Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26285/Gau-21015.inp -scrdir=/home/scan-user-1/run/26285/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 21016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 16-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3651672.cx1/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Boat IRC Approach 3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 4 B10 1 A9 8 D8 0 H 11 B11 4 A10 1 D9 0 H 11 B12 4 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.07423 B2 1.07393 B3 1.38155 B4 1.07637 B5 2.77852 B6 1.07641 B7 1.38135 B8 1.07422 B9 1.07391 B10 1.38153 B11 1.07426 B12 1.07395 B13 1.38151 B14 1.07427 B15 1.07395 A1 114.70088 A2 119.67214 A3 117.47265 A4 76.63107 A5 99.37455 A6 76.63615 A7 118.87542 A8 119.62687 A9 121.64925 A10 118.844 A11 119.65155 A12 76.64288 A13 118.88079 A14 119.61068 D1 -150.80121 D2 -17.44064 D3 -111.28007 D4 116.21398 D5 0.05086 D6 -99.19712 D7 111.18529 D8 -64.82192 D9 -34.45719 D10 175.98652 D11 -127.63913 D12 99.26937 D13 -111.16484 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 = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074234 3 1 0 0.975669 0.000000 -0.448776 4 6 0 -1.059220 -0.585599 -0.666186 5 1 0 -0.943613 -0.766246 -1.720975 6 6 0 -1.677433 2.122483 -0.731412 7 1 0 -1.640929 2.285096 -1.794837 8 6 0 -0.475650 2.085630 -0.051346 9 1 0 -0.485012 2.136399 1.021637 10 1 0 0.407531 2.487014 -0.511971 11 6 0 -2.345729 -0.539142 -0.164838 12 1 0 -2.488841 -0.574140 0.899274 13 1 0 -3.155166 -0.948348 -0.739930 14 6 0 -2.821753 1.546241 -0.214636 15 1 0 -2.977443 1.564566 0.848136 16 1 0 -3.722191 1.537335 -0.799865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.073932 1.808725 0.000000 4 C 1.381549 2.119890 2.128606 0.000000 5 H 2.106963 3.048070 2.426781 1.076373 0.000000 6 C 2.802441 3.252548 3.409364 2.778516 3.140459 7 H 3.337028 4.018194 3.725605 3.138970 3.130877 8 C 2.139797 2.417235 2.571794 2.802507 3.337640 9 H 2.417267 2.191393 2.976559 3.253880 4.019649 10 H 2.571660 2.977812 2.551864 3.408238 3.724376 11 C 2.412528 2.707105 3.376829 1.381526 2.106909 12 H 2.707889 2.560191 3.761609 2.120050 3.048006 13 H 3.376675 3.761067 4.248285 2.128383 2.426227 14 C 3.224782 3.466170 4.106836 2.802707 3.338273 15 H 3.468770 3.371076 4.444877 3.255144 4.021129 16 H 4.105836 4.441886 4.955456 3.408245 3.724973 6 7 8 9 10 6 C 0.000000 7 H 1.076406 0.000000 8 C 1.381351 2.106519 0.000000 9 H 2.120199 3.048079 1.074225 0.000000 10 H 2.127936 2.425429 1.073914 1.808734 0.000000 11 C 2.802119 3.336160 3.224826 3.468214 4.105917 12 H 3.254120 4.019008 3.468573 3.373029 4.444238 13 H 3.407898 3.723023 4.105968 4.443928 4.954440 14 C 1.381514 2.106488 2.412842 2.708693 3.376646 15 H 2.120440 3.048071 2.709159 2.563066 3.762824 16 H 2.127937 2.425029 3.376527 3.762455 4.247278 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.073950 1.808593 0.000000 14 C 2.139603 2.418189 2.571006 0.000000 15 H 2.418836 2.194404 2.977965 1.074271 0.000000 16 H 2.570927 2.977675 2.550241 1.073946 1.808673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5347439 3.7602395 2.3809863 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8473916094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602801831 A.U. after 11 cycles Convg = 0.8451D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D+01 3.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-03 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 2.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-09 9.76D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-12 5.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 3.73D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03906 -0.94469 -0.87849 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66475 -0.62737 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52289 -0.50441 -0.48527 Alpha occ. eigenvalues -- -0.47664 -0.31350 -0.29208 Alpha virt. eigenvalues -- 0.14560 0.17075 0.26434 0.28737 0.30576 Alpha virt. eigenvalues -- 0.31842 0.34071 0.35696 0.37629 0.38683 Alpha virt. eigenvalues -- 0.38927 0.42534 0.43033 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59312 0.63300 0.84108 0.87171 0.96825 Alpha virt. eigenvalues -- 0.96908 0.98621 1.00483 1.01007 1.07030 Alpha virt. eigenvalues -- 1.08312 1.09463 1.12975 1.16198 1.18644 Alpha virt. eigenvalues -- 1.25706 1.25790 1.31741 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37290 1.37361 1.40837 1.41332 Alpha virt. eigenvalues -- 1.43863 1.46677 1.47403 1.61233 1.78604 Alpha virt. eigenvalues -- 1.84874 1.86674 1.97388 2.11133 2.63522 Alpha virt. eigenvalues -- 2.69627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342351 0.395215 0.392447 0.439381 -0.043416 -0.033043 2 H 0.395215 0.477432 -0.023462 -0.054351 0.002372 -0.000077 3 H 0.392447 -0.023462 0.468220 -0.044160 -0.002356 0.000417 4 C 0.439381 -0.054351 -0.044160 5.282289 0.407736 -0.086295 5 H -0.043416 0.002372 -0.002356 0.407736 0.469648 -0.000297 6 C -0.033043 -0.000077 0.000417 -0.086295 -0.000297 5.282164 7 H 0.000474 -0.000006 -0.000007 -0.000289 0.000043 0.407794 8 C 0.080927 -0.016310 -0.009506 -0.033028 0.000470 0.439355 9 H -0.016293 -0.001576 0.000225 -0.000071 -0.000006 -0.054265 10 H -0.009507 0.000228 -0.000082 0.000416 -0.000007 -0.044255 11 C -0.105917 0.000917 0.003244 0.439151 -0.043422 -0.033100 12 H 0.000901 0.001749 -0.000029 -0.054298 0.002371 -0.000080 13 H 0.003249 -0.000029 -0.000058 -0.044210 -0.002365 0.000420 14 C -0.020022 0.000337 0.000120 -0.033054 0.000481 0.439131 15 H 0.000330 -0.000069 -0.000004 -0.000071 -0.000006 -0.054222 16 H 0.000121 -0.000004 -0.000001 0.000419 -0.000007 -0.044279 7 8 9 10 11 12 1 C 0.000474 0.080927 -0.016293 -0.009507 -0.105917 0.000901 2 H -0.000006 -0.016310 -0.001576 0.000228 0.000917 0.001749 3 H -0.000007 -0.009506 0.000225 -0.000082 0.003244 -0.000029 4 C -0.000289 -0.033028 -0.000071 0.000416 0.439151 -0.054298 5 H 0.000043 0.000470 -0.000006 -0.000007 -0.043422 0.002371 6 C 0.407794 0.439355 -0.054265 -0.044255 -0.033100 -0.000080 7 H 0.469827 -0.043501 0.002373 -0.002370 0.000482 -0.000006 8 C -0.043501 5.342460 0.395194 0.392472 -0.020034 0.000331 9 H 0.002373 0.395194 0.477343 -0.023461 0.000334 -0.000069 10 H -0.002370 0.392472 -0.023461 0.468317 0.000121 -0.000004 11 C 0.000482 -0.020034 0.000334 0.000121 5.342276 0.395196 12 H -0.000006 0.000331 -0.000069 -0.000004 0.395196 0.477362 13 H -0.000007 0.000121 -0.000004 -0.000001 0.392448 -0.023483 14 C -0.043515 -0.105805 0.000911 0.003248 0.081299 -0.016246 15 H 0.002373 0.000906 0.001742 -0.000029 -0.016223 -0.001565 16 H -0.002375 0.003252 -0.000029 -0.000059 -0.009539 0.000226 13 14 15 16 1 C 0.003249 -0.020022 0.000330 0.000121 2 H -0.000029 0.000337 -0.000069 -0.000004 3 H -0.000058 0.000120 -0.000004 -0.000001 4 C -0.044210 -0.033054 -0.000071 0.000419 5 H -0.002365 0.000481 -0.000006 -0.000007 6 C 0.000420 0.439131 -0.054222 -0.044279 7 H -0.000007 -0.043515 0.002373 -0.002375 8 C 0.000121 -0.105805 0.000906 0.003252 9 H -0.000004 0.000911 0.001742 -0.000029 10 H -0.000001 0.003248 -0.000029 -0.000059 11 C 0.392448 0.081299 -0.016223 -0.009539 12 H -0.023483 -0.016246 -0.001565 0.000226 13 H 0.468342 -0.009531 0.000225 -0.000082 14 C -0.009531 5.342300 0.395158 0.392451 15 H 0.000225 0.395158 0.477318 -0.023478 16 H -0.000082 0.392451 -0.023478 0.468407 Mulliken atomic charges: 1 1 C -0.427197 2 H 0.217636 3 H 0.214993 4 C -0.219565 5 H 0.208761 6 C -0.219368 7 H 0.208712 8 C -0.427303 9 H 0.217651 10 H 0.214972 11 C -0.427232 12 H 0.217644 13 H 0.214967 14 C -0.427263 15 H 0.217616 16 H 0.214977 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005431 4 C -0.010804 6 C -0.010657 8 C 0.005320 11 C 0.005379 14 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064325 2 H 0.003746 3 H 0.005062 4 C -0.168971 5 H 0.022973 6 C -0.169008 7 H 0.022867 8 C 0.064161 9 H 0.003824 10 H 0.004989 11 C 0.064279 12 H 0.003692 13 H 0.004935 14 C 0.064557 15 H 0.003687 16 H 0.004882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073133 2 H 0.000000 3 H 0.000000 4 C -0.145999 5 H 0.000000 6 C -0.146141 7 H 0.000000 8 C 0.072974 9 H 0.000000 10 H 0.000000 11 C 0.072906 12 H 0.000000 13 H 0.000000 14 C 0.073126 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1020.0157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0111 Y= 0.0003 Z= 0.1579 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1364 YY= -44.3777 ZZ= -36.2330 XY= 1.9658 XZ= -0.2351 YZ= 0.3305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7793 YY= -5.4620 ZZ= 2.6827 XY= 1.9658 XZ= -0.2351 YZ= 0.3305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.9437 YYY= -102.8024 ZZZ= 32.3958 XYY= 65.2420 XXY= -33.4465 XXZ= 9.2541 XZZ= 50.3488 YZZ= -28.0121 YYZ= 10.9132 XYZ= -0.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.7030 YYYY= -585.3170 ZZZZ= -109.6777 XXXY= 138.4078 XXXZ= -45.6142 YYYX= 165.6273 YYYZ= 27.6269 ZZZX= -53.3926 ZZZY= 26.4337 XXYY= -235.5948 XXZZ= -140.6736 YYZZ= -99.8642 XXYZ= 9.4945 YYXZ= -19.1139 ZZXY= 40.6819 N-N= 2.288473916094D+02 E-N=-9.960404737653D+02 KE= 2.312136674018D+02 Exact polarizability: 73.594 2.288 64.243 1.654 0.062 50.463 Approx polarizability: 73.298 3.180 60.263 1.824 0.139 47.739 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159638 -0.000125746 -0.000115373 2 1 0.000045403 -0.000037919 0.000007683 3 1 -0.000020969 -0.000006172 -0.000018105 4 6 0.000155466 -0.000054648 0.000171459 5 1 0.000007023 0.000012915 0.000016085 6 6 -0.000025056 0.000037944 0.000065646 7 1 0.000005239 0.000044707 0.000032544 8 6 -0.000004382 0.000055643 -0.000066387 9 1 -0.000015964 0.000054337 0.000002043 10 1 0.000023366 0.000016345 0.000027214 11 6 -0.000046357 0.000076983 -0.000047874 12 1 -0.000010450 0.000038043 -0.000001745 13 1 0.000037192 -0.000048144 0.000007391 14 6 -0.000004154 -0.000067500 -0.000113632 15 1 0.000038578 -0.000031766 -0.000008967 16 1 -0.000025297 0.000034978 0.000042017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171459 RMS 0.000060746 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 0.2908 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 1.399102 -0.792837 0.292637 2 1 0 1.391141 -0.758516 1.366104 3 1 0 2.374021 -0.772458 -0.156463 4 6 0 0.344579 -1.355803 -0.371732 5 1 0 0.456583 -1.537343 -1.426763 6 6 0 -0.273635 1.352284 -0.436971 7 1 0 -0.240750 1.514106 -1.500641 8 6 0 0.914130 1.333679 0.240293 9 1 0 0.912461 1.350057 1.314203 10 1 0 1.805469 1.716387 -0.219691 11 6 0 -0.956192 -1.291059 0.130110 12 1 0 -1.091599 -1.360489 1.194903 13 1 0 -1.757479 -1.718940 -0.444184 14 6 0 -1.422880 0.753420 0.081290 15 1 0 -1.586543 0.806051 1.143080 16 1 0 -2.324081 0.764910 -0.504075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 H 1.073580 1.812307 0.000000 4 C 1.367602 2.114738 2.122561 0.000000 5 H 2.097372 3.046321 2.423897 1.076378 0.000000 6 C 2.816367 3.236979 3.406362 2.778522 3.140518 7 H 3.350664 4.005759 3.724542 3.139017 3.130986 8 C 2.181744 2.423276 2.593166 2.816430 3.351297 9 H 2.423306 2.162847 2.967168 3.238294 4.007218 10 H 2.593032 2.968426 2.553742 3.405241 3.723342 11 C 2.412893 2.705782 3.382512 1.395724 2.116705 12 H 2.709226 2.560406 3.765965 2.125318 3.049800 13 H 3.371138 3.756775 4.248282 2.134424 2.429096 14 C 3.224772 3.443168 4.098937 2.788900 3.324785 15 H 3.491958 3.371084 4.457193 3.270704 4.033603 16 H 4.113808 4.429590 4.955451 3.411259 3.726099 6 7 8 9 10 6 C 0.000000 7 H 1.076412 0.000000 8 C 1.367414 2.096939 0.000000 9 H 2.115050 3.046334 1.074036 0.000000 10 H 2.121900 2.422553 1.073562 1.812316 0.000000 11 C 2.788320 3.322673 3.224824 3.445204 4.098032 12 H 3.269743 4.031526 3.491815 3.373062 4.456596 13 H 3.410904 3.724132 4.113938 4.431619 4.954439 14 C 1.395706 2.116266 2.413213 2.707372 3.382327 15 H 2.125714 3.049879 2.710495 2.563249 3.767175 16 H 2.133973 2.427902 3.370993 3.758156 4.247278 11 12 13 14 15 11 C 0.000000 12 H 1.075612 0.000000 13 H 1.074689 1.805129 0.000000 14 C 2.097635 2.412155 2.549636 0.000000 15 H 2.412741 2.222960 2.987341 1.075618 0.000000 16 H 2.549572 2.987116 2.548360 1.074685 1.805208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5346791 3.7596418 2.3807114 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8443612646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603919086 A.U. after 11 cycles Convg = 0.4512D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D+01 3.