.000041778 0.000071662 16 1 0.000034576 0.000074593 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998808 RMS 0.000461714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 37 Maximum DWI gradient std dev = 0.029102968 at pt 96 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 = 0.30675 NET REACTION COORDINATE UP TO THIS POINT = 9.49875 # 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 1.801241 1.131889 -0.352105 2 6 0 1.544557 -0.000506 0.272310 3 1 0 1.446944 1.322678 -1.350715 4 1 0 2.373077 1.916158 0.111816 5 1 0 1.910988 -0.136541 1.278888 6 6 0 0.718930 -1.131031 -0.281075 7 1 0 1.190955 -2.078549 -0.033629 8 1 0 0.682840 -1.070464 -1.364976 9 6 0 -1.799515 1.134618 0.352143 10 6 0 -1.544557 0.001854 -0.272310 11 1 0 -1.444925 1.324834 1.350759 12 1 0 -2.370156 1.919772 -0.111750 13 1 0 -1.911197 -0.133590 -1.278892 14 6 0 -0.720652 -1.129946 0.281036 15 1 0 -1.194118 -2.076736 0.033557 16 1 0 -0.684469 -1.069471 1.364939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318370 0.000000 3 H 1.076638 2.096319 0.000000 4 H 1.075777 2.094231 1.830010 0.000000 5 H 2.069082 1.079804 3.042938 2.406067 0.000000 6 C 2.509433 1.505318 2.773955 3.489402 2.200795 7 H 3.283412 2.130000 3.656309 4.168483 2.452049 8 H 2.669660 2.137305 2.512207 3.736003 3.061139 9 C 3.668980 3.532378 3.670775 4.251950 4.030202 10 C 3.532380 3.136756 3.443343 4.377210 3.790272 11 H 3.670772 3.443339 3.957382 4.057312 3.661002 12 H 4.251950 4.377208 4.057316 4.748500 4.948787 13 H 4.030207 3.790273 3.661009 4.948791 4.599059 14 C 3.446260 2.531182 3.657383 4.344944 2.984642 15 H 4.406380 3.445007 4.521884 5.354830 3.867413 16 H 3.738045 2.702791 4.200009 4.453413 2.759377 6 7 8 9 10 6 C 0.000000 7 H 1.087119 0.000000 8 H 1.086191 1.745538 0.000000 9 C 3.446259 4.406379 3.738043 0.000000 10 C 2.531182 3.445007 2.702791 1.318370 0.000000 11 H 3.657380 4.521882 4.200006 1.076638 2.096319 12 H 4.344943 5.354829 4.453411 1.075777 2.094231 13 H 2.984644 3.867415 2.759379 2.069082 1.079804 14 C 1.545434 2.157105 2.163950 2.509433 1.505318 15 H 2.157105 2.386020 2.547832 3.283412 2.130000 16 H 2.163950 2.547832 3.053190 2.669661 2.137305 11 12 13 14 15 11 H 0.000000 12 H 1.830010 0.000000 13 H 3.042938 2.406067 0.000000 14 C 2.773955 3.489402 2.200795 0.000000 15 H 3.656310 4.168484 2.452048 1.087119 0.000000 16 H 2.512208 3.736003 3.061139 1.086191 1.745538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0433893 2.6375001 1.9559559 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4558701153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000079 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587755. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.980118414 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19557727. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.88D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-03 8.49D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-05 8.85D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-10 3.06D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-12 2.47D-07. 27 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.61D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001734493 -0.000639241 -0.000266685 2 6 0.000310978 0.000273562 -0.000106744 3 1 0.000263849 -0.000087928 0.000027267 4 1 0.000167415 -0.000078764 -0.000015305 5 1 -0.000076279 0.000049737 -0.000043776 6 6 -0.000068157 0.000389082 -0.000180580 7 1 -0.000017112 0.000034554 -0.000048044 8 1 -0.000022273 0.000057254 0.000002072 9 6 -0.001735475 -0.000636614 0.000266665 10 6 -0.000310552 0.000274046 0.000106748 11 1 -0.000263988 -0.000087527 -0.000027273 12 1 -0.000167535 -0.000078509 0.000015302 13 1 0.000076359 0.000049622 0.000043781 14 6 0.000068753 0.000388978 0.000180596 15 1 0.000017164 0.000034527 0.000048046 16 1 0.000022361 0.000057222 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735475 RMS 0.000407746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 43 Maximum DWI gradient std dev = 0.036041731 at pt 144 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 = 0.30672 NET REACTION COORDINATE UP TO THIS POINT = 9.80548 # 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 1.827435 1.124996 -0.357437 2 6 0 1.547925 0.000913 0.272127 3 1 0 1.489138 1.312512 -1.362284 4 1 0 2.403079 1.905419 0.108206 5 1 0 1.899683 -0.131963 1.284410 6 6 0 0.717981 -1.125353 -0.283128 7 1 0 1.189215 -2.074527 -0.040259 8 1 0 0.679471 -1.060900 -1.366740 9 6 0 -1.825720 1.127765 0.357475 10 6 0 -1.547923 0.003278 -0.272126 11 1 0 -1.487135 1.314731 1.362328 12 1 0 -2.400175 1.909079 -0.108141 13 1 0 -1.899885 -0.129028 -1.284413 14 6 0 -0.719694 -1.124268 0.283089 15 1 0 -1.192372 -2.072716 0.040188 16 1 0 -0.681086 -1.059912 1.366704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318347 0.000000 3 H 1.076720 2.096436 0.000000 4 H 1.075755 2.094111 1.830074 0.000000 5 H 2.069016 1.079864 3.043032 2.405782 0.000000 6 C 2.510076 1.505187 2.775328 3.489738 2.200095 7 H 3.277938 2.129251 3.648251 4.163589 2.456231 8 H 2.667332 2.137182 2.507721 3.734346 3.062751 9 C 3.722452 3.557887 3.738981 4.306927 4.040389 10 C 3.557889 3.143325 3.482280 4.401501 3.785113 11 H 3.738979 3.482276 4.035061 4.129830 3.683684 12 H 4.306927 4.401499 4.129833 4.808125 4.959216 13 H 4.040393 3.785115 3.683690 4.959220 4.586456 14 C 3.457938 2.531452 3.677511 4.354458 2.974635 15 H 4.416187 3.444265 4.540616 5.362598 3.856866 16 H 3.746887 2.700359 4.217303 4.459717 2.743762 6 7 8 9 10 6 C 0.000000 7 H 1.087188 0.000000 8 H 1.086211 1.745517 0.000000 9 C 3.457937 4.416186 3.746886 0.000000 10 C 2.531452 3.444265 2.700359 1.318347 0.000000 11 H 3.677509 4.540614 4.217300 1.076720 2.096436 12 H 4.354457 5.362597 4.459716 1.075755 2.094111 13 H 2.974636 3.856867 2.743764 2.069016 1.079864 14 C 1.545158 2.156729 2.164166 2.510076 1.505187 15 H 2.156729 2.382946 2.550885 3.277939 2.129251 16 H 2.164166 2.550885 3.053332 2.667333 2.137182 11 12 13 14 15 11 H 0.000000 12 H 1.830074 0.000000 13 H 3.043032 2.405782 0.000000 14 C 2.775327 3.489738 2.200095 0.000000 15 H 3.648252 4.163590 2.456230 1.087188 0.000000 16 H 2.507722 3.734347 3.062750 1.086211 1.745517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0814792 2.5948625 1.9400948 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1580486076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000110 0.000000 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.980384894 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19557651. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.84D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-03 8.18D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-12 2.40D-07. 24 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001501301 -0.000634061 -0.000280099 2 6 0.000255782 0.000328368 -0.000091726 3 1 0.000241937 -0.000099753 0.000043234 4 1 0.000145009 -0.000065833 -0.000019054 5 1 -0.000079674 0.000065793 -0.000057908 6 6 -0.000041454 0.000333872 -0.000106526 7 1 -0.000011376 0.000027866 -0.000028253 8 1 -0.000012347 0.000042228 0.000001109 9 6 -0.001502273 -0.000631790 0.000280079 10 6 -0.000255275 0.000328767 0.000091734 11 1 -0.000242093 -0.000099385 -0.000043241 12 1 -0.000145110 -0.000065613 0.000019052 13 1 0.000079778 0.000065673 0.000057914 14 6 0.000041965 0.000333810 0.000106540 15 1 0.000011418 0.000027848 0.000028254 16 1 0.000012411 0.000042210 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502273 RMS 0.000362535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.045757277 at pt 144 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 = 0.30670 NET REACTION COORDINATE UP TO THIS POINT = 10.11218 # 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 1.853285 1.117621 -0.363635 2 6 0 1.550631 0.003122 0.272195 3 1 0 1.532026 1.299889 -1.375106 4 1 0 2.431964 1.895089 0.103140 5 1 0 1.886660 -0.124676 1.290523 6 6 0 0.717369 -1.119916 -0.284301 7 1 0 1.187826 -2.070279 -0.044255 8 1 0 0.677690 -1.052995 -1.367746 9 6 0 -1.851581 1.120429 0.363673 10 6 0 -1.550625 0.005491 -0.272195 11 1 0 -1.530043 1.302174 1.375150 12 1 0 -2.429076 1.898792 -0.103075 13 1 0 -1.886850 -0.121761 -1.290527 14 6 0 -0.719073 -1.118833 0.284263 15 1 0 -1.190976 -2.068470 0.044184 16 1 0 -0.679292 -1.052010 1.367710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318328 0.000000 3 H 1.076802 2.096558 0.000000 4 H 1.075734 2.094007 1.830127 0.000000 5 H 2.068975 1.079926 3.043145 2.405553 0.000000 6 C 2.510613 1.505068 2.776505 3.490015 2.199504 7 H 3.272239 2.128558 3.639735 4.158575 2.460766 8 H 2.664928 2.137012 2.503200 