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-05 2.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 7.39D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-14 2.34D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393996 -0.012010738 -0.000159036 2 1 -0.000241226 0.000539539 -0.000514611 3 1 -0.000059766 -0.000135093 -0.000057765 4 6 0.003630137 0.000829606 -0.000152182 5 1 0.000163863 -0.000058752 0.000041377 6 6 0.003490198 0.000735269 -0.000260395 7 1 0.000115894 0.000177478 0.000052053 8 6 -0.003752692 0.011426025 -0.000678199 9 1 -0.000019884 -0.000614610 -0.000489406 10 1 -0.000066787 0.000114033 -0.000017271 11 6 -0.005198367 0.011951693 0.001056054 12 1 0.000027301 -0.000661764 -0.000335956 13 1 0.000146044 0.000029335 0.000136457 14 6 0.000492440 -0.012937528 0.001579790 15 1 -0.000226328 0.000596467 -0.000374424 16 1 0.000105179 0.000019039 0.000173515 ------------------------------------------------------------------- Cartesian Forces: Max 0.012937528 RMS 0.003712694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 0.29076 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401310 -0.813189 0.291710 2 1 0 1.385956 -0.746740 1.362912 3 1 0 2.374967 -0.775139 -0.158118 4 6 0 0.350590 -1.354264 -0.371704 5 1 0 0.459661 -1.538740 -1.426429 6 6 0 -0.267572 1.353477 -0.437113 7 1 0 -0.238698 1.517466 -1.500444 8 6 0 0.907394 1.352920 0.238449 9 1 0 0.912333 1.336839 1.311688 10 1 0 1.805502 1.719466 -0.220738 11 6 0 -0.964694 -1.270488 0.131221 12 1 0 -1.092007 -1.373986 1.195158 13 1 0 -1.756744 -1.718274 -0.442203 14 6 0 -1.421596 0.731257 0.083357 15 1 0 -1.592154 0.817973 1.142728 16 1 0 -2.323495 0.764565 -0.501571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073371 0.000000 3 H 1.073220 1.814520 0.000000 4 C 1.355320 2.109493 2.116390 0.000000 5 H 2.089289 3.043963 2.420763 1.076278 0.000000 6 C 2.830334 3.222600 3.404681 2.778176 3.142059 7 H 3.366512 3.995615 3.726811 3.141361 3.135854 8 C 2.222345 2.429405 2.615276 2.830399 3.366598 9 H 2.429419 2.137345 2.959743 3.223569 3.996393 10 H 2.615401 2.960767 2.559545 3.404024 3.725706 11 C 2.415130 2.704982 3.388572 1.410646 2.127680 12 H 2.710598 2.561616 3.769599 2.129913 3.050826 13 H 3.366172 3.752184 4.247498 2.139704 2.431746 14 C 3.224520 3.421123 4.091629 2.774369 3.312321 15 H 3.513652 3.371342 4.468585 3.284261 4.045320 16 H 4.122229 4.418186 4.956227 3.414239 3.729147 6 7 8 9 10 6 C 0.000000 7 H 1.076290 0.000000 8 C 1.355334 2.089104 0.000000 9 H 2.109682 3.043943 1.073370 0.000000 10 H 2.116223 2.420166 1.073223 1.814520 0.000000 11 C 2.773837 3.310905 3.224668 3.422702 4.091172 12 H 3.283756 4.044120 3.514102 3.373357 4.468755 13 H 3.413695 3.727514 4.122276 4.419709 4.955472 14 C 1.410609 2.127393 2.415516 2.706059 3.388686 15 H 2.130065 3.050819 2.711389 2.563245 3.770384 16 H 2.139577 2.431252 3.366368 3.753131 4.247272 11 12 13 14 15 11 C 0.000000 12 H 1.076514 0.000000 13 H 1.075486 1.800378 0.000000 14 C 2.053786 2.403493 2.527596 0.000000 15 H 2.403856 2.248907 2.995270 1.076511 0.000000 16 H 2.527490 2.994804 2.547395 1.075486 1.800397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318369 3.7596663 2.3799141 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270344970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607044915 A.U. after 10 cycles Convg = 0.8741D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 7.48D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-12 3.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.66D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003102434 -0.021378280 -0.000235254 2 1 -0.000476159 0.000974187 -0.000610037 3 1 0.000074340 -0.000394287 -0.000065021 4 6 0.005543609 0.001643774 -0.000557111 5 1 0.000268532 -0.000180050 0.000031643 6 6 0.005738113 0.000915617 -0.000598606 7 1 0.000163092 0.000292182 0.000017842 8 6 -0.006493012 0.020570779 -0.001247260 9 1 -0.000013447 -0.001121912 -0.000558767 10 1 -0.000099707 0.000393162 -0.000069402 11 6 -0.009124048 0.022268020 0.001545748 12 1 0.000003581 -0.001140600 -0.000337493 13 1 0.000118517 0.000255258 0.000207882 14 6 0.001456158 -0.023938354 0.002635727 15 1 -0.000473045 0.001007533 -0.000385638 16 1 0.000211042 -0.000167029 0.000225745 ------------------------------------------------------------------- Cartesian Forces: Max 0.023938354 RMS 0.006726477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.58145 # 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 1.404169 -0.833122 0.291245 2 1 0 1.380886 -0.736113 1.359411 3 1 0 2.376796 -0.780531 -0.158783 4 6 0 0.355670 -1.352594 -0.372197 5 1 0 0.462376 -1.541120 -1.426314 6 6 0 -0.262250 1.354169 -0.437628 7 1 0 -0.237280 1.520892 -1.500498 8 6 0 0.901318 1.372074 0.237038 9 1 0 0.912294 1.324818 1.308754 10 1 0 1.804833 1.725156 -0.221543 11 6 0 -0.973145 -1.249299 0.132389 12 1 0 -1.092406 -1.386256 1.194501 13 1 0 -1.756470 -1.715017 -0.440386 14 6 0 -1.420005 0.708567 0.085566 15 1 0 -1.597694 0.828759 1.141521 16 1 0 -2.321877 0.761857 -0.499543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072814 0.000000 3 H 1.072984 1.816238 0.000000 4 C 1.345123 2.104657 2.111338 0.000000 5 H 2.082845 3.041704 2.418705 1.076147 0.000000 6 C 2.844722 3.209130 3.405768 2.777170 3.144087 7 H 3.383205 3.986428 3.732310 3.143497 3.141806 8 C 2.262451 2.436012 2.639587 2.844769 3.383210 9 H 2.435974 2.114138 2.954814 3.209978 3.987057 10 H 2.639748 2.955840 2.570904 3.405189 3.731250 11 C 2.418690 2.703776 3.395089 1.425141 2.139028 12 H 2.711958 2.562627 3.772750 2.133682 3.051230 13 H 3.361943 3.747069 4.246934 2.144094 2.434251 14 C 3.224137 3.399230 4.085683 2.758795 3.300035 15 H 3.534967 3.371682 4.480755 3.296251 4.056352 16 H 4.129494 4.405687 4.957076 3.414144 3.730238 6 7 8 9 10 6 C 0.000000 7 H 1.076157 0.000000 8 C 1.345133 2.082687 0.000000 9 H 2.104819 3.041688 1.072813 0.000000 10 H 2.111197 2.418197 1.072988 1.816234 0.000000 11 C 2.758321 3.298754 3.224307 3.400705 4.085317 12 H 3.295896 4.055339 3.535542 3.373692 4.481078 13 H 3.413591 3.728658 4.129512 4.407084 4.956366 14 C 1.425107 2.138764 2.419033 2.704732 3.395195 15 H 2.133817 3.051236 2.712625 2.563997 3.773415 16 H 2.143999 2.433843 3.362127 3.747896 4.246759 11 12 13 14 15 11 C 0.000000 12 H 1.077526 0.000000 13 H 1.076366 1.794970 0.000000 14 C 2.008759 2.392768 2.502717 0.000000 15 H 2.393059 2.272535 2.999740 1.077525 0.000000 16 H 2.502631 2.999296 2.541278 1.076367 1.794995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274917 3.7599578 2.3789400 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8067599168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611673527 A.U. after 11 cycles Convg = 0.3613D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D+01 3.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-01 2.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 8.98D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-12 4.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.94D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004690034 -0.027382506 0.000063808 2 1 -0.000533569 0.001073407 -0.000687282 3 1 0.000229861 -0.000861216 -0.000017150 4 6 0.006020540 0.002279646 -0.001111903 5 1 0.000301721 -0.000348561 0.000024143 6 6 0.006439910 0.000527070 -0.001125477 7 1 0.000121688 0.000454735 0.000001525 8 6 -0.007662925 0.026677412 -0.001243424 9 1 -0.000019934 -0.001239106 -0.000630551 10 1 -0.000164363 0.000880887 -0.000047228 11 6 -0.011672545 0.029924346 0.001853162 12 1 -0.000042206 -0.001246851 -0.000414266 13 1 0.000068915 0.000571827 0.000225771 14 6 0.002477914 -0.031918314 0.003320251 15 1 -0.000561344 0.001079160 -0.000468874 16 1 0.000306303 -0.000471937 0.000257495 ------------------------------------------------------------------- Cartesian Forces: Max 0.031918314 RMS 0.008792293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.87213 # 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 1.407599 -0.852675 0.291193 2 1 0 1.376729 -0.727509 1.355758 3 1 0 2.379488 -0.789418 -0.158727 4 6 0 0.359724 -1.350860 -0.373017 5 1 0 0.464590 -1.544540 -1.426241 6 6 0 -0.257826 1.354341 -0.438446 7 1 0 -0.236756 1.524998 -1.500634 8 6 0 0.895921 1.391155 0.236050 9 1 0 0.912230 1.315028 1.305561 10 1 0 1.803416 1.734374 -0.221837 11 6 0 -0.981394 -1.227516 0.133502 12 1 0 -1.093112 -1.396094 1.192920 13 1 0 -1.756596 -1.709256 -0.438838 14 6 0 -1.417977 0.685430 0.087746 15 1 0 -1.602479 0.837190 1.139504 16 1 0 -2.319519 0.756709 -0.497685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072342 0.000000 3 H 1.072845 1.817422 0.000000 4 C 1.336939 2.100364 2.107268 0.000000 5 H 2.077865 3.039581 2.417360 1.076006 0.000000 6 C 2.859534 3.197662 3.410186 2.775565 3.146607 7 H 3.401158 3.979459 3.741920 3.146087 3.149521 8 C 2.302092 2.444107 2.666780 2.859565 3.401111 9 H 2.444027 2.095289 2.953925 3.198412 3.979981 10 H 2.666964 2.954951 2.589473 3.409658 3.740898 11 C 2.423357 2.702714 3.401890 1.438879 2.150389 12 H 2.713296 2.563911 3.775441 2.136572 3.050980 13 H 3.358394 3.741942 4.246381 2.147462 2.436343 14 C 3.223514 3.378555 4.081258 2.742080 3.287702 15 H 3.554693 3.372051 4.493029 3.305377 4.065520 16 H 4.135681 4.393223 4.958434 3.411119 3.729508 6 7 8 9 10 6 C 0.000000 7 H 1.076016 0.000000 8 C 1.336949 2.077725 0.000000 9 H 2.100509 3.039570 1.072340 0.000000 10 H 2.107146 2.416912 1.072850 1.817417 0.000000 11 C 2.741654 3.286521 3.223704 3.379950 4.080959 12 H 3.305141 4.064647 3.555364 3.374058 4.493467 13 H 3.410564 3.727965 4.135683 4.394526 4.957758 14 C 1.438844 2.150141 2.423668 2.703578 3.401985 15 H 2.136694 3.051000 2.713873 2.565086 3.776017 16 H 2.147383 2.435996 3.358563 3.742675 4.246235 11 12 13 14 15 11 C 0.000000 12 H 1.078548 0.000000 13 H 1.077305 1.789110 0.000000 14 C 1.962667 2.379011 2.475172 0.000000 15 H 2.379242 2.291258 2.999884 1.078548 0.000000 16 H 2.475101 2.999464 2.530085 1.077306 1.789137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222133 3.7603086 2.3777640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7880515139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617242053 A.U. after 11 cycles Convg = 0.3454D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-01 2.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.21D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 9.24D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-12 4.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 3.12D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006027681 -0.030430479 0.000559701 2 1 -0.000464897 0.000941052 -0.000696782 3 1 0.000406388 -0.001465839 0.000069551 4 6 0.005270820 0.002748194 -0.001650721 5 1 0.000254613 -0.000522827 0.000019601 6 6 0.005971861 -0.000243753 -0.001630110 7 1 0.000004261 0.000589244 -0.000010553 8 6 -0.007783446 0.030023673 -0.000905888 9 1 -0.000014027 -0.001089951 -0.000646997 10 1 -0.000268661 0.001504640 0.000007904 11 6 -0.012734372 0.034609442 0.001888214 12 1 -0.000103121 -0.001057990 -0.000499439 13 1 -0.000004328 0.000985888 0.000204528 14 6 0.003551397 -0.036593460 0.003580816 15 1 -0.000534759 0.000879419 -0.000544872 16 1 0.000420590 -0.000877252 0.000255046 ------------------------------------------------------------------- Cartesian Forces: Max 0.036593460 RMS 0.009940738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.16281 # 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 1.411510 -0.871903 0.291507 2 1 0 1.373721 -0.721141 1.352155 3 1 0 2.383134 -0.802351 -0.157923 4 6 0 0.362731 -1.349018 -0.374082 5 1 0 0.466087 -1.548908 -1.426163 6 6 0 -0.254299 1.353952 -0.439488 7 1 0 -0.237289 1.529633 -1.500797 8 6 0 0.891096 1.410168 0.235436 9 1 0 0.912247 1.307761 1.302297 10 1 0 1.801095 1.747674 -0.221597 11 6 0 -0.989272 -1.205342 0.134505 12 1 0 -1.094206 -1.403058 1.190569 13 1 0 -1.757229 -1.700764 -0.437648 14 6 0 -1.415448 0.662098 0.089832 15 1 0 -1.606376 0.842839 1.136853 16 1 0 -2.316426 0.748864 -0.496063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071976 0.000000 3 H 1.072790 1.818199 0.000000 4 C 1.330633 2.096718 2.104186 0.000000 5 H 2.074259 3.037770 2.416785 1.075877 0.000000 6 C 2.874665 3.188486 3.418329 2.773274 3.149457 7 H 3.420273 3.975006 3.756072 3.148991 3.158754 8 C 2.341329 2.454072 2.697434 2.874681 3.420186 9 H 2.453955 2.081319 2.957757 3.189152 3.975438 10 H 2.697635 2.958782 2.616381 3.417842 3.755087 11 C 2.428906 2.702010 3.408964 1.451625 2.161432 12 H 2.714600 2.565499 3.777721 2.138626 3.050094 13 H 3.355530 3.737098 4.245939 2.149883 2.437900 14 C 3.222657 3.359505 4.078630 2.724284 3.275204 15 H 3.572475 3.372442 4.505473 3.311275 4.072420 16 H 4.140611 4.381097 4.960491 3.404978 3.726556 6 7 8 9 10 6 C 0.000000 7 H 1.075886 0.000000 8 C 1.330643 2.074133 0.000000 9 H 2.096850 3.037762 1.071973 0.000000 10 H 2.104077 2.416382 1.072795 1.818194 0.000000 11 C 2.723901 3.274107 3.222865 3.360833 4.078389 12 H 3.311137 4.071663 3.573226 3.374445 4.506006 13 H 3.404422 3.725046 4.140599 4.382320 4.959845 14 C 1.451588 2.161198 2.429188 2.702798 3.409049 15 H 2.138737 3.050128 2.715102 2.566512 3.778223 16 H 2.149813 2.437602 3.355683 3.737752 4.245813 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.078220 1.783064 0.000000 14 C 1.915973 2.362136 2.445028 0.000000 15 H 2.362321 2.304182 2.995283 1.079525 0.000000 16 H 2.444969 2.994882 2.513322 1.078222 1.783092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165699 3.7604405 2.3764161 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7760862007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623274770 A.U. after 11 cycles Convg = 0.2986D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D+01 2.