3.732584 3.064275 9 C 3.775582 3.582149 3.808459 4.360818 4.047689 10 C 3.582151 3.148675 3.520599 4.424079 3.778090 11 H 3.808457 3.520596 4.115844 4.203220 3.703636 12 H 4.360818 4.424077 4.203222 4.865414 4.966097 13 H 4.047692 3.778091 3.703641 4.966100 4.571784 14 C 3.469658 2.531893 3.697454 4.364122 2.964920 15 H 4.425497 3.443819 4.557957 5.370193 3.847537 16 H 3.757500 2.699261 4.236083 4.468159 2.729471 6 7 8 9 10 6 C 0.000000 7 H 1.087263 0.000000 8 H 1.086235 1.745489 0.000000 9 C 3.469657 4.425496 3.757499 0.000000 10 C 2.531893 3.443819 2.699262 1.318328 0.000000 11 H 3.697452 4.557955 4.236081 1.076802 2.096558 12 H 4.364121 5.370192 4.468158 1.075734 2.094007 13 H 2.964921 3.847537 2.729473 2.068975 1.079926 14 C 1.544872 2.156255 2.164351 2.510613 1.505068 15 H 2.156255 2.380446 2.552773 3.272239 2.128558 16 H 2.164351 2.552772 3.053543 2.664928 2.137012 11 12 13 14 15 11 H 0.000000 12 H 1.830127 0.000000 13 H 3.043145 2.405553 0.000000 14 C 2.776505 3.490015 2.199504 0.000000 15 H 3.639736 4.158575 2.460766 1.087263 0.000000 16 H 2.503201 3.732585 3.064275 1.086235 1.745489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205784 2.5538856 1.9247980 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8731360590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000141 0.000000 Rot= 1.000000 0.000000 0.000189 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.980621787 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19557381. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-02 3.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.65D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-12 2.32D-07. 24 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296748 -0.000630079 -0.000287280 2 6 0.000210293 0.000377123 -0.000080757 3 1 0.000223778 -0.000110831 0.000063928 4 1 0.000125761 -0.000054118 -0.000022055 5 1 -0.000083667 0.000080366 -0.000076451 6 6 -0.000020146 0.000284201 -0.000047294 7 1 -0.000006764 0.000022436 -0.000012309 8 1 -0.000004440 0.000029577 0.000000967 9 6 -0.001297712 -0.000628120 0.000287259 10 6 -0.000209714 0.000377453 0.000080767 11 1 -0.000223950 -0.000110490 -0.000063936 12 1 -0.000125844 -0.000053927 0.000022053 13 1 0.000083793 0.000080239 0.000076458 14 6 0.000020581 0.000284173 0.000047306 15 1 0.000006798 0.000022426 0.000012310 16 1 0.000004485 0.000029571 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297712 RMS 0.000325580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 59 Maximum DWI gradient std dev = 0.058742416 at pt 144 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 = 0.30669 NET REACTION COORDINATE UP TO THIS POINT = 10.41887 # 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 1.878645 1.109795 -0.370634 2 6 0 1.552606 0.006142 0.272485 3 1 0 1.575445 1.284785 -1.389025 4 1 0 2.459535 1.885258 0.096687 5 1 0 1.871852 -0.114603 1.297119 6 6 0 0.717086 -1.114775 -0.284611 7 1 0 1.186836 -2.065842 -0.045604 8 1 0 0.677460 -1.046840 -1.368024 9 6 0 -1.876953 1.112641 0.370671 10 6 0 -1.552595 0.008515 -0.272484 11 1 0 -1.573485 1.287135 1.389069 12 1 0 -2.456661 1.889004 -0.096622 13 1 0 -1.872026 -0.111710 -1.297122 14 6 0 -0.718783 -1.113693 0.284573 15 1 0 -1.189979 -2.064035 0.045533 16 1 0 -0.679054 -1.045855 1.367989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318314 0.000000 3 H 1.076881 2.096679 0.000000 4 H 1.075716 2.093920 1.830170 0.000000 5 H 2.068959 1.079987 3.043273 2.405380 0.000000 6 C 2.511042 1.504960 2.777481 3.490232 2.199022 7 H 3.266331 2.127930 3.630771 4.153457 2.465661 8 H 2.662463 2.136802 2.498658 3.730733 3.065718 9 C 3.828062 3.604976 3.878816 4.413290 4.051909 10 C 3.604977 3.152660 3.558113 4.444732 3.769038 11 H 3.878815 3.558110 4.199235 4.277061 3.720708 12 H 4.413290 4.444730 4.277063 4.919996 4.969203 13 H 4.051911 3.769039 3.720712 4.969205 4.554856 14 C 3.481354 2.532466 3.717137 4.373867 2.955472 15 H 4.434280 3.443677 4.573852 5.377591 3.839474 16 H 3.769808 2.699468 4.256263 4.478657 2.716500 6 7 8 9 10 6 C 0.000000 7 H 1.087344 0.000000 8 H 1.086264 1.745458 0.000000 9 C 3.481353 4.434280 3.769808 0.000000 10 C 2.532466 3.443677 2.699468 1.318314 0.000000 11 H 3.717135 4.573851 4.256261 1.076881 2.096679 12 H 4.373866 5.377590 4.478656 1.075716 2.093920 13 H 2.955473 3.839475 2.716501 2.068959 1.079987 14 C 1.544569 2.155687 2.164496 2.511042 1.504960 15 H 2.155687 2.378562 2.553460 3.266331 2.127930 16 H 2.164496 2.553460 3.053833 2.662463 2.136802 11 12 13 14 15 11 H 0.000000 12 H 1.830170 0.000000 13 H 3.043273 2.405380 0.000000 14 C 2.777481 3.490232 2.199022 0.000000 15 H 3.630772 4.153457 2.465661 1.087344 0.000000 16 H 2.498659 3.730733 3.065717 1.086264 1.745458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1604952 2.5147908 1.9101598 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6032130118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000172 0.000000 Rot= 1.000000 0.000000 0.000206 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.980834232 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19557099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-03 7.54D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-05 8.48D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.44D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.55D-12 2.25D-07. 24 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119175 -0.000625945 -0.000288537 2 6 0.000174614 0.000418290 -0.000073565 3 1 0.000208602 -0.000120619 0.000088745 4 1 0.000109226 -0.000043986 -0.000024672 5 1 -0.000087661 0.000092956 -0.000098932 6 6 -0.000003660 0.000240170 -0.000001539 7 1 -0.000003597 0.000018755 -0.000000025 8 1 0.000001767 0.000019225 0.000002216 9 6 -0.001120131 -0.000624256 0.000288516 10 6 -0.000173974 0.000418564 0.000073578 11 1 -0.000208789 -0.000120300 -0.000088754 12 1 -0.000109293 -0.000043820 0.000024670 13 1 0.000087805 0.000092821 0.000098939 14 6 0.000004028 0.000240167 0.000001549 15 1 0.000003625 0.000018750 0.000000026 16 1 -0.000001738 0.000019229 -0.000002215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120131 RMS 0.000296048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 11 Maximum DWI gradient std dev = 0.075034374 at pt 143 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 = 0.30669 NET REACTION COORDINATE UP TO THIS POINT = 10.72557 # 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 1.903398 1.101559 -0.378314 2 6 0 1.553827 0.009959 0.272939 3 1 0 1.619199 1.267281 -1.403792 4 1 0 2.485672 1.875977 0.088980 5 1 0 1.855302 -0.101792 1.304018 6 6 0 0.717113 -1.109961 -0.284112 7 1 0 1.186258 -2.061250 -0.044414 8 1 0 0.678677 -1.042438 -1.367628 9 6 0 -1.901718 1.104443 0.378352 10 6 0 -1.553810 0.012333 -0.272938 11 1 0 -1.617266 1.269697 1.403835 12 1 0 -2.482813 1.879762 -0.088915 13 1 0 -1.855457 -0.098924 -1.304021 14 6 0 -0.718802 -1.108878 0.284074 15 1 0 -1.189394 -2.059444 0.044344 16 1 0 -0.680264 -1.041451 1.367593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318303 0.000000 3 H 1.076958 2.096798 0.000000 4 H 1.075700 2.093848 1.830206 0.000000 5 H 2.068963 1.080046 3.043410 2.405256 0.000000 6 C 2.511368 1.504864 2.778259 3.490391 2.198645 7 H 3.260237 2.127376 3.621390 4.148257 2.470904 8 H 2.659964 2.136559 2.494131 3.728818 3.067076 9 C 3.879621 3.626265 3.949609 4.464101 4.053031 10 C 3.626266 3.155217 3.594678 4.463359 3.757907 11 H 3.949608 3.594676 4.284564 4.350922 3.734926 12 H 4.464101 4.463358 4.350924 4.971670 4.968507 13 H 4.053033 3.757908 3.734930 4.968509 4.535593 14 C 3.492954 2.533133 3.736479 4.383615 2.946272 15 H 4.442516 3.443827 4.588288 5.384760 3.832670 16 H 3.783648 2.700905 4.277656 4.491034 2.704828 6 7 8 9 10 6 C 0.000000 7 H 1.087430 0.000000 8 H 1.086298 1.745426 0.000000 9 C 3.492953 4.442515 3.783647 0.000000 10 C 2.533133 3.443827 2.700905 1.318303 0.000000 11 H 3.736478 4.588287 4.277655 1.076958 2.096798 12 H 4.383614 5.384760 4.491033 1.075700 2.093848 13 H 2.946273 3.832670 2.704829 2.068963 1.080046 14 C 1.544244 2.155034 2.164598 2.511368 1.504865 15 H 2.155034 2.377310 2.552970 3.260237 2.127376 16 H 2.164598 2.552970 3.054203 2.659964 2.136559 11 12 13 14 15 11 H 0.000000 12 H 1.830206 0.000000 13 H 3.043410 2.405256 0.000000 14 C 2.778259 3.490391 2.198645 0.000000 15 H 3.621391 4.148257 2.470904 1.087430 0.000000 16 H 2.494131 3.728818 3.067076 1.086298 1.745426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2010972 2.4777116 1.8962323 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3496565296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000201 0.000000 Rot= 1.000000 0.000000 0.000222 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587151. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981026559 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556905. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-03 7.21D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.23D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.45D-12 2.17D-07. 24 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966433 -0.000620350 -0.000284466 2 6 0.000148113 0.000450703 -0.000069653 3 1 0.000195461 -0.000128515 0.000116273 4 1 0.000094970 -0.000035674 -0.000027153 5 1 -0.000090968 0.000103048 -0.000124081 6 6 0.000008733 0.000201770 0.000032462 7 1 -0.000001940 0.000016988 0.000008943 8 1 0.000006579 0.000011021 0.000005001 9 6 -0.000967379 -0.000618893 0.000284445 10 6 -0.000147424 0.000450936 0.000069667 11 1 -0.000195659 -0.000128215 -0.000116282 12 1 -0.000095024 -0.000035531 0.000027151 13 1 0.000091127 0.000102907 0.000124088 14 6 -0.000008424 0.000201787 -0.000032453 15 1 0.000001966 0.000016986 -0.000008943 16 1 -0.000006562 0.000011032 -0.000005000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967379 RMS 0.000272767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 15 Maximum DWI gradient std dev = 0.094140145 at pt 190 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 = 0.30671 NET REACTION COORDINATE UP TO THIS POINT = 11.03228 # 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 1.927477 1.092962 -0.386530 2 6 0 1.554319 0.014522 0.273487 3 1 0 1.663097 1.247546 -1.419100 4 1 0 2.510356 1.867247 0.080197 5 1 0 1.837152 -0.086410 1.311001 6 6 0 0.717412 -1.105477 -0.282891 7 1 0 1.186072 -2.056528 -0.040903 8 1 0 0.681177 -1.039703 -1.366628 9 6 0 -1.925810 1.095882 0.386568 10 6 0 -1.554295 0.016897 -0.273486 11 1 0 -1.661195 1.250028 1.419142 12 1 0 -2.507510 1.871070 -0.080133 13 1 0 -1.837283 -0.083569 -1.311004 14 6 0 -0.719094 -1.104393 0.282854 15 1 0 -1.189202 -2.054721 0.040833 16 1 0 -0.682759 -1.038711 1.366593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318295 0.000000 3 H 1.077029 2.096909 0.000000 4 H 1.075686 2.093791 1.830237 0.000000 5 H 2.068983 1.080101 3.043548 2.405174 0.000000 6 C 2.511599 1.504781 2.778850 3.490497 2.198365 7 H 3.253986 2.126897 3.611631 4.142994 2.476472 8 H 2.657463 2.136292 2.489663 3.726869 3.068346 9 C 3.930077 3.646015 4.020409 4.513140 4.051207 10 C 3.646016 3.156370 3.630226 4.479986 3.744755 11 H 4.020408 3.630224 4.371103 4.424428 3.746491 12 H 4.513140 4.479985 4.424430 5.020428 4.964179 13 H 4.051208 3.744756 3.746493 4.964180 4.514022 14 C 3.504394 2.533864 3.755409 4.393297 2.937307 15 H 4.450195 3.444242 4.601302 5.391671 3.827061 16 H 3.798790 2.703461 4.300011 4.505041 2.694424 6 7 8 9 10 6 C 0.000000 7 H 1.087520 0.000000 8 H 1.086335 1.745394 0.000000 9 C 3.504394 4.450194 3.798789 0.000000 10 C 2.533864 3.444242 2.703461 1.318295 0.000000 11 H 3.755408 4.601301 4.300010 1.077029 2.096910 12 H 4.393297 5.391670 4.505040 1.075686 2.093791 13 H 2.937307 3.827061 2.694425 2.068983 1.080101 14 C 1.543897 2.154307 2.164656 2.511599 1.504781 15 H 2.154307 2.376681 2.551377 3.253986 2.126897 16 H 2.164656 2.551377 3.054639 2.657463 2.136292 11 12 13 14 15 11 H 0.000000 12 H 1.830237 0.000000 13 H 3.043548 2.405174 0.000000 14 C 2.778849 3.490497 2.198365 0.000000 15 H 3.611631 4.142994 2.476472 1.087520 0.000000 16 H 2.489664 3.726869 3.068345 1.086335 1.745394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2423458 2.4426719 1.8830175 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1129270533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000228 0.000000 Rot= 1.000000 0.000000 0.000235 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19587123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981202198 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556875. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-02 3.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-03 6.88D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.01D-10 2.77D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-12 2.10D-07. 25 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835748 -0.000612399 -0.000275710 2 6 0.000129606 0.000473931 -0.000068474 3 1 0.000183409 -0.000134025 0.000144741 4 1 0.000082633 -0.000029205 -0.000029555 5 1 -0.000092972 0.000110275 -0.000150254 6 6 0.000017759 0.000168844 0.000056541 7 1 -0.000001613 0.000016949 0.000015046 8 1 0.000010229 0.000004747 0.000009058 9 6 -0.000836682 -0.000611140 0.000275689 10 6 -0.000128882 0.000474134 0.000068489 11 1 -0.000183615 -0.000133743 -0.000144749 12 1 -0.000082677 -0.000029080 0.000029554 13 1 0.000093141 0.000110130 0.000150261 14 6 -0.000017500 0.000168875 -0.000056535 15 1 0.000001639 0.000016947 -0.000015045 16 1 -0.000010222 0.000004763 -0.000009058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836682 RMS 0.000254367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000295 at pt 9 Maximum DWI gradient std dev = 0.115187505 at pt 189 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 = 0.30673 NET REACTION COORDINATE UP TO THIS POINT = 11.33901 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950868 1.084045 -0.395126 2 6 0 1.554144 0.019760 0.274050 3 1 0 1.706983 1.225801 -1.434625 4 1 0 2.533654 1.859029 0.070531 5 1 0 1.817603 -0.068701 1.317835 6 6 0 0.717939 -1.101300 -0.281053 7 1 0 1.186234 -2.051686 -0.035358 8 1 0 0.684765 -1.038479 -1.365103 9 6 0 -1.949215 1.087001 0.395163 10 6 0 -1.554113 0.022135 -0.274049 11 1 0 -1.705114 1.228349 1.434666 12 1 0 -2.530821 1.862886 -0.070468 13 1 0 -1.817706 -0.065889 -1.317837 14 6 0 -0.719615 -1.100215 0.281016 15 1 0 -1.189356 -2.049879 0.035288 16 1 0 -0.686345 -1.037482 1.365067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318291 0.000000 3 H 1.077094 2.097013 0.000000 4 H 1.075674 2.093745 1.830262 0.000000 5 H 2.069014 1.080150 3.043683 2.405127 0.000000 6 C 2.511745 1.504711 2.779268 3.490556 2.198174 7 H 3.247600 2.126494 3.601533 4.137685 2.482335 8 H 2.654992 2.136004 2.485302 3.724915 3.069520 9 C 3.979349 3.664314 4.090865 4.560431 4.046713 10 C 3.664315 3.156213 3.664763 4.494747 3.729720 11 H 4.090864 3.664762 4.458166 4.497307 3.755732 12 H 4.560431 4.494746 4.497308 5.066439 4.956531 13 H 4.046715 3.729721 3.755734 4.956533 4.490240 14 C 3.515628 2.534635 3.773877 4.402861 2.928564 15 H 4.457325 3.444881 4.612971 5.398297 3.822538 16 H 3.814978 2.707004 4.323048 4.520398 2.685242 6 7 8 9 10 6 C 0.000000 7 H 1.087612 0.000000 8 H 1.086375 1.745360 0.000000 9 C 3.515628 4.457325 3.814977 0.000000 10 C 2.534635 3.444881 2.707004 1.318291 0.000000 11 H 3.773876 4.612970 4.323047 1.077094 2.097013 12 H 4.402861 5.398296 4.520397 1.075674 2.093745 13 H 2.928565 3.822539 2.685243 2.069014 1.080150 14 C 1.543529 2.153520 2.164671 2.511745 1.504711 15 H 2.153520 2.376642 2.548795 3.247600 2.126494 16 H 2.164671 2.548795 3.055123 2.654992 2.136004 11 12 13 14 15 11 H 0.000000 12 H 1.830262 0.000000 13 H 3.043683 2.405127 0.000000 14 C 2.779268 3.490556 2.198174 0.000000 15 H 3.601534 4.137685 2.482335 1.087612 0.000000 16 H 2.485302 3.724915 3.069519 1.086375 1.745360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2843046 2.4095935 1.8704716 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8926009167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000251 0.000000 Rot= 1.000000 0.000000 0.000245 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981363684 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556631. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.61D-02 3.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-03 6.55D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-08 5.40D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D-10 2.68D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.25D-12 2.03D-07. 