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 8.19D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.73D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.85D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 58.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006899734 -0.031385587 0.001041519 2 1 -0.000312693 0.000676396 -0.000658098 3 1 0.000569888 -0.002115030 0.000169950 4 6 0.003915282 0.003115835 -0.002007236 5 1 0.000150357 -0.000668444 0.000024370 6 6 0.004912512 -0.001179419 -0.001951707 7 1 -0.000152647 0.000674391 -0.000011286 8 6 -0.007415549 0.031283898 -0.000479703 9 1 0.000009016 -0.000783239 -0.000622538 10 1 -0.000403966 0.002163738 0.000075181 11 6 -0.012561740 0.036593220 0.001708952 12 1 -0.000169883 -0.000698292 -0.000564734 13 1 -0.000089905 0.001395711 0.000153542 14 6 0.004566995 -0.038312117 0.003491677 15 1 -0.000439316 0.000524625 -0.000593080 16 1 0.000521913 -0.001285687 0.000223191 ------------------------------------------------------------------- Cartesian Forces: Max 0.038312117 RMS 0.010353063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.45348 # 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 1.415766 -0.890926 0.292115 2 1 0 1.372026 -0.717055 1.348730 3 1 0 2.387705 -0.819699 -0.156401 4 6 0 0.364763 -1.347022 -0.375295 5 1 0 0.466714 -1.554109 -1.426011 6 6 0 -0.251583 1.352992 -0.440658 7 1 0 -0.238966 1.534637 -1.500916 8 6 0 0.886668 1.429161 0.235120 9 1 0 0.912463 1.303132 1.299087 10 1 0 1.797686 1.765375 -0.220865 11 6 0 -0.996625 -1.183055 0.135356 12 1 0 -1.095717 -1.407035 1.187635 13 1 0 -1.758369 -1.689686 -0.436870 14 6 0 -1.412398 0.638884 0.091766 15 1 0 -1.609357 0.845599 1.133760 16 1 0 -2.312663 0.738452 -0.494733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071718 0.000000 3 H 1.072803 1.818670 0.000000 4 C 1.325921 2.093729 2.101971 0.000000 5 H 2.071827 3.036353 2.416914 1.075771 0.000000 6 C 2.890013 3.181683 3.430340 2.770240 3.152476 7 H 3.440414 3.973146 3.774920 3.152058 3.169218 8 C 2.380335 2.466159 2.731991 2.890014 3.440293 9 H 2.466008 2.072393 2.966681 3.182271 3.973496 10 H 2.732206 2.967705 2.652336 3.429888 3.773968 11 C 2.435065 2.701840 3.416262 1.463225 2.171845 12 H 2.715856 2.567446 3.779634 2.139943 3.048601 13 H 3.353292 3.732794 4.245642 2.151488 2.438807 14 C 3.221641 3.342386 4.077970 2.705600 3.262503 15 H 3.588211 3.372943 4.518212 3.313908 4.076898 16 H 4.144296 4.369644 4.963443 3.395892 3.721297 6 7 8 9 10 6 C 0.000000 7 H 1.075779 0.000000 8 C 1.325931 2.071714 0.000000 9 H 2.093849 3.036346 1.071715 0.000000 10 H 2.101873 2.416551 1.072807 1.818664 0.000000 11 C 2.705257 3.261485 3.221866 3.343653 4.077782 12 H 3.313857 4.076243 3.589031 3.374939 4.518831 13 H 3.395336 3.719817 4.144273 4.370795 4.962825 14 C 1.463187 2.171624 2.435321 2.702559 3.416336 15 H 2.140044 3.048649 2.716291 2.568316 3.780071 16 H 2.151426 2.438552 3.353429 3.733376 4.245532 11 12 13 14 15 11 C 0.000000 12 H 1.080406 0.000000 13 H 1.079061 1.777080 0.000000 14 C 1.869286 2.342435 2.412756 0.000000 15 H 2.342582 2.311080 2.986094 1.080405 0.000000 16 H 2.412708 2.985705 2.491274 1.079062 1.777107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112292 3.7598511 2.3748510 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7756093464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629415090 A.U. after 11 cycles Convg = 0.2412D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-09 7.91D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-12 4.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.63D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007257523 -0.031033658 0.001393380 2 1 -0.000120835 0.000367274 -0.000590085 3 1 0.000689892 -0.002726428 0.000261999 4 6 0.002449215 0.003402701 -0.002131836 5 1 0.000018960 -0.000768775 0.000040056 6 6 0.003716347 -0.002080420 -0.002044543 7 1 -0.000314687 0.000707878 0.000001332 8 6 -0.006943147 0.031138753 -0.000116840 9 1 0.000048076 -0.000417947 -0.000571287 10 1 -0.000561970 0.002769712 0.000136573 11 6 -0.011508196 0.036284252 0.001395490 12 1 -0.000228269 -0.000297028 -0.000592486 13 1 -0.000161285 0.001708239 0.000090321 14 6 0.005383113 -0.037591383 0.003155175 15 1 -0.000318561 0.000137904 -0.000601945 16 1 0.000593825 -0.001601074 0.000174695 ------------------------------------------------------------------- Cartesian Forces: Max 0.037591383 RMS 0.010214383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.74415 # 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 1.420239 -0.909948 0.292945 2 1 0 1.371743 -0.715187 1.345544 3 1 0 2.393077 -0.841726 -0.154237 4 6 0 0.365940 -1.344837 -0.376567 5 1 0 0.466390 -1.560015 -1.425718 6 6 0 -0.249554 1.351487 -0.441868 7 1 0 -0.241807 1.539868 -1.500914 8 6 0 0.882435 1.448257 0.235024 9 1 0 0.912993 1.301126 1.295996 10 1 0 1.792962 1.787661 -0.219721 11 6 0 -1.003323 -1.160994 0.136032 12 1 0 -1.097606 -1.408238 1.184311 13 1 0 -1.759896 -1.676501 -0.436515 14 6 0 -1.408854 0.616150 0.093510 15 1 0 -1.611476 0.845690 1.130410 16 1 0 -2.308330 0.725954 -0.493727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071564 0.000000 3 H 1.072865 1.818922 0.000000 4 C 1.322467 2.091355 2.100436 0.000000 5 H 2.070318 3.035341 2.417586 1.075690 0.000000 6 C 2.905555 3.177198 3.446217 2.766453 3.155532 7 H 3.461492 3.973807 3.798440 3.155160 3.180641 8 C 2.419446 2.480557 2.770845 2.905543 3.461337 9 H 2.480375 2.068435 2.980879 3.177712 3.974080 10 H 2.771073 2.981900 2.697796 3.445800 3.797520 11 C 2.441577 2.702333 3.423700 1.473581 2.181362 12 H 2.717051 2.569825 3.781205 2.140638 3.046534 13 H 3.351562 3.729212 4.245434 2.152388 2.438942 14 C 3.220639 3.327427 4.079395 2.686324 3.249660 15 H 3.602070 3.373753 4.531460 3.313542 4.079060 16 H 4.146958 4.359214 4.967505 3.384321 3.713939 6 7 8 9 10 6 C 0.000000 7 H 1.075697 0.000000 8 C 1.322477 2.070215 0.000000 9 H 2.091464 3.035336 1.071561 0.000000 10 H 2.100349 2.417259 1.072869 1.818917 0.000000 11 C 2.686020 3.248716 3.220881 3.328637 4.079257 12 H 3.313569 4.078499 3.602953 3.375742 4.532159 13 H 3.383766 3.712488 4.146925 4.360297 4.966912 14 C 1.473542 2.181156 2.441809 2.702987 3.423766 15 H 2.140729 3.046595 2.717424 2.570561 3.781582 16 H 2.152334 2.438729 3.351683 3.729725 4.245338 11 12 13 14 15 11 C 0.000000 12 H 1.081160 0.000000 13 H 1.079796 1.771347 0.000000 14 C 1.823323 2.320533 2.379161 0.000000 15 H 2.320650 2.312393 2.973000 1.081160 0.000000 16 H 2.379121 2.972616 2.464923 1.079797 1.771373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068333 3.7577521 2.3729025 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7878397518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635401187 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-12 4.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.46D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 56.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007170065 -0.029927130 0.001589618 2 1 0.000077074 0.000068628 -0.000510275 3 1 0.000748453 -0.003241813 0.000331884 4 6 0.001158863 0.003578456 -0.002053598 5 1 -0.000112739 -0.000820021 0.000063673 6 6 0.002628317 -0.002796398 -0.001941898 7 1 -0.000455945 0.000697566 0.000024188 8 6 -0.006543319 0.030114163 0.000130562 9 1 0.000096942 -0.000058930 -0.000507791 10 1 -0.000733518 0.003261699 0.000181100 11 6 -0.009885406 0.034063573 0.001027495 12 1 -0.000264036 0.000049906 -0.000581447 13 1 -0.000196687 0.001863021 0.000029099 14 6 0.005883557 -0.034905525 0.002671457 15 1 -0.000201286 -0.000188360 -0.000574770 16 1 0.000629665 -0.001758836 0.000120703 ------------------------------------------------------------------- Cartesian Forces: Max 0.034905525 RMS 0.009669032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 2.03483 # 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 1.424836 -0.929260 0.293942 2 1 0 1.372944 -0.715461 1.342615 3 1 0 2.399067 -0.868695 -0.151532 4 6 0 0.366404 -1.342458 -0.377830 5 1 0 0.465097 -1.566520 -1.425225 6 6 0 -0.248084 1.349499 -0.443052 7 1 0 -0.245784 1.545226 -1.500730 8 6 0 0.878186 1.467675 0.235080 9 1 0 0.913931 1.301706 1.293043 10 1 0 1.786647 1.814687 -0.218275 11 6 0 -1.009249 -1.139564 0.136524 12 1 0 -1.099754 -1.407130 1.180776 13 1 0 -1.761582 -1.661929 -0.436563 14 6 0 -1.404887 0.594311 0.095034 15 1 0 -1.612825 0.843583 1.126958 16 1 0 -2.303536 0.712120 -0.493056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071502 0.000000 3 H 1.072959 1.819034 0.000000 4 C 1.319958 2.089541 2.099376 0.000000 5 H 2.069477 3.034704 2.418572 1.075630 0.000000 6 C 2.921398 3.174965 3.465945 2.761971 3.158553 7 H 3.483518 3.976883 3.826563 3.158226 3.192807 8 C 2.459185 2.497499 2.814457 2.921374 3.483331 9 H 2.497286 2.069326 3.000511 3.175406 3.977078 10 H 2.814697 3.001529 2.753189 3.465561 3.825674 11 C 2.448220 2.703584 3.431175 1.482615 2.189760 12 H 2.718159 2.572709 3.782420 2.140806 3.043912 13 H 3.350179 3.726464 4.245169 2.152634 2.438166 14 C 3.219963 3.314861 4.083043 2.666860 3.236852 15 H 3.614453 3.375196 4.545515 3.310666 4.079215 16 H 4.149006 4.350194 4.972935 3.370927 3.704925 6 7 8 9 10 6 C 0.000000 7 H 1.075637 0.000000 8 C 1.319967 2.069386 0.000000 9 H 2.089639 3.034700 1.071499 0.000000 10 H 2.099299 2.418280 1.072963 1.819028 0.000000 11 C 2.666593 3.235981 3.220220 3.316015 4.082954 12 H 3.310764 4.078742 3.615396 3.377176 4.546290 13 H 3.370373 3.703503 4.148964 4.351211 4.972367 14 C 1.482578 2.189570 2.448428 2.704173 3.431234 15 H 2.140888 3.043985 2.718469 2.573317 3.782738 16 H 2.152588 2.437994 3.350284 3.726910 4.245086 11 12 13 14 15 11 C 0.000000 12 H 1.081778 0.000000 13 H 1.080415 1.765990 0.000000 14 C 1.778924 2.297325 2.345302 0.000000 15 H 2.297419 2.309079 2.957078 1.081777 0.000000 16 H 2.345268 2.956691 2.435778 1.080417 1.766015 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039400 3.7530042 2.3702475 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8081428644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641036091 A.U. after 11 cycles Convg = 0.1920D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-07 1.26D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-12 4.