25 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723816 -0.000601708 -0.000262842 2 6 0.000117736 0.000488329 -0.000069527 3 1 0.000171654 -0.000136881 0.000172529 4 1 0.000071932 -0.000024410 -0.000031788 5 1 -0.000093236 0.000114495 -0.000175898 6 6 0.000024039 0.000141049 0.000072462 7 1 -0.000002278 0.000018197 0.000018774 8 1 0.000012884 0.000000149 0.000013865 9 6 -0.000724733 -0.000600618 0.000262821 10 6 -0.000116992 0.000488512 0.000069543 11 1 -0.000171864 -0.000136615 -0.000172537 12 1 -0.000071970 -0.000024301 0.000031787 13 1 0.000093412 0.000114348 0.000175905 14 6 -0.000023823 0.000141090 -0.000072456 15 1 0.000002306 0.000018194 -0.000018773 16 1 -0.000012883 0.000000169 -0.000013865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724733 RMS 0.000239485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000335 at pt 15 Maximum DWI gradient std dev = 0.137306016 at pt 141 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 = 0.30676 NET REACTION COORDINATE UP TO THIS POINT = 11.64576 # 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 1.973606 1.074845 -0.403953 2 6 0 1.553387 0.025591 0.274553 3 1 0 1.750745 1.202284 -1.450064 4 1 0 2.555704 1.851250 0.060172 5 1 0 1.796884 -0.048944 1.324299 6 6 0 0.718647 -1.097390 -0.278711 7 1 0 1.186684 -2.046727 -0.028099 8 1 0 0.689236 -1.038571 -1.363133 9 6 0 -1.971967 1.077834 0.403989 10 6 0 -1.553347 0.027965 -0.274552 11 1 0 -1.748912 1.204898 1.450105 12 1 0 -2.552882 1.855140 -0.060109 13 1 0 -1.796957 -0.046164 -1.324300 14 6 0 -0.720317 -1.096305 0.278673 15 1 0 -1.189798 -2.044919 0.028029 16 1 0 -0.690816 -1.037567 1.363098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318290 0.000000 3 H 1.077152 2.097108 0.000000 4 H 1.075664 2.093711 1.830281 0.000000 5 H 2.069054 1.080190 3.043812 2.405111 0.000000 6 C 2.511815 1.504652 2.779532 3.490572 2.198061 7 H 3.241099 2.126163 3.591130 4.132339 2.488465 8 H 2.652576 2.135700 2.481086 3.722978 3.070592 9 C 4.027447 3.681317 4.160720 4.606103 4.039905 10 C 3.681318 3.154888 3.698362 4.507849 3.712989 11 H 4.160720 3.698361 4.545173 4.569399 3.763059 12 H 4.606104 4.507849 4.569399 5.110004 4.945967 13 H 4.039906 3.712989 3.763061 4.945968 4.464389 14 C 3.526626 2.535429 3.791859 4.412271 2.920034 15 H 4.463929 3.445701 4.623406 5.404623 3.818966 16 H 3.831958 2.711399 4.346497 4.536824 2.677225 6 7 8 9 10 6 C 0.000000 7 H 1.087706 0.000000 8 H 1.086415 1.745322 0.000000 9 C 3.526626 4.463929 3.831957 0.000000 10 C 2.535429 3.445701 2.711399 1.318290 0.000000 11 H 3.791858 4.623405 4.346496 1.077152 2.097108 12 H 4.412271 5.404623 4.536824 1.075664 2.093711 13 H 2.920034 3.818966 2.677225 2.069054 1.080190 14 C 1.543145 2.152688 2.164648 2.511815 1.504652 15 H 2.152688 2.377146 2.545356 3.241099 2.126163 16 H 2.164648 2.545356 3.055630 2.652576 2.135700 11 12 13 14 15 11 H 0.000000 12 H 1.830281 0.000000 13 H 3.043812 2.405111 0.000000 14 C 2.779532 3.490572 2.198061 0.000000 15 H 3.591131 4.132339 2.488465 1.087706 0.000000 16 H 2.481086 3.722978 3.070592 1.086415 1.745322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3271273 2.3783224 1.8585180 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6875693537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000270 0.000000 Rot= 1.000000 0.000000 0.000252 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981512750 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556567. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.63D-02 3.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-03 6.23D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.71D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.40D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.15D-12 1.97D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627043 -0.000588256 -0.000246327 2 6 0.000111276 0.000494787 -0.000072362 3 1 0.000159621 -0.000137040 0.000198474 4 1 0.000062640 -0.000020996 -0.000033689 5 1 -0.000091537 0.000115781 -0.000199854 6 6 0.000028075 0.000117870 0.000081781 7 1 -0.000003557 0.000020201 0.000020597 8 1 0.000014658 -0.000003037 0.000018845 9 6 -0.000627939 -0.000587313 0.000246306 10 6 -0.000110522 0.000494959 0.000072378 11 1 -0.000159831 -0.000136791 -0.000198482 12 1 -0.000062672 -0.000020902 0.000033689 13 1 0.000091715 0.000115636 0.000199861 14 6 -0.000027895 0.000117917 -0.000081776 15 1 0.000003588 0.000020197 -0.000020596 16 1 -0.000014663 -0.000003014 -0.000018845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627939 RMS 0.000226938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 17 Maximum DWI gradient std dev = 0.159939740 at pt 187 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 = 0.30678 NET REACTION COORDINATE UP TO THIS POINT = 11.95254 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995757 1.065386 -0.412880 2 6 0 1.552145 0.031932 0.274926 3 1 0 1.794317 1.177225 -1.465154 4 1 0 2.576682 1.843821 0.049288 5 1 0 1.775226 -0.027424 1.330196 6 6 0 0.719493 -1.093698 -0.275972 7 1 0 1.187357 -2.041644 -0.019445 8 1 0 0.694393 -1.039766 -1.360795 9 6 0 -1.994132 1.068409 0.412917 10 6 0 -1.552095 0.034304 -0.274925 11 1 0 -1.792522 1.179905 1.465194 12 1 0 -2.573872 1.847743 -0.049225 13 1 0 -1.775266 -0.024676 -1.330197 14 6 0 -0.721158 -1.092610 0.275934 15 1 0 -1.190464 -2.039835 0.019375 16 1 0 -0.695975 -1.038754 1.360760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318293 0.000000 3 H 1.077203 2.097194 0.000000 4 H 1.075656 2.093688 1.830296 0.000000 5 H 2.069102 1.080223 3.043932 2.405122 0.000000 6 C 2.511819 1.504606 2.779656 3.490553 2.198019 7 H 3.234492 2.125898 3.580446 4.126958 2.494835 8 H 2.650236 2.135383 2.477048 3.721078 3.071558 9 C 4.074453 3.697216 4.229815 4.650359 4.031168 10 C 3.697217 3.152562 3.731137 4.519542 3.694765 11 H 4.229815 3.731136 4.631669 4.640638 3.768911 12 H 4.650359 4.519542 4.640638 5.151498 4.932921 13 H 4.031168 3.694765 3.768912 4.932921 4.436631 14 C 3.537377 2.536238 3.809351 4.421509 2.911704 15 H 4.470038 3.446655 4.632733 5.410644 3.816198 16 H 3.849497 2.716514 4.370115 4.554062 2.670311 6 7 8 9 10 6 C 0.000000 7 H 1.087798 0.000000 8 H 1.086453 1.745278 0.000000 9 C 3.537377 4.470038 3.849496 0.000000 10 C 2.536238 3.446655 2.716514 1.318293 0.000000 11 H 3.809350 4.632733 4.370115 1.077203 2.097194 12 H 4.421509 5.410644 4.554062 1.075656 2.093688 13 H 2.911704 3.816198 2.670311 2.069102 1.080223 14 C 1.542750 2.151823 2.164592 2.511819 1.504606 15 H 2.151823 2.378139 2.541199 3.234492 2.125898 16 H 2.164592 2.541199 3.056139 2.650236 2.135383 11 12 13 14 15 11 H 0.000000 12 H 1.830296 0.000000 13 H 3.043932 2.405122 0.000000 14 C 2.779656 3.490553 2.198019 0.000000 15 H 3.580446 4.126959 2.494835 1.087798 0.000000 16 H 2.477049 3.721078 3.071558 1.086453 1.745278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3710331 2.3486607 1.8470610 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4962913805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000287 0.000000 Rot= 1.000000 0.000000 0.000258 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981650448 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556567. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-02 3.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-03 5.91D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.64D-05 7.84D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.99D-08 5.33D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.37D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-12 1.91D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541850 -0.000572153 -0.000226527 2 6 0.000109250 0.000494370 -0.000076556 3 1 0.000146933 -0.000134625 0.000221903 4 1 0.000054549 -0.000018634 -0.000035096 5 1 -0.000087832 0.000114343 -0.000221411 6 6 0.000030266 0.000098668 0.000085783 7 1 -0.000005120 0.000022472 0.000020921 8 1 0.000015643 -0.000005054 0.000023514 9 6 -0.000542721 -0.000571338 0.000226507 10 6 -0.000108498 0.000494538 0.000076573 11 1 -0.000147139 -0.000134394 -0.000221910 12 1 -0.000054577 -0.000018553 0.000035096 13 1 0.000088007 0.000114203 0.000221418 14 6 -0.000030115 0.000098718 -0.000085779 15 1 0.000005154 0.000022465 -0.000020920 16 1 -0.000015651 -0.000005029 -0.000023514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572153 RMS 0.000215793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 15 Maximum DWI gradient std dev = 0.182913076 at pt 186 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 = 0.30679 NET REACTION COORDINATE UP TO THIS POINT = 12.25933 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017404 1.055686 -0.421799 2 6 0 1.550515 0.038705 0.275110 3 1 0 1.837661 1.150834 -1.479674 4 1 0 2.596784 1.836645 0.038026 5 1 0 1.752852 -0.004409 1.335363 6 6 0 0.720436 -1.090166 -0.272937 7 1 0 1.188193 -2.036427 -0.009696 8 1 0 0.700058 -1.041852 -1.358160 9 6 0 -2.015794 1.058741 0.421835 10 6 0 -1.550454 0.041075 -0.275109 11 1 0 -1.835907 1.153581 1.479714 12 1 0 -2.593985 1.840597 -0.037964 13 1 0 -1.752857 -0.001695 -1.335363 14 6 0 -0.722095 -1.089078 0.272900 15 1 0 -1.191292 -2.034616 0.009627 16 1 0 -0.701643 -1.040832 1.358124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318301 0.000000 3 H 1.077247 2.097273 0.000000 4 H 1.075648 2.093675 1.830306 0.000000 5 H 2.069156 1.080247 3.044046 2.405157 0.000000 6 C 