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 2.56D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006755022 -0.028398863 0.001651271 2 1 0.000259067 -0.000194463 -0.000429791 3 1 0.000739899 -0.003624289 0.000374069 4 6 0.000175376 0.003584109 -0.001836095 5 1 -0.000224841 -0.000825157 0.000089443 6 6 0.001741577 -0.003220159 -0.001711218 7 1 -0.000559687 0.000654370 0.000051141 8 6 -0.006254513 0.028561714 0.000266685 9 1 0.000146850 0.000261190 -0.000441746 10 1 -0.000907680 0.003603745 0.000204943 11 6 -0.007935790 0.030262416 0.000668833 12 1 -0.000267149 0.000288462 -0.000537212 13 1 -0.000187131 0.001837885 -0.000021333 14 6 0.005992982 -0.030654780 0.002121854 15 1 -0.000101841 -0.000401521 -0.000519705 16 1 0.000627858 -0.001734660 0.000068862 ------------------------------------------------------------------- Cartesian Forces: Max 0.030654780 RMS 0.008826103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 2.32549 # 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 1.429506 -0.949234 0.295074 2 1 0 1.375706 -0.717885 1.339939 3 1 0 2.405459 -0.900930 -0.148394 4 6 0 0.366297 -1.339931 -0.379039 5 1 0 0.462867 -1.573533 -1.424502 6 6 0 -0.247065 1.347132 -0.444170 7 1 0 -0.250829 1.550646 -1.500329 8 6 0 0.873714 1.487727 0.235238 9 1 0 0.915342 1.304910 1.290224 10 1 0 1.778406 1.846646 -0.216644 11 6 0 -1.014279 -1.119282 0.136837 12 1 0 -1.101967 -1.404336 1.177191 13 1 0 -1.763138 -1.646866 -0.436971 14 6 0 -1.400608 0.573885 0.096318 15 1 0 -1.613503 0.839934 1.123534 16 1 0 -2.298409 0.697882 -0.492724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071522 0.000000 3 H 1.073071 1.819074 0.000000 4 C 1.318138 2.088237 2.098595 0.000000 5 H 2.069078 3.034393 2.419609 1.075588 0.000000 6 C 2.937801 3.175016 3.489577 2.756949 3.161540 7 H 3.506622 3.982332 3.859250 3.161261 3.205558 8 C 2.500253 2.517356 2.863406 2.937764 3.506400 9 H 2.517112 2.075116 3.025855 3.175385 3.982449 10 H 2.863657 3.026869 2.819047 3.489226 3.858392 11 C 2.454800 2.705662 3.438552 1.490236 2.196835 12 H 2.719119 2.576154 3.783204 2.140513 3.040746 13 H 3.348964 3.724615 4.244631 2.152222 2.436328 14 C 3.220084 3.305024 4.089145 2.647756 3.224412 15 H 3.625931 3.377722 4.560752 3.305926 4.077820 16 H 4.151020 4.343060 4.980073 3.356525 3.694885 6 7 8 9 10 6 C 0.000000 7 H 1.075594 0.000000 8 C 1.318146 2.068997 0.000000 9 H 2.088324 3.034391 1.071518 0.000000 10 H 2.098527 2.419350 1.073074 1.819069 0.000000 11 C 2.647525 3.223613 3.220357 3.306123 4.089104 12 H 3.306092 4.077433 3.626930 3.379693 4.561602 13 H 3.355973 3.693493 4.150967 4.344012 4.979528 14 C 1.490202 2.196665 2.454985 2.706185 3.438604 15 H 2.140583 3.040830 2.719366 2.576634 3.783463 16 H 2.152183 2.436197 3.349052 3.724994 4.244561 11 12 13 14 15 11 C 0.000000 12 H 1.082257 0.000000 13 H 1.080920 1.761103 0.000000 14 C 1.737155 2.273946 2.312479 0.000000 15 H 2.274021 2.302455 2.939684 1.082256 0.000000 16 H 2.312449 2.939287 2.405715 1.080922 1.761126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030074 3.7440439 2.3663759 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8240327707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646172992 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-07 1.21D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 7.05D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 2.44D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006132132 -0.026625761 0.001612092 2 1 0.000411565 -0.000416711 -0.000353516 3 1 0.000667394 -0.003850094 0.000389182 4 6 -0.000454161 0.003353325 -0.001547869 5 1 -0.000304001 -0.000789974 0.000110529 6 6 0.001070409 -0.003274626 -0.001424374 7 1 -0.000616304 0.000588899 0.000074945 8 6 -0.006045806 0.026694122 0.000315643 9 1 0.000187934 0.000531545 -0.000377631 10 1 -0.001071310 0.003775834 0.000209740 11 6 -0.005855432 0.025229359 0.000364893 12 1 -0.000234338 0.000401366 -0.000466518 13 1 -0.000137877 0.001645296 -0.000056561 14 6 0.005685460 -0.025235806 0.001569545 15 1 -0.000024713 -0.000484976 -0.000444289 16 1 0.000589047 -0.001541799 0.000024188 ------------------------------------------------------------------- Cartesian Forces: Max 0.026694122 RMS 0.007783875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 2.61612 # 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 1.434228 -0.970283 0.296325 2 1 0 1.380122 -0.722628 1.337522 3 1 0 2.411995 -0.938743 -0.144940 4 6 0 0.365777 -1.337386 -0.380172 5 1 0 0.459792 -1.580961 -1.423558 6 6 0 -0.246411 1.344573 -0.445209 7 1 0 -0.256819 1.556085 -1.499717 8 6 0 0.868822 1.508774 0.235465 9 1 0 0.917235 1.310930 1.287537 10 1 0 1.767873 1.883704 -0.214957 11 6 0 -1.018270 -1.100838 0.136990 12 1 0 -1.103976 -1.400596 1.173728 13 1 0 -1.764258 -1.632350 -0.437678 14 6 0 -1.396188 0.555556 0.097350 15 1 0 -1.613584 0.835533 1.120275 16 1 0 -2.293123 0.684312 -0.492717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071611 0.000000 3 H 1.073190 1.819110 0.000000 4 C 1.316815 2.087413 2.097918 0.000000 5 H 2.068925 3.034353 2.420414 1.075556 0.000000 6 C 2.955162 3.177587 3.517217 2.751710 3.164591 7 H 3.530997 3.990242 3.896429 3.164361 3.218756 8 C 2.543445 2.540692 2.918293 2.955113 3.530740 9 H 2.540417 2.086174 3.057340 3.177883 3.990279 10 H 2.918556 3.058350 2.895859 3.516900 3.895599 11 C 2.461134 2.708616 3.445647 1.496329 2.202384 12 H 2.719832 2.580157 3.783417 2.139807 3.037070 13 H 3.347746 3.723714 4.243569 2.151129 2.433310 14 C 3.221651 3.298436 4.098035 2.629787 3.212869 15 H 3.637172 3.381913 4.577565 3.300119 4.075465 16 H 4.153724 4.338431 4.989328 3.342107 3.684626 6 7 8 9 10 6 C 0.000000 7 H 1.075562 0.000000 8 C 1.316823 2.068855 0.000000 9 H 2.087490 3.034352 1.071607 0.000000 10 H 2.097860 2.420190 1.073194 1.819104 0.000000 11 C 2.629592 3.212142 3.221939 3.299479 4.098042 12 H 3.300352 4.075161 3.638228 3.383876 4.578491 13 H 3.341554 3.683261 4.153660 4.339317 4.988805 14 C 1.496297 2.202236 2.461295 2.709071 3.445692 15 H 2.139865 3.037163 2.720014 2.580508 3.783616 16 H 2.151100 2.433222 3.347818 3.724024 4.243510 11 12 13 14 15 11 C 0.000000 12 H 1.082601 0.000000 13 H 1.081317 1.756790 0.000000 14 C 1.699421 2.251778 2.282249 0.000000 15 H 2.251838 2.294086 2.922390 1.082600 0.000000 16 H 2.282223 2.921977 2.376899 1.081318 1.756810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043839 3.7288626 2.3605775 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8134868176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650718705 A.U. after 11 cycles Convg = 0.2148D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.65D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.34D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005405194 -0.024692195 0.001502338 2 1 0.000525115 -0.000602527 -0.000282041 3 1 0.000541162 -0.003902579 0.000381629 4 6 -0.000725714 0.002832462 -0.001248937 5 1 -0.000342187 -0.000721759 0.000120188 6 6 0.000595742 -0.002912425 -0.001143697 7 1 -0.000621617 0.000510842 0.000088435 8 6 -0.005860488 0.024633752 0.000302545 9 1 0.000209785 0.000751996 -0.000316139 10 1 -0.001208009 0.003767583 0.000200499 11 6 -0.003832141 0.019449934 0.000143776 12 1 -0.000170576 0.000400761 -0.000376491 13 1 -0.000065872 0.001328293 -0.000074531 14 6 0.005002058 -0.019165758 0.001066595 15 1 0.000030933 -0.000452155 -0.000355030 16 1 0.000516615 -0.001226226 -0.000009139 ------------------------------------------------------------------- Cartesian Forces: Max 0.024692195 RMS 0.006657526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 2.90665 # 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 1.438985 -0.992746 0.297684 2 1 0 1.386241 -0.730042 1.335414 3 1 0 2.418352 -0.982091 -0.141308 4 6 0 0.365040 -1.335085 -0.381229 5 1 0 0.456070 -1.588659 -1.422469 6 6 0 -0.246060 1.342141 -0.446182 7 1 0 -0.263514 1.561492 -1.498967 8 6 0 0.863345 1.531114 0.235734 9 1 0 0.919504 1.320107 1.285015 10 1 0 1.754774 1.925674 -0.213345 11 6 0 -1.021073 -1.085075 0.137019 12 1 0 -1.105450 -1.396699 1.170591 13 1 0 -1.764686 -1.619506 -0.438581 14 6 0 -1.391859 0.540151 0.098124 15 1 0 -1.613114 0.831241 1.117345 16 1 0 -2.287940 0.672538 -0.492984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071764 0.000000 3 H 1.073307 1.819199 0.000000 4 C 1.315857 2.087054 2.097203 0.000000 5 H 2.068855 3.034527 2.420713 1.075531 0.000000 6 C 2.973955 3.183148 3.548816 2.746853 3.167919 7 H 3.556766 4.000817 3.937697 3.167740 3.232197 8 C 2.589414 2.568179 2.979330 2.973895 3.556472 9 H 2.567873 2.103211 3.095328 3.183370 4.000769 10 H 2.979605 3.096336 2.983391 3.548535 3.936895 11 C 2.467027 2.712445 3.452205 1.500798 2.206253 12 H 2.720165 2.584594 3.782877 2.138757 3.033011 13 H 3.346405 3.723781 4.241754 2.149399 2.429145 14 C 3.225410 3.295772 4.110019 2.613997 3.202948 15 H 3.648846 3.388406 4.596205 3.294205 4.072848 16 H 4.157920 4.337035 5.001066 3.328865 3.675125 6 7 8 9 10 6 C 0.000000 7 H 1.075536 0.000000 8 C 1.315865 2.068798 0.000000 9 H 2.087119 3.034527 1.071759 0.000000 10 H 2.097155 2.420525 1.073310 1.819194 0.000000 11 C 2.613837 3.202290 3.225712 3.296761 4.110071 12 H 3.294503 4.072627 3.649959 3.390364 4.597208 13 H 3.328308 3.673783 4.157843 4.337855 5.000563 14 C 1.500771 2.206128 2.467162 2.712829 3.452243 15 H 2.138801 3.033113 2.720278 2.584813 3.783013 16 H 2.149379 2.429103 3.346458 3.724019 4.241707 11 12 13 14 15 11 C 0.000000 12 H 1.082820 0.000000 13 H 1.081616 1.753189 0.000000 14 C 1.667439 2.232398 2.256362 0.000000 15 H 2.232446 2.285667 2.906895 1.082819 0.000000 16 H 2.256338 2.906459 2.351642 1.081617 1.753207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082470 3.7052713 2.3520254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7456641137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654648531 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-09 6.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 3.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 2.26D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004659474 -0.022644721 0.001346457 2 1 0.000591730 -0.000757549 -0.000213964 3 1 0.000380897 -0.003774616 0.000357371 4 6 -0.000674956 0.002013715 -0.000985226 5 1 -0.000337354 -0.000630311 0.000113138 6 6 0.000282493 -0.002143964 -0.000914952 7 1 -0.000577939 0.000429650 0.000085845 8 6 -0.005642119 0.022460630 0.000248677 9 1 0.000202747 0.000924232 -0.000256039 10 1 -0.001296972 0.003581368 0.000183238 11 6 -0.002067568 0.013648826 0.000015821 12 1 -0.000089528 0.000322724 -0.000277176 13 1 0.000005531 0.000956768 -0.000074449 14 6 0.004075226 -0.013183903 0.000658349 15 1 0.000068504 -0.000341915 -0.000260179 16 1 0.000419833 -0.000860934 -0.000026910 ------------------------------------------------------------------- Cartesian Forces: Max 0.022644721 RMS 0.005588976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 3.19706 # 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 1.443729 -1.016686 0.299132 2 1 0 1.393928 -0.740549 1.333726 3 1 0 2.424148 -1.030000 -0.137672 4 6 0 0.364330 -1.333439 -0.382225 5 1 0 0.452044 -1.596378 -1.421403 6 6 0 -0.245968 1.340311 -0.447125 7 1 0 -0.270495 1.566784 -1.498238 8 6 0 0.857216 1.554781 0.236023 9 1 0 0.921842 1.332766 1.282751 10 1 0 1.739190 1.971504 -0.211935 11 6 0 -1.022612 -1.072729 0.136976 12 1 0 -1.106082 -1.393342 1.167993 13 1 0 -1.764329 -1.609291 -0.439501 14 6 0 -1.387871 0.528366 0.098660 15 1 0 -1.612121 0.827828 1.114923 16 1 0 -2.283189 0.663473 -0.493390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071969 0.000000 3 H 1.073404 1.819381 0.000000 4 C 1.315174 2.087123 2.096362 0.000000 5 H 2.068750 3.034852 2.420319 1.075510 0.000000 6 C 2.994563 3.192282 3.583804 2.743285 3.171842 7 H 3.583772 4.014239 3.981900 3.171715 3.245545 8 C 2.638261 2.600298 3.045655 2.994492 3.583439 9 H 2.599960 2.126992 3.139615 3.192430 4.014106 10 H 3.045943 3.140622 3.079563 3.583558 3.981124 11 C 2.472301 2.717024 3.457949 1.503711 2.208476 12 H 2.719987 2.589142 3.781442 2.137493 3.028854 13 H 3.344906 3.724732 4.239105 2.147222 2.424171 14 C 3.231924 3.297565 4.125027 2.601495 3.195375 15 H 3.661415 3.397647 4.616490 3.289207 4.070688 16 H 4.164246 4.339449 5.015317 3.318037 3.667374 6 7 8 9 10 6 C 0.000000 7 H 1.075515 0.000000 8 C 1.315182 2.068705 0.000000 9 H 2.087177 3.034853 1.071964 0.000000 10 H 2.096324 2.420168 1.073407 1.819376 0.000000 11 C 2.601367 3.194782 3.232240 3.298500 4.125124 12 H 3.289568 4.070546 3.662586 3.399604 4.617572 13 H 3.317473 3.666049 4.164154 4.340203 5.014830 14 C 1.503688 2.208376 2.472410 2.717334 3.457981 15 H 2.137523 3.028965 2.720028 2.589227 3.781512 16 H 2.147212 2.424175 3.344939 3.724896 4.239068 11 12 13 14 15 11 C 0.000000 12 H 1.082939 0.000000 13 H 1.081835 1.750417 0.000000 14 C 1.642677 2.217170 2.236273 0.000000 15 H 2.217209 2.278702 2.894641 1.082938 0.000000 16 H 2.236250 2.894177 2.331861 1.081837 1.750433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144828 3.6717697 2.3400777 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5894152306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.658011681 A.U. after 10 cycles Convg = 0.9797D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.23D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003957502 -0.020537054 0.001168372 2 1 0.000606457 -0.000882296 -0.000148431 3 1 0.000219189 -0.003483014 0.000321618 4 6 -0.000397449 0.000982835 -0.000782962 5 1 -0.000296798 -0.000529201 0.000088402 6 6 0.000082048 -0.001088855 -0.000759389 7 1 -0.000497666 0.000354360 0.000065629 8 6 -0.005357877 0.020251331 0.000174769 9 1 0.000162100 0.001046620 -0.000196456 10 1 -0.001316124 0.003246684 0.000161995 11 6 -0.000736862 0.008689156 -0.000029477 12 1 -0.000010567 0.000218440 -0.000183185 13 1 0.000055731 0.000613237 -0.000057787 14 6 0.003121517 -0.008143648 0.000375352 15 1 0.000092862 -0.000209373 -0.000171814 16 1 0.000315938 -0.000529221 -0.000026638 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537054 RMS 0.004703715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.48740 # 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 1.448380 -1.041805 0.300631 2 1 0 1.402734 -0.754408 1.332601 3 1 0 2.429068 -1.080404 -0.134207 4 6 0 0.363889 -1.332891 -0.383189 5 1 0 0.448134 -1.603822 -1.420586 6 6 0 -0.246110 1.339586 -0.448089 7 1 0 -0.277254 1.571862 -1.497746 8 6 0 0.850491 1.579472 0.236308 9 1 0 0.923734 1.348956 1.280879 10 1 0 1.721735 2.019192 -0.210804 11 6 0 -1.022988 -1.063921 0.136921 12 1 0 -1.105724 -1.390861 1.166067 13 1 0 -1.763324 -1.602029 -0.440198 14 6 0 -1.384369 0.520272 0.099013 15 1 0 -1.610618 0.825665 1.113124 16 1 0 -2.279139 0.657359 -0.493710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072213 0.000000 3 H 1.073463 1.819659 0.000000 4 C 1.314709 2.087528 2.095401 0.000000 5 H 2.068561 3.035260 2.419263 1.075497 0.000000 6 C 3.017102 3.205363 3.620974 2.741978 3.176693 7 H 3.611541 4.030478 4.027149 3.176616 3.258392 8 C 2.689368 2.637011 3.115145 3.017021 3.611170 9 H 2.636642 2.157837 3.189090 3.205441 4.030262 10 H 3.115444 3.190097 3.180201 3.620762 4.026396 11 C 2.476882 2.722053 3.462726 1.505419 2.209416 12 H 2.719240 2.593293 3.779133 2.136192 3.024996 13 H 3.343309 3.726285 4.235784 2.144929 2.419031 14 C 3.241172 3.303709 4.142325 2.592901 3.190458 15 H 3.674922 3.409559 4.637671 3.285877 4.069466 16 H 4.172833 4.345652 5.031528 3.310424 3.661975 6 7 8 9 10 6 C 0.000000 7 H 1.075501 0.000000 8 C 1.314716 2.068529 0.000000 9 H 2.087571 3.035262 1.072208 0.000000 10 H 2.095372 2.419149 1.073466 1.819654 0.000000 11 C 2.592801 3.189923 3.241501 3.304594 4.142463 12 H 3.286301 4.069397 3.676154 3.411522 4.638832 13 H 3.309848 3.660655 4.172725 4.346343 5.031053 14 C 1.505400 2.209340 2.476965 2.722290 3.462749 15 H 2.136207 3.025113 2.719207 2.593244 3.779136 16 H 2.144929 2.419080 3.343322 3.726375 4.235755 11 12 13 14 15 11 C 0.000000 12 H 1.082994 0.000000 13 H 1.082000 1.748461 0.000000 14 C 1.625331 2.206507 2.222277 0.000000 15 H 2.206540 2.273919 2.886144 1.082993 0.000000 16 H 2.222255 2.885648 2.318138 1.082001 1.748474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226767 3.6286443 2.3247012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3300482718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660902951 A.U. after 10 cycles Convg = 0.9188D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 9.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.30D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 3.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 2.15D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003327632 -0.018445542 0.000993307 2 1 0.000573272 -0.000971493 -0.000087376 3 1 0.000091945 -0.003081334 0.000278126 4 6 -0.000041354 -0.000073092 -0.000644013 5 1 -0.000237975 -0.000432601 0.000052231 6 6 -0.000057847 0.000020389 -0.000668860 7 1 -0.000402685 0.000290514 0.000033545 8 6 -0.005015604 0.018088034 0.000102236 9 1 0.000093687 0.001116034 -0.000139142 10 1 -0.001256320 0.002827505 0.000137654 11 6 0.000113796 0.005147785 -0.000021339 12 1 0.000050204 0.000133112 -0.000108487 13 1 0.000077472 0.000358391 -0.000030191 14 6 0.002349773 -0.004585755 0.000215100 15 1 0.000109236 -0.000102791 -0.000101675 16 1 0.000224767 -0.000289156 -0.000011116 ------------------------------------------------------------------- Cartesian Forces: Max 0.018445542 RMS 0.004034175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 3.77780 # 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 1.452857 -1.067662 0.302142 2 1 0 1.412022 -0.771592 1.332139 3 1 0 2.433020 -1.131011 -0.131019 4 6 0 0.363857 -1.333711 -0.384153 5 1 0 0.444645 -1.610767 -1.420207 6 6 0 -0.246480 1.340268 -0.449119 7 1 0 -0.283417 1.576646 -1.497671 8 6 0 0.843290 1.604751 0.236571 9 1 0 0.924617 1.368384 1.279511 10 1 0 1.703321 2.066626 -0.209955 11 6 0 -1.022441 -1.057998 0.136898 12 1 0 -1.104439 -1.389123 1.164793 13 1 0 -1.761959 -1.597241 -0.440460 14 6 0 -1.381287 0.515176 0.099261 15 1 0 -1.608607 0.824602 1.111938 16 1 0 -2.275843 0.653651 -0.493707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072483 0.000000 3 H 1.073481 1.820014 0.000000 4 C 1.314421 2.088130 2.094421 0.000000 5 H 2.068318 3.035694 2.417810 1.075497 0.000000 6 C 3.041424 3.222338 3.658979 2.743519 3.182652 7 H 3.639551 4.049267 4.071631 3.182619 3.270424 8 C 2.741835 2.677823 3.185398 3.041334 3.639146 9 H 2.677425 2.195411 3.242198 3.222351 4.048974 10 H 3.185708 3.243207 3.280789 3.658798 4.070896 11 C 2.480826 2.727130 3.466601 1.506431 2.209631 12 H 2.717952 2.596522 3.776158 2.134994 3.021757 13 H 3.341699 3.727996 4.232136 2.142828 2.414371 14 C 3.252523 3.313358 4.160758 2.587972 3.187859 15 H 3.689037 3.423525 4.658768 3.284390 4.069229 16 H 4.183240 4.354926 5.048758 3.305999 3.658831 6 7 8 9 10 6 C 0.000000 7 H 1.075500 0.000000 8 C 1.314427 2.068297 0.000000 9 H 2.088162 3.035698 1.072478 0.000000 10 H 2.094401 2.417730 1.073484 1.820009 0.000000 11 C 2.587897 3.187369 3.252863 3.314201 4.160932 12 H 3.284872 4.069224 3.690329 3.425503 4.660005 13 H 3.305407 3.657505 4.183114 4.355562 5.048289 14 C 1.506415 2.209577 2.480881 2.727298 3.466615 15 H 2.134994 3.021880 2.717848 2.596345 3.776095 16 H 2.142837 2.414462 3.341690 3.728015 4.232111 11 12 13 14 15 11 C 0.000000 12 H 1.083022 0.000000 13 H 1.082133 1.747135 0.000000 14 C 1.614021 2.199627 2.213259 0.000000 15 H 2.199654 2.271026 2.880760 1.083021 0.000000 16 H 2.213238 2.880232 2.309421 1.082135 1.747147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323939 3.5779281 2.3065302 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9780740973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663414872 A.U. after 10 cycles Convg = 0.8479D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 9.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.42D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 2.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002766365 -0.016444483 0.000838676 2 1 0.000507192 -0.001020773 -0.000035067 3 1 0.000014459 -0.002643556 0.000231510 4 6 0.000263335 -0.000954161 -0.000552523 5 1 -0.000179935 -0.000348172 0.000015172 6 6 -0.000167680 0.000948292 -0.000617219 7 1 -0.000313579 0.000237304 -0.000000022 8 6 -0.004650891 0.016036897 0.000045161 9 1 0.000012939 0.001134829 -0.000088361 10 1 -0.001135890 0.002397300 0.000111292 11 6 0.000592731 0.002995223 0.000008050 12 1 0.000088477 0.000084291 -0.000057643 13 1 0.000078105 0.000203099 -0.000000134 14 6 0.001845214 -0.002438350 0.000142962 15 1 0.000121426 -0.000039987 -0.000053476 16 1 0.000157731 -0.000147753 0.000011623 ------------------------------------------------------------------- Cartesian Forces: Max 0.016444483 RMS 0.003523751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 4.06834 # 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 1.457095 -1.093917 0.303640 2 1 0 1.421210 -0.791864 1.332376 3 1 0 2.436110 -1.180257 -0.128125 4 6 0 0.364239 -1.335899 -0.385146 5 1 0 0.441666 -1.617085 -1.420359 6 6 0 -0.247070 1.342357 -0.450244 7 1 0 -0.288847 1.581054 -1.498104 8 6 0 0.835703 1.630286 0.236802 9 1 0 0.924072 1.390586 1.278697 10 1 0 1.684721 2.112442 -0.209339 11 6 0 -1.021203 -1.054000 0.136932 12 1 0 -1.102386 -1.387753 1.164062 13 1 0 -1.760482 -1.594075 -0.440175 14 6 0 -1.378420 0.512117 0.099473 15 1 0 -1.606069 0.824229 1.111272 16 1 0 -2.273158 0.651478 -0.493229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072764 0.000000 3 H 1.073473 1.820421 0.000000 4 C 1.314274 2.088790 2.093546 0.000000 5 H 2.068084 3.036123 2.416298 1.075512 0.000000 6 C 3.067238 3.242806 3.696863 2.747906 3.189636 7 H 3.667433 4.070215 4.114252 3.189641 3.281431 8 C 2.794974 2.722115 3.254786 3.067140 3.666997 9 H 2.721692 2.238998 3.297672 3.242762 4.069853 10 H 3.255104 3.298684 3.378321 3.696706 4.113530 11 C 2.484220 2.731883 3.469757 1.507144 2.209572 12 H 2.716176 2.598452 3.772765 2.133946 3.019258 13 H 3.340094 3.729429 4.228476 2.141057 2.410549 14 C 3.265146 3.325409 4.179303 2.585900 3.186864 15 H 3.703313 3.438759 4.679026 3.284438 4.069691 16 H 4.194781 4.366282 5.066138 3.304120 3.657351 6 7 8 9 10 6 C 0.000000 7 H 1.075514 0.000000 8 C 1.314280 2.068075 0.000000 9 H 2.088813 3.036129 1.072759 0.000000 10 H 2.093534 2.416249 1.073475 1.820416 0.000000 11 C 2.585843 3.186408 3.265496 3.326218 4.179508 12 H 3.284974 4.069741 3.704668 3.440762 4.680338 13 H 3.303506 3.656005 4.194637 4.366870 5.065667 14 C 1.507130 2.209536 2.484251 2.731986 3.469761 15 H 2.133933 3.019388 2.716004 2.598155 3.772640 16 H 2.141073 2.410680 3.340063 3.729381 4.228453 11 12 13 14 15 11 C 0.000000 12 H 1.083041 0.000000 13 H 1.082251 1.746206 0.000000 14 C 1.606776 2.195234 2.207541 0.000000 15 H 2.195256 2.269217 2.877329 1.083040 0.000000 16 H 2.207520 2.876766 2.303944 1.082253 1.746216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434697 3.5221998 2.2864799 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5595956523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665613869 A.U. after 10 cycles Convg = 0.7760D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-07 8.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.50D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.94D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002262681 -0.014582365 0.000708723 2 1 0.000426987 -0.001032589 0.000005452 3 1 -0.000023543 -0.002229158 0.000187288 4 6 0.000463278 -0.001549497 -0.000491319 5 1 -0.000132895 -0.000274908 -0.000015389 6 6 -0.000247527 0.001572669 -0.000581896 7 1 -0.000239217 0.000189780 -0.000027525 8 6 -0.004294787 0.014136974 0.000005729 9 1 -0.000064281 0.001113182 -0.000047494 10 1 -0.000989965 0.002005436 0.000085854 11 6 0.000850546 0.001816716 0.000040038 12 1 0.000109677 0.000064401 -0.000025943 13 1 0.000069589 0.000121410 0.000025788 14 6 0.001564014 -0.001263737 0.000119890 15 1 0.000131033 -0.000011536 -0.000022906 16 1 0.000114410 -0.000076776 0.000033711 ------------------------------------------------------------------- Cartesian Forces: Max 0.014582365 RMS 0.003106279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.35899 # 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 1.461044 -1.120377 0.305115 2 1 0 1.429904 -0.814921 1.333291 3 1 0 2.438495 -1.227454 -0.125502 4 6 0 0.364962 -1.339242 -0.386196 5 1 0 0.439148 -1.622648 -1.421068 6 6 0 -0.247855 1.345631 -0.451480 7 1 0 -0.293531 1.584947 -1.499062 8 6 0 0.827766 1.655879 0.237002 9 1 0 0.921876 1.415121 1.278438 10 1 0 1.666378 2.156090 -0.208902 11 6 0 -1.019421 -1.051137 0.137034 12 1 0 -1.099689 -1.386426 1.163755 13 1 0 -1.759016 -1.591796 -0.439325 14 6 0 -1.375555 0.510320 0.099699 15 1 0 -1.602973 0.824189 1.111026 16 1 0 -2.270873 0.650127 -0.492221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073042 0.000000 3 H 1.073456 1.820856 0.000000 4 C 1.314233 2.089414 2.092845 0.000000 5 H 2.067911 3.036530 2.414966 1.075538 0.000000 6 C 3.094183 3.266231 3.734100 2.754696 3.197304 7 H 3.694911 4.092899 4.154544 3.197337 3.291134 8 C 2.848382 2.769345 3.322569 3.094078 3.694450 9 H 2.768901 2.287835 3.354755 3.266141 4.092481 10 H 3.322893 3.355770 3.471526 3.733961 4.153830 11 C 2.487116 2.736059 3.472347 1.507743 2.209463 12 H 2.713927 2.598885 3.769112 2.133021 3.017471 13 H 3.338445 3.730271 4.224966 2.139601 2.407633 14 C 3.278363 3.338954 4.197327 2.585803 3.186759 15 H 3.717396 3.454625 4.698054 3.285557 4.070476 16 H 4.206855 4.378882 5.083104 3.304006 3.656839 6 7 8 9 10 6 C 0.000000 7 H 1.075540 0.000000 8 C 1.314238 2.067911 0.000000 9 H 2.089429 3.036537 1.073038 0.000000 10 H 2.092839 2.414945 1.073457 1.820851 0.000000 11 C 2.585761 3.186325 3.278724 3.339740 4.197558 12 H 3.286144 