2.511766 1.504572 2.779657 3.490502 2.198040 7 H 3.227783 2.125692 3.569493 4.121540 2.501424 8 H 2.647988 2.135054 2.473213 3.719228 3.072414 9 C 4.120488 3.712218 4.298062 4.693434 4.020885 10 C 3.712218 3.149405 3.763226 4.530089 3.675257 11 H 4.298062 3.763225 4.717318 4.711028 3.773720 12 H 4.693434 4.530089 4.711029 5.191327 4.917831 13 H 4.020885 3.675257 3.773721 4.917832 4.407128 14 C 3.547883 2.537056 3.826365 4.430573 2.903566 15 H 4.475693 3.447702 4.641085 5.416363 3.814092 16 H 3.867393 2.722229 4.393696 4.571887 2.664439 6 7 8 9 10 6 C 0.000000 7 H 1.087889 0.000000 8 H 1.086489 1.745225 0.000000 9 C 3.547882 4.475692 3.867393 0.000000 10 C 2.537056 3.447702 2.722229 1.318301 0.000000 11 H 3.826365 4.641085 4.393696 1.077247 2.097273 12 H 4.430573 5.416363 4.571887 1.075648 2.093675 13 H 2.903566 3.814092 2.664439 2.069156 1.080247 14 C 1.542347 2.150937 2.164510 2.511766 1.504572 15 H 2.150937 2.379564 2.536459 3.227783 2.125692 16 H 2.164510 2.536459 3.056627 2.647988 2.135054 11 12 13 14 15 11 H 0.000000 12 H 1.830306 0.000000 13 H 3.044046 2.405157 0.000000 14 C 2.779657 3.490502 2.198040 0.000000 15 H 3.569493 4.121540 2.501424 1.087889 0.000000 16 H 2.473213 3.719228 3.072414 1.086489 1.745225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4162824 2.3203943 1.8359982 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3170127734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000301 0.000000 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586749. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981777276 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556369. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-03 5.60D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.60D-08 5.28D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-10 2.51D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.95D-12 1.85D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464893 -0.000553447 -0.000203718 2 6 0.000110942 0.000488044 -0.000081695 3 1 0.000133361 -0.000129831 0.000242507 4 1 0.000047456 -0.000017014 -0.000035877 5 1 -0.000082190 0.000110447 -0.000240199 6 6 0.000030920 0.000082744 0.000085469 7 1 -0.000006720 0.000024628 0.000020065 8 1 0.000015917 -0.000006114 0.000027534 9 6 -0.000465735 -0.000552748 0.000203699 10 6 -0.000110200 0.000488213 0.000081712 11 1 -0.000133559 -0.000129620 -0.000242514 12 1 -0.000047482 -0.000016943 0.000035877 13 1 0.000082359 0.000110314 0.000240205 14 6 -0.000030794 0.000082794 -0.000085466 15 1 0.000006758 0.000024619 -0.000020064 16 1 -0.000015927 -0.000006089 -0.000027534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553447 RMS 0.000205370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000444 at pt 15 Maximum DWI gradient std dev = 0.206575053 at pt 184 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 = 0.30680 NET REACTION COORDINATE UP TO THIS POINT = 12.56614 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038641 1.045755 -0.430620 2 6 0 1.548592 0.045840 0.275055 3 1 0 1.880763 1.123300 -1.493447 4 1 0 2.616209 1.829623 0.026510 5 1 0 1.729969 0.019854 1.339666 6 6 0 0.721441 -1.086741 -0.269695 7 1 0 1.189136 -2.031064 0.000873 8 1 0 0.706069 -1.044632 -1.355293 9 6 0 -2.037046 1.048842 0.430656 10 6 0 -1.548521 0.048207 -0.275054 11 1 0 -1.879050 1.126111 1.493485 12 1 0 -2.613420 1.833605 -0.026447 13 1 0 -1.729937 0.022534 -1.339665 14 6 0 -0.723094 -1.085650 0.269658 15 1 0 -1.192226 -2.029251 -0.000943 16 1 0 -0.707658 -1.043602 1.355257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318315 0.000000 3 H 1.077284 2.097346 0.000000 4 H 1.075641 2.093672 1.830312 0.000000 5 H 2.069217 1.080263 3.044152 2.405216 0.000000 6 C 2.511662 1.504550 2.779546 3.490424 2.198118 7 H 3.220971 2.125538 3.558279 4.116078 2.508212 8 H 2.645842 2.134715 2.469599 3.717439 3.073159 9 C 4.165696 3.726530 4.365426 4.735582 4.009429 10 C 3.726531 3.145590 3.794772 4.539753 3.654671 11 H 4.365425 3.794772 4.801871 4.780617 3.777894 12 H 4.735582 4.539753 4.780617 5.229899 4.901121 13 H 4.009429 3.654671 3.777895 4.901121 4.376045 14 C 3.558153 2.537885 3.842925 4.439469 2.895613 15 H 4.480935 3.448806 4.648592 5.421793 3.812517 16 H 3.885476 2.728440 4.417070 4.590108 2.659551 6 7 8 9 10 6 C 0.000000 7 H 1.087976 0.000000 8 H 1.086523 1.745161 0.000000 9 C 3.558153 4.480935 3.885476 0.000000 10 C 2.537885 3.448806 2.728440 1.318315 0.000000 11 H 3.842925 4.648592 4.417069 1.077284 2.097346 12 H 4.439469 5.421793 4.590107 1.075641 2.093672 13 H 2.895614 3.812517 2.659551 2.069217 1.080263 14 C 1.541942 2.150041 2.164406 2.511662 1.504550 15 H 2.150041 2.381363 2.531257 3.220971 2.125538 16 H 2.164406 2.531257 3.057075 2.645843 2.134715 11 12 13 14 15 11 H 0.000000 12 H 1.830312 0.000000 13 H 3.044152 2.405216 0.000000 14 C 2.779546 3.490424 2.198118 0.000000 15 H 3.558279 4.116078 2.508212 1.087976 0.000000 16 H 2.469600 3.717439 3.073159 1.086523 1.745161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4631594 2.2933092 1.8252276 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1479092455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000313 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981893284 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556327. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.75D-04 5.31D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D-08 5.21D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-12 1.80D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393201 -0.000532044 -0.000178118 2 6 0.000115828 0.000476543 -0.000087361 3 1 0.000118772 -0.000122867 0.000260171 4 1 0.000041157 -0.000015865 -0.000035935 5 1 -0.000074742 0.000104354 -0.000256032 6 6 0.000030286 0.000069397 0.000081591 7 1 -0.000008192 0.000026397 0.000018276 8 1 0.000015552 -0.000006394 0.000030697 9 6 -0.000394011 -0.000531452 0.000178100 10 6 -0.000115103 0.000476718 0.000087378 11 1 -0.000118960 -0.000122678 -0.000260177 12 1 -0.000041181 -0.000015804 0.000035934 13 1 0.000074902 0.000104232 0.000256038 14 6 -0.000030180 0.000069446 -0.000081589 15 1 0.000008232 0.000026385 -0.000018275 16 1 -0.000015562 -0.000006369 -0.000030697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532044 RMS 0.000195194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 17 Maximum DWI gradient std dev = 0.231683372 at pt 183 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 = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 12.87295 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059560 1.035598 -0.439268 2 6 0 1.546472 0.053271 0.274720 3 1 0 1.923616 1.094790 -1.506330 4 1 0 2.635152 1.822658 0.014845 5 1 0 1.706776 0.045139 1.342999 6 6 0 0.722477 -1.083365 -0.266327 7 1 0 1.190137 -2.025540 0.012016 8 1 0 0.712284 -1.047918 -1.352254 9 6 0 -2.057981 1.038718 0.439303 10 6 0 -1.546389 0.055634 -0.274718 11 1 0 -1.921946 1.097666 1.506368 12 1 0 -2.632374 1.826669 -0.014783 13 1 0 -1.706706 0.047783 -1.342998 14 6 0 -0.724125 -1.082273 0.266290 15 1 0 -1.193219 -2.023725 -0.012085 16 1 0 -0.713878 -1.046879 1.352218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318334 0.000000 3 H 1.077315 2.097412 0.000000 4 H 1.075634 2.093679 1.830315 0.000000 5 H 2.069286 1.080271 3.044251 2.405297 0.000000 6 C 2.511515 1.504540 2.779335 3.490324 2.198249 7 H 3.214050 2.125427 3.546804 4.110560 2.515182 8 H 2.643811 2.134369 2.466224 3.715722 3.073789 9 C 4.210231 3.740358 4.431901 4.777052 3.997157 10 C 3.740358 3.141286 3.825917 4.548792 3.633208 11 H 4.431901 3.825917 4.885151 4.849475 3.781816 12 H 4.777053 4.548792 4.849475 5.267611 4.883201 13 H 3.997157 3.633209 3.781816 4.883201 4.343552 14 C 3.568207 2.538729 3.859057 4.448213 2.887844 15 H 4.485813 3.449939 4.655380 5.426953 3.811355 16 H 3.903600 2.735053 4.440092 4.608559 2.655590 6 7 8 9 10 6 C 0.000000 7 H 1.088059 0.000000 8 H 1.086553 1.745084 0.000000 9 C 3.568207 4.485813 3.903600 0.000000 10 C 2.538729 3.449939 2.735053 1.318334 0.000000 11 H 3.859057 4.655380 4.440092 1.077315 2.097412 12 H 4.448213 5.426953 4.608559 1.075634 2.093679 13 H 2.887844 3.811355 2.655590 2.069286 1.080271 14 C 1.541539 2.149141 2.164287 2.511515 1.504540 15 H 2.149141 2.383479 2.525707 3.214050 2.125427 16 H 2.164287 2.525707 3.057468 2.643811 2.134369 11 12 13 14 15 11 H 0.000000 12 H 1.830315 0.000000 13 H 3.044251 2.405297 0.000000 14 C 2.779335 3.490324 2.198249 0.000000 15 H 3.546804 4.110560 2.515182 1.088059 0.000000 16 H 2.466224 3.715722 3.073789 1.086553 1.745084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5119627 2.2671997 1.8146508 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9871521660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586689. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.981998167 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19556285. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.74D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.33D-04 5.02D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-05 7.52D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-08 5.14D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.74D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-12 1.86D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324218 -0.000507700 -0.000149911 2 6 0.000123496 0.000460354 -0.000093134 3 1 0.000103094 -0.000113924 0.000274825 4 1 0.000035454 -0.000014965 -0.000035197 5 1 -0.000065645 0.000096306 -0.000268775 6 6 0.000028560 0.000057964 0.000074717 7 1 -0.000009428 0.000027588 0.000015741 8 1 0.000014616 -0.000006043 0.000032885 9 6 -0.000324990 -0.000507213 0.000149893 10 6 -0.000122796 0.000460540 0.000093149 11 1 -0.000103268 -0.000113758 -0.000274830 12 1 -0.000035477 -0.000014912 0.000035196 13 1 0.000065792 0.000096197 0.000268780 14 6 -0.000028472 0.000058010 -0.000074715 15 1 0.000009470 0.000027574 -0.000015741 16 1 -0.000014625 -0.000006019 -0.000032885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507700 RMS 0.000184963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000459 at pt 19 Maximum DWI gradient std dev = 0.259455207 at pt 272 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 13.17976 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080258 1.025219 -0.447681 2 6 0 1.544246 0.060939 0.274071 3 1 0 1.966216 1.065458 -1.518212 4 1 0 2.653809 1.815653 0.003127 5 1 0 1.683470 0.071231 1.345282 6 6 0 0.723518 -1.079987 -0.262909 7 1 0 1.191154 -2.019844 0.023498 8 1 0 0.718570 -1.051533 -1.349104 9 6 0 -2.078695 1.028370 0.447716 10 6 0 -1.544151 0.063299 -0.274069 11 1 0 -1.964592 1.068398 1.518249 12 1 0 -2.651041 1.819691 -0.003065 13 1 0 -1.683360 0.073839 -1.345280 14 6 0 -0.725161 -1.078893 0.262872 15 1 0 -1.194228 -2.018027 -0.023567 16 1 0 -0.720170 -1.050483 1.349068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318359 0.000000 3 H 1.077340 2.097474 0.000000 4 H 1.075627 2.093696 1.830314 0.000000 5 H 2.069360 1.080270 3.044345 2.405400 0.000000 6 C 2.511330 1.504544 2.779032 3.490205 2.198428 7 H 3.207011 2.125351 3.535064 4.104974 2.522317 8 H 2.641904 2.134017 2.463101 3.714086 3.074304 9 C 4.254249 3.753901 4.497505 4.818097 3.984423 10 C 3.753901 3.136663 3.856799 4.557461 3.611080 11 H 4.497505 3.856798 4.967027 4.917683 3.785844 12 H 4.818097 4.557460 4.917683 5.304855 4.864478 13 H 3.984423 3.611080 3.785844 4.864478 4.309834 14 C 3.578065 2.539596 3.874792 4.456826 2.880260 15 H 4.490376 3.451076 4.661572 5.431869 3.810497 16 H 3.921638 2.741981 4.462642 4.627097 2.652497 6 7 8 9 10 6 C 0.000000 7 H 1.088138 0.000000 8 H 1.086579 1.744992 0.000000 9 C 3.578065 4.490376 3.921638 0.000000 10 C 2.539596 3.451076 2.741981 1.318359 0.000000 11 H 3.874792 4.661572 4.462642 1.077340 2.097474 12 H 4.456826 5.431869 4.627097 1.075627 2.093696 13 H 2.880260 3.810497 2.652497 2.069360 1.080270 14 C 1.541141 2.148244 2.164157 2.511330 1.504544 15 H 2.148244 2.385847 2.519912 3.207012 2.125351 16 H 2.164157 2.519912 3.057794 2.641904 2.134017 11 12 13 14 15 11 H 0.000000 12 H 1.830314 0.000000 13 H 3.044345 2.405400 0.000000 14 C 2.779032 3.490205 2.198428 0.000000 15 H 3.535064 4.104974 2.522317 1.088138 0.000000 16 H 2.463101 3.714086 3.074304 1.086579 1.744992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5630046 2.2418692 1.8041736 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8329110404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000331 0.000000 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.982091333 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19555957. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.77D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-04 4.75D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-08 5.05D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-12 1.91D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255776 -0.000480063 -0.000119278 2 6 0.000133560 0.000439778 -0.000098593 3 1 0.000086300 -0.000103175 0.000286333 4 1 0.000030153 -0.000014121 -0.000033603 5 1 -0.000055074 0.000086524 -0.000278237 6 6 0.000025913 0.000047828 0.000065301 7 1 -0.000010356 0.000028057 0.000012621 8 1 0.000013171 -0.000005191 0.000034023 9 6 -0.000256506 -0.000479678 0.000119261 10 6 -0.000132891 0.000439979 0.000098608 11 1 -0.000086457 -0.000103034 -0.000286338 12 1 -0.000030175 -0.000014076 0.000033603 13 1 0.000055206 0.000086431 0.000278241 14 6 -0.000025840 0.000047869 -0.000065299 15 1 0.000010398 0.000028042 -0.000012620 16 1 -0.000013179 -0.000005170 -0.000034023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480063 RMS 0.000174519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 23 Maximum DWI gradient std dev = 0.291788381 at pt 270 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 13.48658 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100829 1.014617 -0.455804 2 6 0 1.542010 0.068785 0.273080 3 1 0 2.008560 1.035457 -1.529004 4 1 0 2.672375 1.808507 -0.008551 5 1 0 1.660254 0.097920 1.346456 6 6 0 0.724537 -1.076548 -0.259512 7 1 0 1.192149 -2.013966 0.035092 8 1 0 0.724798 -1.055298 -1.345906 9 6 0 -2.099282 1.017799 0.455839 10 6 0 -1.541903 0.071142 -0.273078 11 1 0 -2.006981 1.038461 1.529039 12 1 0 -2.669619 1.812573 0.008613 13 1 0 -1.660103 0.100493 -1.346453 14 6 0 -0.726176 -1.075452 0.259476 15 1 0 -1.195213 -2.012147 -0.035161 16 1 0 -0.726404 -1.054239 1.345870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318389 0.000000 3 H 1.077361 2.097530 0.000000 4 H 1.075621 2.093722 1.830310 0.000000 5 H 2.069440 1.080262 3.044431 2.405524 0.000000 6 C 2.511112 1.504561 2.778648 3.490071 2.198652 7 H 3.199843 2.125299 3.523053 4.099302 2.529596 8 H 2.640131 2.133662 2.460249 3.712540 3.074703 9 C 4.297911 3.767364 4.562267 4.858970 3.971585 10 C 3.767365 3.131902 3.887549 4.566022 3.588512 11 H 4.562267 3.887549 5.047396 4.985331 3.790325 12 H 4.858970 4.566022 4.985331 5.342023 4.845375 13 H 3.971585 3.588512 3.790325 4.845375 4.275106 14 C 3.587753 2.540498 3.890164 4.465334 2.872868 15 H 4.494680 3.452200 4.667293 5.436575 3.809848 16 H 3.939472 2.749138 4.484613 4.645586 2.650208 6 7 8 9 10 6 C 0.000000 7 H 1.088212 0.000000 8 H 1.086602 1.744883 0.000000 9 C 3.587753 4.494680 3.939472 0.000000 10 C 2.540498 3.452200 2.749138 1.318389 0.000000 11 H 3.890164 4.667293 4.484613 1.077361 2.097530 12 H 4.465334 5.436575 4.645586 1.075621 2.093722 13 H 2.872868 3.809848 2.650208 2.069440 1.080262 14 C 1.540752 2.147353 2.164019 2.511112 1.504561 15 H 2.147353 2.388396 2.513972 3.199843 2.125299 16 H 2.164019 2.513972 3.058046 2.640131 2.133662 11 12 13 14 15 11 H 0.000000 12 H 1.830310 0.000000 13 H 3.044431 2.405524 0.000000 14 C 2.778648 3.490071 2.198652 0.000000 15 H 3.523053 4.099302 2.529596 1.088212 0.000000 16 H 2.460249 3.712540 3.074703 1.086602 1.744883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6166174 2.2171251 1.7937033 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6833102458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000339 0.000000 Rot= 1.000000 0.000000 0.000257 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.982171970 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19555957. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.78D-02 3.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.55D-04 4.53D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-05 7.31D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.17D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.32D-10 2.51D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-12 1.93D-07. 