4.070570 3.718814 3.456666 4.699440 13 H 3.303367 3.655460 4.206692 4.379434 5.082625 14 C 1.507730 2.209443 2.487124 2.736107 3.472341 15 H 2.132996 3.017607 2.713692 2.598478 3.768930 16 H 2.139623 2.407800 3.338393 3.730160 4.224942 11 12 13 14 15 11 C 0.000000 12 H 1.083060 0.000000 13 H 1.082360 1.745496 0.000000 14 C 1.601991 2.192250 2.203743 0.000000 15 H 2.192269 2.267795 2.874878 1.083058 0.000000 16 H 2.203723 2.874278 2.300221 1.082363 1.745505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559809 3.4636679 2.2653923 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1022462935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667545069 A.U. after 10 cycles Convg = 0.7047D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.69D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 6.48D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.82D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001813917 -0.012883193 0.000600603 2 1 0.000346956 -0.001015467 0.000034075 3 1 -0.000039477 -0.001867183 0.000148860 4 6 0.000567661 -0.001851283 -0.000450198 5 1 -0.000097672 -0.000207811 -0.000037925 6 6 -0.000285788 0.001890820 -0.000552596 7 1 -0.000178220 0.000143176 -0.000047183 8 6 -0.003960123 0.012408576 -0.000019958 9 1 -0.000128781 0.001064934 -0.000017209 10 1 -0.000846908 0.001670677 0.000063641 11 6 0.000987169 0.001191596 0.000070342 12 1 0.000120999 0.000058977 -0.000006522 13 1 0.000059917 0.000081329 0.000045190 14 6 0.001413967 -0.000640122 0.000121469 15 1 0.000138233 -0.000000967 -0.000003831 16 1 0.000088150 -0.000044058 0.000051242 ------------------------------------------------------------------- Cartesian Forces: Max 0.012883193 RMS 0.002744380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 4.64969 # 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 1.464661 -1.146943 0.306567 2 1 0 1.437892 -0.840505 1.334853 3 1 0 2.440304 -1.272471 -0.123122 4 6 0 0.365940 -1.343425 -0.387329 5 1 0 0.437013 -1.627231 -1.422345 6 6 0 -0.248775 1.349765 -0.452837 7 1 0 -0.297442 1.588090 -1.500544 8 6 0 0.819488 1.681423 0.237174 9 1 0 0.917949 1.441662 1.278713 10 1 0 1.648462 2.197510 -0.208614 11 6 0 -1.017177 -1.048913 0.137217 12 1 0 -1.096404 -1.384965 1.163790 13 1 0 -1.757584 -1.589954 -0.437935 14 6 0 -1.372554 0.509302 0.099977 15 1 0 -1.599291 0.824298 1.111128 16 1 0 -2.268815 0.649181 -0.490686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073309 0.000000 3 H 1.073438 1.821295 0.000000 4 C 1.314263 2.089957 2.092325 0.000000 5 H 2.067819 3.036912 2.413920 1.075572 0.000000 6 C 3.121876 3.292106 3.770408 2.763229 3.205114 7 H 3.721702 4.116908 4.192296 3.205168 3.299065 8 C 2.901848 2.819121 3.388561 3.121765 3.721221 9 H 2.818659 2.341320 3.413096 3.291978 4.116445 10 H 3.388888 3.414113 3.560209 3.770281 4.191586 11 C 2.489541 2.739549 3.474469 1.508277 2.209379 12 H 2.711188 2.597759 3.765249 2.132170 3.016315 13 H 3.336677 3.730351 4.221631 2.138386 2.405558 14 C 3.291750 3.353432 4.214543 2.586972 3.186969 15 H 3.731074 3.470749 4.715733 3.287328 4.071242 16 H 4.219067 4.392202 5.099378 3.305011 3.656713 6 7 8 9 10 6 C 0.000000 7 H 1.075573 0.000000 8 C 1.314268 2.067827 0.000000 9 H 2.089965 3.036921 1.073305 0.000000 10 H 2.092325 2.413922 1.073439 1.821291 0.000000 11 C 2.586940 3.186544 3.292122 3.354205 4.214795 12 H 3.287964 4.071372 3.732559 3.472844 4.717193 13 H 3.304341 3.655286 4.218884 4.392727 5.098885 14 C 1.508264 2.209371 2.489527 2.739547 3.474452 15 H 2.132134 3.016458 2.710896 2.597252 3.765014 16 H 2.138414 2.405759 3.336604 3.730183 4.221605 11 12 13 14 15 11 C 0.000000 12 H 1.083079 0.000000 13 H 1.082464 1.744909 0.000000 14 C 1.598660 2.190024 2.201016 0.000000 15 H 2.190040 2.266387 2.872849 1.083078 0.000000 16 H 2.200996 2.872210 2.297360 1.082466 1.744917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700476 3.4039477 2.2439070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6278729935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669242400 A.U. after 10 cycles Convg = 0.5734D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.38D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.76D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422400 -0.011355298 0.000509731 2 1 0.000274631 -0.000980095 0.000052560 3 1 -0.000045260 -0.001562779 0.000116655 4 6 0.000607653 -0.001911067 -0.000423134 5 1 -0.000071140 -0.000142460 -0.000053888 6 6 -0.000276789 0.001962825 -0.000526064 7 1 -0.000125869 0.000094797 -0.000060271 8 6 -0.003648412 0.010859985 -0.000036883 9 1 -0.000178410 0.001003039 0.000003673 10 1 -0.000719729 0.001392512 0.000044995 11 6 0.001048783 0.000847071 0.000100305 12 1 0.000126965 0.000057920 0.000005677 13 1 0.000052014 0.000060798 0.000058518 14 6 0.001318452 -0.000301823 0.000136192 15 1 0.000142693 0.000003012 0.000008295 16 1 0.000072019 -0.000028438 0.000063639 ------------------------------------------------------------------- Cartesian Forces: Max 0.011355298 RMS 0.002422420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 4.94043 # 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 1.467924 -1.173570 0.307999 2 1 0 1.445078 -0.868464 1.337035 3 1 0 2.441623 -1.315407 -0.120980 4 6 0 0.367102 -1.348096 -0.388574 5 1 0 0.435211 -1.630488 -1.424215 6 6 0 -0.249741 1.354411 -0.454328 7 1 0 -0.300476 1.590147 -1.502561 8 6 0 0.810866 1.706868 0.237322 9 1 0 0.912272 1.470031 1.279505 10 1 0 1.631010 2.236830 -0.208477 11 6 0 -1.014541 -1.047053 0.137502 12 1 0 -1.092545 -1.383319 1.164120 13 1 0 -1.756170 -1.588329 -0.436039 14 6 0 -1.369358 0.508787 0.100342 15 1 0 -1.595011 0.824498 1.111532 16 1 0 -2.266875 0.648450 -0.488646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 H 1.073420 1.821722 0.000000 4 C 1.314337 2.090408 2.091964 0.000000 5 H 2.067809 3.037271 2.413169 1.075609 0.000000 6 C 3.149953 3.320025 3.805587 2.772790 3.212392 7 H 3.747465 4.141864 4.227306 3.212460 3.304522 8 C 2.955274 2.871225 3.452810 3.149838 3.746968 9 H 2.870749 2.399115 3.472598 3.319870 4.141365 10 H 3.453139 3.473619 3.644603 3.805468 4.226595 11 C 2.491527 2.742352 3.476190 1.508748 2.209329 12 H 2.707939 2.595092 3.761175 2.131354 3.015726 13 H 3.334726 3.729609 4.218437 2.137346 2.404250 14 C 3.305089 3.368573 4.230868 2.588889 3.187042 15 H 3.744264 3.486992 4.732092 3.289433 4.071704 16 H 4.231208 4.405989 5.114867 3.306667 3.656517 6 7 8 9 10 6 C 0.000000 7 H 1.075611 0.000000 8 C 1.314341 2.067825 0.000000 9 H 2.090411 3.037281 1.073555 0.000000 10 H 2.091968 2.413191 1.073421 1.821718 0.000000 11 C 2.588863 3.186616 3.305474 3.369345 4.231138 12 H 3.290115 4.071862 3.745822 3.489156 4.733630 13 H 3.305962 3.655027 4.231006 4.406500 5.114354 14 C 1.508735 2.209331 2.491494 2.742308 3.476163 15 H 2.131308 3.015878 2.707594 2.594493 3.760893 16 H 2.137379 2.404484 3.334632 3.729387 4.218407 11 12 13 14 15 11 C 0.000000 12 H 1.083098 0.000000 13 H 1.082563 1.744401 0.000000 14 C 1.596219 2.188222 2.198914 0.000000 15 H 2.188238 2.264883 2.871008 1.083097 0.000000 16 H 2.198894 2.870326 2.294944 1.082566 1.744410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5857035 3.3441667 2.2224716 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1515090122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670734141 A.U. after 10 cycles Convg = 0.5439D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 8.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 6.19D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-15 1.70D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001087981 -0.009997026 0.000431613 2 1 0.000212449 -0.000936100 0.000062874 3 1 -0.000046405 -0.001309688 0.000089402 4 6 0.000611622 -0.001797303 -0.000404667 5 1 -0.000050100 -0.000076668 -0.000064776 6 6 -0.000224724 0.001862777 -0.000500290 7 1 -0.000078335 0.000043981 -0.000068217 8 6 -0.003359051 0.009489425 -0.000049463 9 1 -0.000215149 0.000937305 0.000016651 10 1 -0.000610693 0.001162855 0.000028996 11 6 0.001056511 0.000640956 0.000130989 12 1 0.000129487 0.000056696 0.000013595 13 1 0.000046125 0.000048451 0.000067014 14 6 0.001234843 -0.000111593 0.000158469 15 1 0.000144142 0.000005446 0.000016185 16 1 0.000061297 -0.000019514 0.000071625 ------------------------------------------------------------------- Cartesian Forces: Max 0.009997026 RMS 0.002134428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 5.23117 # 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 1.470818 -1.200239 0.309408 2 1 0 1.451428 -0.898773 1.339826 3 1 0 2.442513 -1.356388 -0.119103 4 6 0 0.368401 -1.352909 -0.389958 5 1 0 0.433727 -1.631963 -1.426723 6 6 0 -0.250647 1.359239 -0.455961 7 1 0 -0.302449 1.590703 -1.505135 8 6 0 0.801897 1.732192 0.237446 9 1 0 0.904826 1.500189 1.280802 10 1 0 1.614022 2.274189 -0.208522 11 6 0 -1.011577 -1.045413 0.137914 12 1 0 -1.088119 -1.381505 1.164718 13 1 0 -1.754745 -1.586840 -0.433672 14 6 0 -1.365964 0.508618 0.100825 15 1 0 -1.590142 0.824800 1.112217 16 1 0 -2.264992 0.647871 -0.486128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073787 0.000000 3 H 1.073404 1.822124 0.000000 4 C 1.314436 2.090775 2.091725 0.000000 5 H 2.067872 3.037611 2.412682 1.075649 0.000000 6 C 3.178074 3.349706 3.839428 2.782682 3.218390 7 H 3.771789 4.167419 4.259254 3.218464 3.306611 8 C 3.008618 2.925595 3.515405 3.177955 3.771279 9 H 2.925108 2.461153 3.533305 3.349531 4.166893 10 H 3.515737 3.534333 3.724981 3.839314 4.258537 11 C 2.493123 2.744538 3.477571 1.509153 2.209306 12 H 2.704176 2.590944 3.756885 2.130560 3.015678 13 H 3.332549 3.728039 4.215333 2.136442 2.403663 14 C 3.318287 3.384312 4.246306 2.591172 3.186593 15 H 3.756961 3.503378 4.747213 3.291631 4.071602 16 H 4.243190 4.420180 5.129558 3.308644 3.655878 6 7 8 9 10 6 C 0.000000 7 H 1.075651 0.000000 8 C 1.314441 2.067894 0.000000 9 H 2.090773 3.037623 1.073784 0.000000 10 H 2.091734 2.412721 1.073404 1.822120 0.000000 11 C 2.591149 3.186154 3.318687 3.385097 4.246593 12 H 3.292361 4.071782 3.758603 3.505633 4.748837 13 H 3.307898 3.654309 4.242969 4.420688 5.129018 14 C 1.509139 2.209316 2.493074 2.744457 3.477536 15 H 2.130506 3.015840 2.703781 2.590259 3.756561 16 H 2.136479 2.403930 3.332434 3.727765 4.215297 11 12 13 14 15 11 C 0.000000 12 H 1.083117 0.000000 13 H 1.082659 1.743961 0.000000 14 C 1.594358 2.186694 2.197222 0.000000 15 H 2.186710 2.263308 2.869298 1.083115 0.000000 16 H 2.197200 2.868569 2.292823 1.082662 1.743970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6028829 3.2851292 2.2014009 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6831568366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672045367 A.U. after 10 cycles Convg = 0.4310D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 5.