25 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-14 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186053 -0.000448715 -0.000086436 2 6 0.000145558 0.000415010 -0.000103332 3 1 0.000068413 -0.000090795 0.000294413 4 1 0.000025067 -0.000013163 -0.000031099 5 1 -0.000043230 0.000075238 -0.000284096 6 6 0.000022504 0.000038407 0.000053770 7 1 -0.000010912 0.000027680 0.000009069 8 1 0.000011287 -0.000003968 0.000034046 9 6 -0.000186736 -0.000448435 0.000086421 10 6 -0.000144926 0.000415228 0.000103347 11 1 -0.000068551 -0.000090681 -0.000294417 12 1 -0.000025087 -0.000013126 0.000031098 13 1 0.000043345 0.000075163 0.000284099 14 6 -0.000022446 0.000038443 -0.000053768 15 1 0.000010954 0.000027664 -0.000009068 16 1 -0.000011293 -0.000003949 -0.000034046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448715 RMS 0.000163845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000445 at pt 23 Maximum DWI gradient std dev = 0.331608527 at pt 267 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 13.79340 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121376 1.003792 -0.463586 2 6 0 1.539869 0.076749 0.271727 3 1 0 2.050634 1.004946 -1.538635 4 1 0 2.691062 1.801110 -0.020091 5 1 0 1.637354 0.124982 1.346483 6 6 0 0.725511 -1.072989 -0.256216 7 1 0 1.193084 -2.007899 0.046557 8 1 0 0.730830 -1.059024 -1.342733 9 6 0 -2.119845 1.007004 0.463620 10 6 0 -1.539750 0.079102 -0.271724 11 1 0 -2.049102 1.008014 1.538670 12 1 0 -2.688317 1.805204 0.020153 13 1 0 -1.637161 0.127521 -1.346478 14 6 0 -0.727144 -1.071892 0.256179 15 1 0 -1.196139 -2.006079 -0.046626 16 1 0 -0.732441 -1.057956 1.342697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318424 0.000000 3 H 1.077375 2.097580 0.000000 4 H 1.075614 2.093758 1.830301 0.000000 5 H 2.069524 1.080245 3.044510 2.405666 0.000000 6 C 2.510868 1.504593 2.778194 3.489927 2.198916 7 H 3.192531 2.125258 3.510764 4.093523 2.537000 8 H 2.638509 2.133309 2.457688 3.711100 3.074986 9 C 4.341391 3.780967 4.626222 4.899940 3.959034 10 C 3.780967 3.127203 3.918305 4.574758 3.565766 11 H 4.626222 3.918305 5.126173 5.052514 3.795607 12 H 4.899940 4.574758 5.052514 5.379532 4.826357 13 H 3.959034 3.565766 3.795607 4.826357 4.239634 14 C 3.597303 2.541450 3.905210 4.473768 2.865680 15 H 4.498787 3.453297 4.672676 5.441115 3.809312 16 H 3.956985 2.756434 4.505901 4.663885 2.648638 6 7 8 9 10 6 C 0.000000 7 H 1.088280 0.000000 8 H 1.086620 1.744755 0.000000 9 C 3.597303 4.498787 3.956985 0.000000 10 C 2.541450 3.453297 2.756434 1.318424 0.000000 11 H 3.905210 4.672676 4.505901 1.077375 2.097580 12 H 4.473768 5.441115 4.663885 1.075614 2.093758 13 H 2.865680 3.809312 2.648638 2.069524 1.080245 14 C 1.540376 2.146468 2.163879 2.510868 1.504593 15 H 2.146468 2.391040 2.507991 3.192531 2.125258 16 H 2.163879 2.507991 3.058218 2.638509 2.133309 11 12 13 14 15 11 H 0.000000 12 H 1.830301 0.000000 13 H 3.044510 2.405666 0.000000 14 C 2.778194 3.489927 2.198916 0.000000 15 H 3.510764 4.093523 2.537000 1.088280 0.000000 16 H 2.457688 3.711100 3.074986 1.086620 1.744755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6731656 2.1927716 1.7831454 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5363493005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000345 0.000000 Rot= 1.000000 0.000000 0.000252 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.982239105 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19555755. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-02 3.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.62D-04 4.63D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-12 1.92D-07. 25 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113506 -0.000413221 -0.000051672 2 6 0.000158835 0.000386231 -0.000106979 3 1 0.000049519 -0.000076993 0.000298553 4 1 0.000020002 -0.000011926 -0.000027626 5 1 -0.000030374 0.000062724 -0.000285827 6 6 0.000018510 0.000029130 0.000040618 7 1 -0.000011029 0.000026326 0.000005271 8 1 0.000009042 -0.000002520 0.000032876 9 6 -0.000114135 -0.000413050 0.000051657 10 6 -0.000158247 0.000386469 0.000106992 11 1 -0.000049636 -0.000076907 -0.000298557 12 1 -0.000020020 -0.000011896 0.000027626 13 1 0.000030469 0.000062668 0.000285829 14 6 -0.000018466 0.000029160 -0.000040617 15 1 0.000011069 0.000026309 -0.000005271 16 1 -0.000009046 -0.000002505 -0.000032876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413221 RMS 0.000153077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 19 Maximum DWI gradient std dev = 0.384013216 at pt 264 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 = 0.30682 NET REACTION COORDINATE UP TO THIS POINT = 14.10021 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142009 0.992740 -0.470972 2 6 0 1.537947 0.084760 0.269992 3 1 0 2.092415 0.974108 -1.547052 4 1 0 2.710107 1.793335 -0.031376 5 1 0 1.615039 0.152163 1.345347 6 6 0 0.726411 -1.069240 -0.253109 7 1 0 1.193921 -2.001642 0.057614 8 1 0 0.736506 -1.062493 -1.339676 9 6 0 -2.140495 0.995984 0.471005 10 6 0 -1.537816 0.087110 -0.269989 11 1 0 -2.090930 0.977240 1.547085 12 1 0 -2.707374 1.797458 0.031437 13 1 0 -1.614805 0.154668 -1.345342 14 6 0 -0.728038 -1.068142 0.253072 15 1 0 -1.196967 -1.999820 -0.057682 16 1 0 -0.738123 -1.061416 1.339640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318464 0.000000 3 H 1.077384 2.097624 0.000000 4 H 1.075608 2.093804 1.830287 0.000000 5 H 2.069609 1.080220 3.044578 2.405823 0.000000 6 C 2.510606 1.504639 2.777684 3.489778 2.199215 7 H 3.185059 2.125213 3.498191 4.087615 2.544499 8 H 2.637057 2.132962 2.455451 3.709785 3.075151 9 C 4.384880 3.794953 4.689410 4.941305 3.947220 10 C 3.794953 3.122803 3.949206 4.583993 3.543167 11 H 4.689410 3.949206 5.203275 5.119327 3.802059 12 H 4.941305 4.583993 5.119327 5.417847 4.807973 13 H 3.947220 3.543167 3.802059 4.807973 4.203773 14 C 3.606750 2.542470 3.919973 4.482165 2.858709 15 H 4.502776 3.454359 4.677874 5.445544 3.808793 16 H 3.974044 2.763757 4.526399 4.681835 2.647674 6 7 8 9 10 6 C 0.000000 7 H 1.088342 0.000000 8 H 1.086635 1.744606 0.000000 9 C 3.606750 4.502776 3.974044 0.000000 10 C 2.542470 3.454359 2.763757 1.318464 0.000000 11 H 3.919973 4.677874 4.526399 1.077384 2.097624 12 H 4.482165 5.445544 4.681835 1.075608 2.093804 13 H 2.858709 3.808793 2.647674 2.069609 1.080220 14 C 1.540014 2.145590 2.163739 2.510606 1.504639 15 H 2.145590 2.393667 2.502081 3.185059 2.125213 16 H 2.163739 2.502081 3.058310 2.637057 2.132962 11 12 13 14 15 11 H 0.000000 12 H 1.830287 0.000000 13 H 3.044578 2.405823 0.000000 14 C 2.777684 3.489778 2.199215 0.000000 15 H 3.498191 4.087615 2.544499 1.088342 0.000000 16 H 2.455451 3.709785 3.075151 1.086635 1.744606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7330652 2.1685983 1.7723982 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3897830718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000351 0.000000 Rot= 1.000000 0.000000 0.000245 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19586250. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.982291676 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19555681. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-02 3.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-04 4.79D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-10 2.48D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-12 1.89D-07. 26 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.70D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036807 -0.000373141 -0.000015380 2 6 0.000172373 0.000353702 -0.000109220 3 1 0.000029794 -0.000062053 0.000297900 4 1 0.000014737 -0.000010236 -0.000023131 5 1 -0.000016862 0.000049352 -0.000282595 6 6 0.000014157 0.000019386 0.000026531 7 1 -0.000010623 0.000023841 0.000001482 8 1 0.000006543 -0.000001038 0.000030409 9 6 -0.000037375 -0.000373085 0.000015367 10 6 -0.000171835 0.000353961 0.000109232 11 1 -0.000029888 -0.000061997 -0.000297902 12 1 -0.000014753 -0.000010215 0.000023130 13 1 0.000016937 0.000049317 0.000282597 14 6 -0.000014128 0.000019408 -0.000026530 15 1 0.000010659 0.000023825 -0.000001481 16 1 -0.000006545 -0.000001027 -0.000030409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373141 RMS 0.000142511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000428 at pt 13 Maximum DWI gradient std dev = 0.459015449 at pt 346 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 = 0.30681 NET REACTION COORDINATE UP TO THIS POINT = 14.40702 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001462 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -232.892819 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00144 0.29761 3 -0.00519 0.60380 4 -0.01074 0.91051 5 -0.01738 1.21723 6 -0.02447 1.52394 7 -0.03154 1.83064 8 -0.03825 2.13731 9 -0.04436 2.44391 10 -0.04974 2.75037 11 -0.05441 3.05671 12 -0.05846 3.36311 13 -0.06202 3.66967 14 -0.06517 3.97637 15 -0.06798 4.28313 16 -0.07047 4.58991 17 -0.07269 4.89670 18 -0.07466 5.20351 19 -0.07640 5.51031 20 -0.07794 5.81712 21 -0.07930 6.12392 22 -0.08050 6.43072 23 -0.08157 6.73753 24 -0.08251 7.04434 25 -0.08334 7.35115 26 -0.08408 7.65797 27 -0.08473 7.96480 28 -0.08531 8.27162 29 -0.08582 8.57843 30 -0.08626 8.88523 31 -0.08665 9.19200 32 -0.08700 9.49875 33 -0.08730 9.80548 34 -0.08757 10.11218 35 -0.08780 10.41887 36 -0.08802 10.72557 37 -0.08821 11.03228 38 -0.08838 11.33901 39 -0.08855 11.64576 40 -0.08869 11.95254 41 -0.08883 12.25933 42 -0.08896 12.56614 43 -0.08907 12.87295 44 -0.08918 13.17976 45 -0.08927 13.48658 46 -0.08935 13.79340 47 -0.08942 14.10021 48 -0.08947 14.40702 -------------------------------------------------------------------------- Total number of points: 47 Total number of gradient calculations: 49 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142009 0.992740 -0.470972 2 6 0 1.537947 0.084760 0.269992 3 1 0 2.092415 0.974108 -1.547052 4 1 0 2.710107 1.793335 -0.031376 5 1 0 1.615039 0.152163 1.345347 6 6 0 0.726411 -1.069240 -0.253109 7 1 0 1.193921 -2.001642 0.057614 8 1 0 0.736506 -1.062493 -1.339676 9 6 0 -2.140495 0.995984 0.471005 10 6 0 -1.537816 0.087110 -0.269989 11 1 0 -2.090930 0.977240 1.547085 12 1 0 -2.707374 1.797458 0.031437 13 1 0 -1.614805 0.154668 -1.345342 14 6 0 -0.728038 -1.068142 0.253072 15 1 0 -1.196967 -1.999820 -0.057682 16 1 0 -0.738123 -1.061416 1.339640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318464 0.000000 3 H 1.077384 2.097624 0.000000 4 H 1.075608 2.093804 1.830287 0.000000 5 H 2.069609 1.080220 3.044578 2.405823 0.000000 6 C 2.510606 1.504639 2.777684 3.489778 2.199215 7 H 3.185059 2.125213 3.498191 4.087615 2.544499 8 H 2.637057 2.132962 2.455451 3.709785 3.075151 9 C 4.384880 3.794953 4.689410 4.941305 3.947220 10 C 3.794953 3.122803 3.949206 4.583993 3.543167 11 H 4.689410 3.949206 5.203275 5.119327 3.802059 12 H 4.941305 4.583993 5.119327 5.417847 4.807973 13 H 3.947220 3.543167 3.802059 4.807973 4.203773 14 C 3.606750 2.542470 3.919973 4.482165 2.858709 15 H 4.502776 3.454359 4.677874 5.445544 3.808793 16 H 3.974044 2.763757 4.526399 4.681835 2.647674 6 7 8 9 10 6 C 0.000000 7 H 1.088342 0.000000 8 H 1.086635 1.744606 0.000000 9 C 3.606750 4.502776 3.974044 0.000000 10 C 2.542470 3.454359 2.763757 1.318464 0.000000 11 H 3.919973 4.677874 4.526399 1.077384 2.097624 12 H 4.482165 5.445544 4.681835 1.075608 2.093804 13 H 2.858709 3.808793 2.647674 2.069609 1.080220 14 C 1.540014 2.145590 2.163739 2.510606 1.504639 15 H 2.145590 2.393667 2.502081 3.185059 2.125213 16 H 2.163739 2.502081 3.058310 2.637057 2.132962 11 12 13 14 15 11 H 0.000000 12 H 1.830287 0.000000 13 H 3.044578 2.405823 0.000000 14 C 2.777684 3.489778 2.199215 0.000000 15 H 3.498191 4.087615 2.544499 1.088342 0.000000 16 H 2.455451 3.709785 3.075151 1.086635 1.744606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7330652 2.1685983 1.7723982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22545 -11.22521 -11.22476 -11.22445 -11.21211 Alpha occ. eigenvalues -- -11.21211 -1.09550 -1.04353 -0.97289 -0.86291 Alpha occ. eigenvalues -- -0.75841 -0.75247 -0.64181 -0.63062 -0.59632 Alpha occ. eigenvalues -- -0.59275 -0.55325 -0.51989 -0.50331 -0.47547 Alpha occ. eigenvalues -- -0.47004 -0.35630 -0.35489 Alpha virt. eigenvalues -- 0.18756 0.19063 0.25769 0.25953 0.27716 Alpha virt. eigenvalues -- 0.29367 0.30649 0.33119 0.33362 0.34918 Alpha virt. eigenvalues -- 0.35442 0.35625 0.41031 0.46518 0.48505 Alpha virt. eigenvalues -- 0.53761 0.56207 0.68525 0.69030 0.72573 Alpha virt. eigenvalues -- 0.73904 0.74437 0.81469 0.83679 0.87233 Alpha virt. eigenvalues -- 0.90755 0.91402 0.91847 0.94180 0.96165 Alpha virt. eigenvalues -- 0.98821 1.03797 1.07207 1.12418 1.12732 Alpha virt. eigenvalues -- 1.14466 1.16370 1.17748 1.18097 1.19495 Alpha virt. eigenvalues -- 1.22378 1.22383 1.25672 1.25708 1.35715 Alpha virt. eigenvalues -- 1.36590 1.41109 1.49750 1.58858 1.61145 Alpha virt. eigenvalues -- 1.65981 1.75710 1.77495 1.88472 1.89730 Alpha virt. eigenvalues -- 1.95979 2.00346 2.06281 2.17691 2.20852 Alpha virt. eigenvalues -- 2.21759 2.27788 2.30877 2.31684 2.34303 Alpha virt. eigenvalues -- 2.46069 2.49847 2.53923 2.56711 2.60694 Alpha virt. eigenvalues -- 2.67193 2.72959 2.79634 2.81849 2.86688 Alpha virt. eigenvalues -- 2.95531 2.97054 3.15147 3.18134 3.25878 Alpha virt. eigenvalues -- 3.28162 4.52125 4.58692 4.62169 4.79389 Alpha virt. eigenvalues -- 4.82560 4.94166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020561 0.666079 0.397452 0.395688 -0.037044 -0.045564 2 C 0.666079 4.923631 -0.043838 -0.037459 0.390864 0.354103 3 H 0.397452 -0.043838 0.504571 -0.028608 0.003537 -0.004548 4 H 0.395688 -0.037459 -0.028608 0.497802 -0.003729 0.003043 5 H -0.037044 0.390864 0.003537 -0.003729 0.510426 -0.042433 6 C -0.045564 0.354103 -0.004548 0.003043 -0.042433 5.105375 7 H -0.000419 -0.042366 0.000111 -0.000129 -0.000606 0.403278 8 H 0.000531 -0.046965 0.002979 0.000096 0.003341 0.400121 9 C -0.000009 0.001076 0.000000 0.000010 0.000088 -0.001314 10 C 0.001076 0.001060 0.000032 -0.000009 0.000159 -0.060248 11 H 0.000000 0.000032 0.000000 0.000000 0.000023 0.000100 12 H 0.000010 -0.000009 0.000000 0.000000 0.000000 -0.000108 13 H 0.000088 0.000159 0.000023 0.000000 0.000016 -0.001073 14 C -0.001314 -0.060248 0.000100 -0.000108 -0.001073 0.324986 15 H -0.000057 0.005027 -0.000004 0.000002 -0.000091 -0.046746 16 H 0.000232 -0.002956 0.000008 0.000001 0.002130 -0.038651 7 8 9 10 11 12 1 C -0.000419 0.000531 -0.000009 0.001076 0.000000 0.000010 2 C -0.042366 -0.046965 0.001076 0.001060 0.000032 -0.000009 3 H 0.000111 0.002979 0.000000 0.000032 0.000000 0.000000 4 H -0.000129 0.000096 0.000010 -0.000009 0.000000 0.000000 5 H -0.000606 0.003341 0.000088 0.000159 0.000023 0.000000 6 C 0.403278 0.400121 -0.001314 -0.060248 0.000100 -0.000108 7 H 0.541719 -0.027132 -0.000057 0.005027 -0.000004 0.000002 8 H -0.027132 0.536701 0.000232 -0.002956 0.000008 0.000001 9 C -0.000057 0.000232 5.020561 0.666079 0.397452 0.395688 10 C 0.005027 -0.002956 0.666079 4.923631 -0.043838 -0.037459 11 H -0.000004 0.000008 0.397452 -0.043838 0.504571 -0.028608 12 H 0.000002 0.000001 0.395688 -0.037459 -0.028608 0.497802 13 H -0.000091 0.002130 -0.037044 0.390864 0.003537 -0.003729 14 C -0.046746 -0.038651 -0.045564 0.354103 -0.004548 0.003043 15 H -0.002899 -0.002005 -0.000419 -0.042366 0.000111 -0.000129 16 H -0.002005 0.004034 0.000531 -0.046965 0.002979 0.000096 13 14 15 16 1 C 0.000088 -0.001314 -0.000057 0.000232 2 C 0.000159 -0.060248 0.005027 -0.002956 3 H 0.000023 0.000100 -0.000004 0.000008 4 H 0.000000 -0.000108 0.000002 0.000001 5 H 0.000016 -0.001073 -0.000091 0.002130 6 C -0.001073 0.324986 -0.046746 -0.038651 7 H -0.000091 -0.046746 -0.002899 -0.002005 8 H 0.002130 -0.038651 -0.002005 0.004034 9 C -0.037044 -0.045564 -0.000419 0.000531 10 C 0.390864 0.354103 -0.042366 -0.046965 11 H 0.003537 -0.004548 0.000111 0.002979 12 H -0.003729 0.003043 -0.000129 0.000096 13 H 0.510426 -0.042433 -0.000606 0.003341 14 C -0.042433 5.105375 0.403278 0.400121 15 H -0.000606 0.403278 0.541719 -0.027132 16 H 0.003341 0.400121 -0.027132 0.536701 Mulliken charges: 1 1 C -0.397311 2 C -0.108191 3 H 0.168183 4 H 0.173400 5 H 0.174390 6 C -0.350322 7 H 0.172317 8 H 0.167535 9 C -0.397311 10 C -0.108191 11 H 0.168183 12 H 0.173400 13 H 0.174390 14 C -0.350322 15 H 0.172317 16 H 0.167535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055728 2 C 0.066199 6 C -0.010471 9 C -0.055728 10 C 0.066199 14 C -0.010471 APT charges: 1 1 C -0.755162 2 C -0.629450 3 H 0.398892 4 H 0.612876 5 H 0.406218 6 C -0.905705 7 H 0.499602 8 H 0.372729 9 C -0.755162 10 C -0.629450 11 H 0.398892 12 H 0.612876 13 H 0.406218 14 C -0.905705 15 H 0.499602 16 H 0.372729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.256606 2 C -0.223232 6 C -0.033374 9 C 0.256606 10 C -0.223232 14 C -0.033374 Electronic spatial extent (au): = 739.1144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3866 Z= 0.0000 Tot= 0.3866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2371 YY= -38.0456 ZZ= -36.0517 XY= 0.0024 XZ= 0.4439 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7922 YY= 0.3992 ZZ= 2.3931 XY= 0.0024 XZ= 0.4439 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0176 YYY= -0.8660 ZZZ= 0.0001 XYY= -0.0123 XXY= 7.6917 XXZ= -0.0012 XZZ= 0.0007 YZZ= 1.0226 YYZ= 0.0013 XYZ= -0.8727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.2332 YYYY= -252.8471 ZZZZ= -104.2225 XXXY= 0.2233 XXXZ= 39.1510 YYYX= 0.1175 YYYZ= -0.0305 ZZZX= 31.3719 ZZZY= -0.0253 XXYY= -136.0164 XXZZ= -122.3869 YYZZ= -62.2708 XXYZ= -0.0104 YYXZ= 12.8657 ZZXY= 0.0457 N-N= 2.183897830718D+02 E-N=-9.785795549091D+02 KE= 2.328442794940D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.022 0.008 54.040 -5.034 0.004 54.505 This type of calculation cannot be archived. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 36 minutes 55.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 22:06:39 2013.