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805920 -0.008800514 0.000362581 2 1 0.000160088 -0.000890502 0.000066214 3 1 -0.000044898 -0.001098998 0.000065615 4 6 0.000598564 -0.001572931 -0.000389758 5 1 -0.000032344 -0.000010325 -0.000070990 6 6 -0.000139861 0.001655752 -0.000473290 7 1 -0.000033584 -0.000008448 -0.000071442 8 6 -0.003092864 0.008287574 -0.000060970 9 1 -0.000242325 0.000873970 0.000022603 10 1 -0.000517719 0.000972739 0.000014580 11 6 0.001024790 0.000506349 0.000162045 12 1 0.000129280 0.000054018 0.000018805 13 1 0.000041757 0.000039485 0.000071787 14 6 0.001147102 -0.000002924 0.000184781 15 1 0.000142644 0.000007877 0.000021342 16 1 0.000053449 -0.000013123 0.000076096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800514 RMS 0.001877947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 5.52192 # 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 1.473336 -1.226934 0.310788 2 1 0 1.456925 -0.931505 1.343221 3 1 0 2.443018 -1.395481 -0.117546 4 6 0 0.369806 -1.357539 -0.391496 5 1 0 0.432579 -1.631130 -1.429920 6 6 0 -0.251377 1.363939 -0.457741 7 1 0 -0.303119 1.589290 -1.508292 8 6 0 0.792580 1.757377 0.237537 9 1 0 0.895566 1.532193 1.282594 10 1 0 1.597509 2.309667 -0.208812 11 6 0 -1.008356 -1.043915 0.138481 12 1 0 -1.083145 -1.379570 1.165574 13 1 0 -1.753284 -1.585467 -0.430868 14 6 0 -1.362399 0.508695 0.101462 15 1 0 -1.584719 0.825236 1.113169 16 1 0 -2.263134 0.647437 -0.483164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073996 0.000000 3 H 1.073388 1.822496 0.000000 4 C 1.314549 2.091071 2.091578 0.000000 5 H 2.067997 3.037939 2.412411 1.075693 0.000000 6 C 3.205916 3.380950 3.871679 2.792257 3.222323 7 H 3.794201 4.193243 4.287692 3.222400 3.304315 8 C 3.061848 2.982278 3.576387 3.205795 3.793678 9 H 2.981780 2.527570 3.595313 3.380762 4.192696 10 H 3.576724 3.596355 3.801492 3.871567 4.286963 11 C 2.494390 2.746206 3.478669 1.509493 2.209298 12 H 2.699917 2.585398 3.752396 2.129794 3.016171 13 H 3.330116 3.725655 4.212270 2.135653 2.403785 14 C 3.331308 3.400695 4.260874 2.593525 3.185267 15 H 3.769206 3.520037 4.761188 3.293735 4.070690 16 H 4.254978 4.434815 5.143449 3.310696 3.654461 6 7 8 9 10 6 C 0.000000 7 H 1.075694 0.000000 8 C 1.314553 2.068025 0.000000 9 H 2.091065 3.037952 1.073992 0.000000 10 H 2.091590 2.412463 1.073388 1.822493 0.000000 11 C 2.593503 3.184806 3.331729 3.401507 4.261180 12 H 3.294516 4.070888 3.770946 3.522408 4.762910 13 H 3.309901 3.652794 4.254738 4.435332 5.142878 14 C 1.509477 2.209314 2.494325 2.746093 3.478624 15 H 2.129732 3.016345 2.699475 2.584629 3.752032 16 H 2.135694 2.404087 3.329980 3.725330 4.212226 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 H 1.082753 1.743590 0.000000 14 C 1.592894 2.185374 2.195833 0.000000 15 H 2.185391 2.261746 2.867744 1.083132 0.000000 16 H 2.195810 2.866962 2.290970 1.082757 1.743599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6214610 3.2274465 2.1809329 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2299064272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673199140 A.U. after 9 cycles Convg = 0.8927D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-10 5.64D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-15 1.55D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568886 -0.007754823 0.000300152 2 1 0.000116117 -0.000847513 0.000062745 3 1 -0.000041467 -0.000922970 0.000044441 4 6 0.000579746 -0.001288358 -0.000374834 5 1 -0.000016533 0.000055285 -0.000071850 6 6 -0.000033990 0.001392144 -0.000443854 7 1 0.000009018 -0.000060741 -0.000069345 8 6 -0.002851677 0.007241274 -0.000073327 9 1 -0.000263036 0.000816223 0.000021524 10 1 -0.000438100 0.000814825 0.000001235 11 6 0.000966527 0.000412230 0.000192331 12 1 0.000126822 0.000049919 0.000022155 13 1 0.000038436 0.000032156 0.000073705 14 6 0.001053350 0.000057688 0.000212472 15 1 0.000138621 0.000010521 0.000024611 16 1 0.000047283 -0.000007863 0.000077840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754823 RMS 0.001651714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.81266 # 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 1.475470 -1.253630 0.312121 2 1 0 1.461547 -0.966777 1.347203 3 1 0 2.443177 -1.432678 -0.116381 4 6 0 0.371298 -1.361687 -0.393197 5 1 0 0.431809 -1.627454 -1.433835 6 6 0 -0.251820 1.368236 -0.459659 7 1 0 -0.302216 1.585446 -1.512039 8 6 0 0.782920 1.782396 0.237579 9 1 0 0.884421 1.566137 1.284858 10 1 0 1.581508 2.343272 -0.209417 11 6 0 -1.004948 -1.042512 0.139229 12 1 0 -1.077659 -1.377577 1.166678 13 1 0 -1.751764 -1.584216 -0.427673 14 6 0 -1.358706 0.508947 0.102283 15 1 0 -1.578794 0.825844 1.114379 16 1 0 -2.261284 0.647164 -0.479793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074184 0.000000 3 H 1.073373 1.822838 0.000000 4 C 1.314666 2.091312 2.091494 0.000000 5 H 2.068172 3.038260 2.412307 1.075742 0.000000 6 C 3.233165 3.413599 3.902046 2.800923 3.223434 7 H 3.814194 4.219000 4.312089 3.223510 3.296609 8 C 3.114905 3.041341 3.635718 3.233043 3.813657 9 H 3.040829 2.598579 3.658700 3.413403 4.218433 10 H 3.636062 3.659764 3.874136 3.901936 4.311342 11 C 2.495383 2.747460 3.479530 1.509770 2.209289 12 H 2.695199 2.578549 3.747741 2.129070 3.017217 13 H 3.327405 3.722470 4.209204 2.134972 2.404626 14 C 3.344139 3.417808 4.274580 2.595705 3.182736 15 H 3.781053 3.537142 4.774091 3.295594 4.068734 16 H 4.266553 4.449965 5.156526 3.312623 3.651963 6 7 8 9 10 6 C 0.000000 7 H 1.075743 0.000000 8 C 1.314670 2.068205 0.000000 9 H 2.091303 3.038275 1.074181 0.000000 10 H 2.091509 2.412372 1.073373 1.822835 0.000000 11 C 2.595684 3.182245 3.344586 3.418660 4.274908 12 H 3.296432 4.068948 3.782910 3.539658 4.775931 13 H 3.311771 3.650178 4.266294 4.450501 5.155919 14 C 1.509752 2.209311 2.495304 2.747318 3.479477 15 H 2.129001 3.017402 2.694710 2.577697 3.747336 16 H 2.135017 2.404964 3.327245 3.722092 4.209149 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082846 1.743293 0.000000 14 C 1.591708 2.184238 2.194693 0.000000 15 H 2.184256 2.260295 2.866398 1.083145 0.000000 16 H 2.194669 2.865555 2.289407 1.082850 1.743303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6412972 3.1716153 2.1612636 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7973776047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674217115 A.U. after 9 cycles Convg = 0.8938D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 7.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 5.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369427 -0.006848136 0.000242964 2 1 0.000078940 -0.000809071 0.000051878 3 1 -0.000036632 -0.000775804 0.000025789 4 6 0.000561623 -0.000981781 -0.000358021 5 1 -0.000001942 0.000118134 -0.000066034 6 6 0.000082062 0.001109200 -0.000411850 7 1 0.000049228 -0.000110710 -0.000060715 8 6 -0.002637040 0.006336575 -0.000087306 9 1 -0.000279537 0.000765100 0.000012767 10 1 -0.000369787 0.000683645 -0.000010881 11 6 0.000893099 0.000343440 0.000220459 12 1 0.000122627 0.000044823 0.000024131 13 1 0.000035807 0.000025906 0.000073448 14 6 0.000957199 0.000088789 0.000239373 15 1 0.000132697 0.000013243 0.000026489 16 1 0.000042229 -0.000003353 0.000077511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848136 RMS 0.001454800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 6.10337 # 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 1.477211 -1.280274 0.313384 2 1 0 1.465257 -1.004675 1.351718 3 1 0 2.443025 -1.467922 -0.115675 4 6 0 0.372868 -1.365094 -0.395050 5 1 0 0.431478 -1.620469 -1.438453 6 6 0 -0.251873 1.371891 -0.461694 7 1 0 -0.299487 1.578779 -1.516338 8 6 0 0.772933 1.807198 0.237548 9 1 0 0.871323 1.602079 1.287536 10 1 0 1.566076 2.374966 -0.210404 11 6 0 -1.001419 -1.041177 0.140180 12 1 0 -1.071715 -1.375589 1.168019 13 1 0 -1.750165 -1.583099 -0.424139 14 6 0 -1.354932 0.509320 0.103312 15 1 0 -1.572440 0.826658 1.115839 16 1 0 -2.259428 0.647069 -0.476065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.073358 1.823148 0.000000 4 C 1.314780 2.091510 2.091452 0.000000 5 H 2.068386 3.038578 2.412329 1.075798 0.000000 6 C 3.259518 3.447472 3.930234 2.808172 3.221062 7 H 3.831282 4.244326 4.331930 3.221139 3.282615 8 C 3.167687 3.102792 3.693289 3.259396 3.830727 9 H 3.102262 2.674330 3.723460 3.447270 4.243736 10 H 3.693647 3.724562 3.942817 3.930126 4.331156 11 C 2.496152 2.748390 3.480196 1.509986 2.209266 12 H 2.690077 2.570516 3.742966 2.128407 3.018817 13 H 3.324395 3.718492 4.206098 2.134395 2.406200 14 C 3.356756 3.435719 4.287414 2.597515 3.178727 15 H 3.792555 3.554859 4.785988 3.297087 4.065529 16 H 4.277891 4.465683 5.168765 3.314263 3.648136 6 7 8 9 10 6 C 0.000000 7 H 1.075799 0.000000 8 C 1.314784 2.068423 0.000000 9 H 2.091498 3.038594 1.074351 0.000000 10 H 2.091470 2.412406 1.073358 1.823146 0.000000 11 C 2.597493 3.178197 3.357238 3.436625 4.287771 12 H 3.297992 4.065760 3.794553 3.557554 4.787970 13 H 3.313345 3.646209 4.277612 4.466250 5.168115 14 C 1.509967 2.209293 2.496059 2.748221 3.480135 15 H 2.128330 3.019015 2.689540 2.569579 3.742521 16 H 2.134444 2.406579 3.324207 3.718056 4.206030 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 1.082939 1.743079 0.000000 14 C 1.590715 2.183276 2.193771 0.000000 15 H 2.183296 2.259057 2.865318 1.083154 0.000000 16 H 2.193745 2.864405 2.288163 1.082943 1.743090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6622630 3.1180488 2.1425572 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3903450634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675119668 A.U. after 10 cycles Convg = 0.5162D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-05 8.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 4.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201583 -0.006068631 0.000190405 2 1 0.000047262 -0.000775321 0.000032912 3 1 -0.000031060 -0.000653409 0.000010085 4 6 0.000547620 -0.000681455 -0.000338563 5 1 0.000011719 0.000175791 -0.000052200 6 6 0.000199059 0.000833864 -0.000377776 7 1 0.000086237 -0.000155991 -0.000044341 8 6 -0.002449160 0.005560196 -0.000102950 9 1 -0.000293038 0.000720147 -0.000004344 10 1 -0.000311605 0.000575231 -0.000021172 11 6 0.000813590 0.000292026 0.000244891 12 1 0.000117221 0.000039187 0.000025031 13 1 0.000033676 0.000020594 0.000071562 14 6 0.000863324 0.000101429 0.000263521 15 1 0.000125525 0.000015869 0.000027292 16 1 0.000038046 0.000000471 0.000075645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068631 RMS 0.001286129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 6.39408 # 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 1.478551 -1.306795 0.314541 2 1 0 1.468011 -1.045189 1.356661 3 1 0 2.442598 -1.501159 -0.115470 4 6 0 0.374511 -1.367561 -0.397029 5 1 0 0.431655 -1.609869 -1.443690 6 6 0 -0.251454 1.374727 -0.463812 7 1 0 -0.294743 1.569052 -1.521093 8 6 0 0.762641 1.831713 0.237413 9 1 0 0.856243 1.639983 1.290520 10 1 0 1.551269 2.404717 -0.211815 11 6 0 -0.997831 -1.039891 0.141345 12 1 0 -1.065393 -1.373671 1.169578 13 1 0 -1.748466 -1.582123 -0.420339 14 6 0 -1.351123 0.509772 0.104566 15 1 0 -1.565750 0.827697 1.117528 16 1 0 -2.257552 0.647167 -0.472044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074506 0.000000 3 H 1.073346 1.823430 0.000000 4 C 1.314887 2.091673 2.091436 0.000000 5 H 2.068628 3.038892 2.412442 1.075862 0.000000 6 C 3.284709 3.482337 3.956005 2.813616 3.214749 7 H 3.845078 4.268843 4.346838 3.214828 3.261776 8 C 3.220048 3.166516 3.748975 3.284587 3.844495 9 H 3.165960 2.754774 3.789472 3.482127 4.268221 10 H 3.749355 3.790632 4.007444 3.955899 4.346026 11 C 2.496738 2.749072 3.480700 1.510145 2.209217 12 H 2.684625 2.561452 3.738128 2.127820 3.020946 13 H 3.321068 3.713725 4.202918 2.133920 2.408516 14 C 3.369134 3.454441 4.299369 2.598806 3.173054 15 H 3.803763 3.573317 4.796947 3.298129 4.060935 16 H 4.288956 4.481969 5.180140 3.315495 3.642820 6 7 8 9 10 6 C 0.000000 7 H 1.075862 0.000000 8 C 1.314892 2.068670 0.000000 9 H 2.091658 3.038909 1.074503 0.000000 10 H 2.091456 2.412531 1.073346 1.823427 0.000000 11 C 2.598783 3.172478 3.369659 3.455419 4.299762 12 H 3.299114 4.061186 3.805933 3.576230 4.799102 13 H 3.314498 3.640725 4.288656 4.482579 5.179442 14 C 1.510123 2.209249 2.496633 2.748878 3.480631 15 H 2.127734 3.021157 2.684037 2.560427 3.737639 16 H 2.133973 2.408940 3.320850 3.713224 4.202834 11 12 13 14 15 11 C 0.000000 12 H 1.083161 0.000000 13 H 1.083032 1.742951 0.000000 14 C 1.589851 2.182488 2.193042 0.000000 15 H 2.182510 2.258116 2.864551 1.083159 0.000000 16 H 2.193013 2.863556 2.287263 1.083037 1.742963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6842634 3.0670608 2.1249328 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0126327864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675925707 A.U. after 10 cycles Convg = 0.4943D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 8.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 4.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061233 -0.005404235 0.000142141 2 1 0.000020241 -0.000745329 0.000005883 3 1 -0.000025559 -0.000552530 -0.000002194 4 6 0.000539091 -0.000407866 -0.000315932 5 1 0.000024434 0.000225871 -0.000029860 6 6 0.000309270 0.000585179 -0.000341996 7 1 0.000118984 -0.000194426 -0.000019864 8 6 -0.002286481 0.004899447 -0.000120031 9 1 -0.000303880 0.000680166 -0.000029701 10 1 -0.000262870 0.000486319 -0.000029028 11 6 0.000734737 0.000253152 0.000264119 12 1 0.000110996 0.000033424 0.000025047 13 1 0.000031921 0.000016217 0.000068427 14 6 0.000775645 0.000102831 0.000283146 15 1 0.000117621 0.000018204 0.000027227 16 1 0.000034616 0.000003575 0.000072617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404235 RMS 0.001144052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 6.68477 # 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 1.479489 -1.333114 0.315557 2 1 0 1.469780 -1.088168 1.361862 3 1 0 2.441933 -1.532386 -0.115774 4 6 0 0.376231 -1.368973 -0.399087 5 1 0 0.432402 -1.595583 -1.449382 6 6 0 -0.250511 1.376644 -0.465959 7 1 0 -0.287903 1.556238 -1.526137 8 6 0 0.752081 1.855867 0.237138 9 1 0 0.839223 1.679691 1.293646 10 1 0 1.537118 2.432538 -0.213661 11 6 0 -0.994235 -1.038640 0.142721 12 1 0 -1.058792 -1.371881 1.171323 13 1 0 -1.746649 -1.581286 -0.416359 14 6 0 -1.347319 0.510266 0.106042 15 1 0 -1.558834 0.828966 1.119417 16 1 0 -2.255638 0.647461 -0.467813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073337 1.823683 0.000000 4 C 1.314983 2.091804 2.091433 0.000000 5 H 2.068887 3.039197 2.412616 1.075931 0.000000 6 C 3.308543 3.517902 3.979238 2.817036 3.204314 7 H 3.855369 4.292187 4.356687 3.204399 3.233993 8 C 3.271830 3.232249 3.802683 3.308419 3.854744 9 H 3.231654 2.839594 3.856498 3.517678 4.291518 10 H 3.803095 3.857743 4.068033 3.979137 4.355820 11 C 2.497179 2.749569 3.481071 1.510250 2.209133 12 H 2.678938 2.551563 3.733290 2.127319 3.023540 13 H 3.317418 3.708187 4.199638 2.133541 2.411556 14 C 3.381242 3.473921 4.310459 2.599485 3.165652 15 H 3.814733 3.592587 4.807058 3.298676 4.054896 16 H 4.299712 4.498762 5.190648 3.316242 3.635970 6 7 8 9 10 6 C 0.000000 7 H 1.075932 0.000000 8 C 1.314988 2.068933 0.000000 9 H 2.091786 3.039215 1.074635 0.000000 10 H 2.091456 2.412716 1.073337 1.823680 0.000000 11 C 2.599464 3.165025 3.381820 3.474985 4.310897 12 H 3.299757 4.055174 3.817108 3.595763 4.809421 13 H 3.315153 3.633676 4.299387 4.499425 5.189894 14 C 1.510226 2.209169 2.497060 2.749350 3.480994 15 H 2.127223 3.023763 2.678296 2.550444 3.732755 16 H 2.133598 2.412033 3.317163 3.707614 4.199534 11 12 13 14 15 11 C 0.000000 12 H 1.083162 0.000000 13 H 1.083126 1.742909 0.000000 14 C 1.589064 2.181868 2.192478 0.000000 15 H 2.181893 2.257534 2.864122 1.083160 0.000000 16 H 2.192447 2.863031 2.286707 1.083131 1.742922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7072471 3.0188324 2.1084436 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6666589862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676652044 A.U. after 10 cycles Convg = 0.3854D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-10 4.45D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-15 1.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054397 -0.004842159 0.000097871 2 1 -0.000002558 -0.000717359 -0.000027923 3 1 -0.000020832 -0.000470467 -0.000010844 4 6 0.000535898 -0.000174549 -0.000289486 5 1 0.000035988 0.000266103 0.000000048 6 6 0.000406635 0.000375301 -0.000304441 7 1 0.000146297 -0.000224111 0.000011650 8 6 -0.002145920 0.004341582 -0.000138264 9 1 -0.000311701 0.000643469 -0.000061908 10 1 -0.000223039 0.000414174 -0.000034132 11 6 0.000661015 0.000223582 0.000276898 12 1 0.000104193 0.000027814 0.000024326 13 1 0.000030479 0.000012773 0.000064262 14 6 0.000696755 0.000097797 0.000296840 15 1 0.000109311 0.000020106 0.000026458 16 1 0.000031874 0.000005943 0.000068647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004842159 RMS 0.001026061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.97547 # 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 1.480038 -1.359164 0.316394 2 1 0 1.470563 -1.133326 1.367104 3 1 0 2.441064 -1.561702 -0.116559 4 6 0 0.378035 -1.369314 -0.401160 5 1 0 0.433764 -1.577814 -1.455295 6 6 0 -0.249034 1.377634 -0.468072 7 1 0 -0.279021 1.540552 -1.531247 8 6 0 0.741294 1.879603 0.236688 9 1 0 0.820394 1.720930 1.296709 10 1 0 1.523612 2.458537 -0.215921 11 6 0 -0.990671 -1.037413 0.144286 12 1 0 -1.052032 -1.370262 1.173209 13 1 0 -1.744696 -1.580572 -0.412304 14 6 0 -1.343550 0.510776 0.107725 15 1 0 -1.551812 0.830448 1.121465 16 1 0 -2.253663 0.647943 -0.463468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074749 0.000000 3 H 1.073332 1.823907 0.000000 4 C 1.315065 2.091904 2.091435 0.000000 5 H 2.069149 3.039484 2.412826 1.076002 0.000000 6 C 3.330937 3.553844 3.999986 2.818407 3.189905 7 H 3.862177 4.314059 4.361672 3.190006 3.199693 8 C 3.322906 3.299608 3.854424 3.330806 3.861491 9 H 3.298958 2.928216 3.924228 3.553596 4.313319 10 H 3.854880 3.925590 4.124793 3.999888 4.360728 11 C 2.497509 2.749937 3.481340 1.510307 2.209007 12 H 2.673132 2.541106 3.728521 2.126906 3.026500 13 H 3.313447 3.701920 4.196238 2.133247 2.415270 14 C 3.393061 3.494043 4.320737 2.599530 3.156594 15 H 3.825527 3.612685 4.816445 3.298734 4.047460 16 H 4.310126 4.515946 5.200321 3.316480 3.627668 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 C 1.315070 2.069200 0.000000 9 H 2.091885 3.039504 1.074746 0.000000 10 H 2.091460 2.412937 1.073332 1.823904 0.000000 11 C 2.599511 3.155909 3.393703 3.495210 4.321231 12 H 3.299931 4.047773 3.828148 3.616172 4.819059 13 H 3.315283 3.625142 4.309774 4.516672 5.199501 14 C 1.510281 2.209047 2.497377 2.749692 3.481255 15 H 2.126798 3.026735 2.672431 2.539888 3.727936 16 H 2.133309 2.415806 3.313151 3.701264 4.196110 11 12 13 14 15 11 C 0.000000 12 H 1.083160 0.000000 13 H 1.083221 1.742947 0.000000 14 C 1.588316 2.181409 2.192051 0.000000 15 H 2.181436 2.257340 2.864030 1.083158 0.000000 16 H 2.192017 2.862827 2.286470 1.083228 1.742962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7312175 2.9733712 2.0930561 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3528754720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677312821 A.U. after 10 cycles Convg = 0.2834D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 4.26D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147456 -0.004368507 0.000057124 2 1 -0.000021361 -0.000689362 -0.000065753 3 1 -0.000017315 -0.000404676 -0.000016138 4 6 0.000536903 0.000011032 -0.000258413 5 1 0.000046143 0.000294736 0.000034938 6 6 0.000486826 0.000210496 -0.000264608 7 1 0.000167219 -0.000243694 0.000047513 8 6 -0.002023352 0.003873123 -0.000157486 9 1 -0.000315837 0.000608243 -0.000098091 10 1 -0.000191394 0.000356304 -0.000036649 11 6 0.000594953 0.000200836 0.000282491 12 1 0.000096933 0.000022566 0.000023019 13 1 0.000029328 0.000010240 0.000059238 14 6 0.000627836 0.000089625 0.000303757 15 1 0.000100792 0.000021443 0.000025153 16 1 0.000029783 0.000007593 0.000063904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368507 RMS 0.000928747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 7.26617 # 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 1.480222 -1.384915 0.317017 2 1 0 1.470396 -1.180281 1.372150 3 1 0 2.440021 -1.589324 -0.117768 4 6 0 0.379935 -1.368664 -0.403173 5 1 0 0.435766 -1.557002 -1.461162 6 6 0 -0.247049 1.377779 -0.470082 7 1 0 -0.268275 1.522418 -1.536176 8 6 0 0.730315 1.902903 0.236027 9 1 0 0.799962 1.763358 1.299485 10 1 0 1.510680 2.482924 -0.218552 11 6 0 -0.987160 -1.036203 0.146009 12 1 0 -1.045238 -1.368846 1.175183 13 1 0 -1.742590 -1.579952 -0.408284 14 6 0 -1.339829 0.511283 0.109584 15 1 0 -1.544804 0.832112 1.123623 16 1 0 -2.251601 0.648589 -0.459110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074838 0.000000 3 H 1.073329 1.824101 0.000000 4 C 1.315132 2.091977 2.091436 0.000000 5 H 2.069402 3.039742 2.413046 1.076071 0.000000 6 C 3.351935 3.589861 4.018478 2.817895 3.171973 7 H 3.865767 4.334273 4.362303 3.172101 3.159767 8 C 3.373228 3.368163 3.904346 3.351790 3.864991 9 H 3.367436 3.019896 3.992353 3.589573 4.333429 10 H 3.904861 3.993873 4.178162 4.018383 4.361252 11 C 2.497763 2.750229 3.481536 1.510324 2.208834 12 H 2.667332 2.530370 3.723892 2.126577 3.029702 13 H 3.309172 3.694991 4.192699 2.133021 2.419569 14 C 3.404598 3.514659 4.330301 2.598982 3.146075 15 H 3.836223 3.633583 4.825271 3.298355 4.038767 16 H 4.320187 4.533381 5.209231 3.316236 3.618105 6 7 8 9 10 6 C 0.000000 7 H 1.076071 0.000000 8 C 1.315137 2.069458 0.000000 9 H 2.091954 3.039763 1.074834 0.000000 10 H 2.091464 2.413169 1.073329 1.824098 0.000000 11 C 2.598969 3.145327 3.405315 3.515943 4.330861 12 H 3.299690 4.039128 3.839134 3.637433 4.828183 13 H 3.314911 3.615308 4.319801 4.534178 5.208332 14 C 1.510297 2.208880 2.497617 2.749957 3.481443 15 H 2.126456 3.029948 2.666569 2.529046 3.723251 16 H 2.133089 2.420172 3.308828 3.694240 4.192542 11 12 13 14 15 11 C 0.000000 12 H 1.083155 0.000000 13 H 1.083319 1.743053 0.000000 14 C 1.587581 2.181094 2.191727 0.000000 15 H 2.181123 2.257530 2.864248 1.083153 0.000000 16 H 2.191690 2.862913 2.286498 1.083326 1.743068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7562352 2.9304991 2.0786468 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0695342433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677919150 A.U. after 10 cycles Convg = 0.2538D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.08D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-15 1.27D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220292 -0.003968546 0.000019420 2 1 -0.000036392 -0.000659460 -0.000104092 3 1 -0.000015063 -0.000352673 -0.000018762 4 6 0.000540602 0.000146748 -0.000222141 5 1 0.000054737 0.000310840 0.000071250 6 6 0.000547504 0.000092057 -0.000222005 7 1 0.000181233 -0.000252575 0.000084101 8 6 -0.001914468 0.003479764 -0.000177498 9 1 -0.000315703 0.000572868 -0.000134621 10 1 -0.000166901 0.000310415 -0.000037164 11 6 0.000537580 0.000182934 0.000280844 12 1 0.000089295 0.000017823 0.000021289 13 1 0.000028445 0.000008547 0.000053529 14 6 0.000568945 0.000080541 0.000303792 15 1 0.000092195 0.000022129 0.000023492 16 1 0.000028282 0.000008588 0.000058567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968546 RMS 0.000848117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 7.55689 # 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 1.480079 -1.410380 0.317406 2 1 0 1.469349 -1.228614 1.376774 3 1 0 2.438826 -1.615565 -0.119328 4 6 0 0.381946 -1.367179 -0.405055 5 1 0 0.438413 -1.533758 -1.466715 6 6 0 -0.244612 1.377231 -0.471922 7 1 0 -0.255938 1.502406 -1.540689 8 6 0 0.719174 1.925793 0.235129 9 1 0 0.778179 1.806613 1.301769 10 1 0 1.498203 2.505995 -0.221502 11 6 0 -0.983704 -1.035003 0.147847 12 1 0 -1.038528 -1.367645 1.177192 13 1 0 -1.740314 -1.579388 -0.404403 14 6 0 -1.336156 0.511778 0.111582 15 1 0 -1.537913 0.833914 1.125844 16 1 0 -2.249422 0.649370 -0.454833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074903 0.000000 3 H 1.073328 1.824264 0.000000 4 C 1.315184 2.092023 2.091433 0.000000 5 H 2.069632 3.039963 2.413254 1.076132 0.000000 6 C 3.371702 3.625710 4.035095 2.815819 3.151189 7 H 3.866600 4.352778 4.359331 3.151362 3.115427 8 C 3.422835 3.437500 3.952729 3.371532 3.865694 9 H 3.436667 3.113831 4.060612 3.625356 4.351784 10 H 3.953320 4.062342 4.228767 4.034997 4.358132 11 C 2.497976 2.750494 3.481687 1.510312 2.208616 12 H 2.661661 2.519645 3.719465 2.126324 3.033017 13 H 3.304618 3.687488 4.189008 2.132843 2.424343 14 C 3.415880 3.535610 4.339286 2.597936 3.134380 15 H 3.846908 3.655217 4.833721 3.297624 4.029032 16 H 4.329907 4.550919 5.217486 3.315577 3.607549 6 7 8 9 10 6 C 0.000000 7 H 1.076132 0.000000 8 C 1.315190 2.069693 0.000000 9 H 2.091997 3.039985 1.074898 0.000000 10 H 2.091464 2.413391 1.073328 1.824260 0.000000 11 C 2.597930 3.133566 3.416683 3.537026 4.339924 12 H 3.299125 4.029456 3.850160 3.659489 4.836986 13 H 3.314103 3.604438 4.329477 4.551794 5.216493 14 C 1.510283 2.208668 2.497816 2.750193 3.481586 15 H 2.126188 3.033272 2.660829 2.518209 3.718763 16 H 2.132917 2.425022 3.304219 3.686629 4.188818 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.083417 1.743210 0.000000 14 C 1.586842 2.180904 2.191474 0.000000 15 H 2.180935 2.258071 2.864725 1.083146 0.000000 16 H 2.191432 2.863236 2.286722 1.083425 1.743227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7824118 2.8898849 2.0650208 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8129735354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678479094 A.U. after 10 cycles Convg = 0.2626D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 7.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.25D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275636 -0.003627528 -0.000015490 2 1 -0.000047970 -0.000626317 -0.000139546 3 1 -0.000013848 -0.000312035 -0.000019584 4 6 0.000545494 0.000234584 -0.000180808 5 1 0.000061731 0.000314497 0.000105408 6 6 0.000588124 0.000017538 -0.000176673 7 1 0.000188366 -0.000251019 0.000117826 8 6 -0.001815298 0.003147037 -0.000197872 9 1 -0.000311035 0.000536169 -0.000168025 10 1 -0.000148295 0.000274381 -0.000036442 11 6 0.000488882 0.000168317 0.000272541 12 1 0.000081378 0.000013680 0.000019290 13 1 0.000027786 0.000007580 0.000047350 14 6 0.000519391 0.000071970 0.000297523 15 1 0.000083659 0.000022124 0.000021645 16 1 0.000027270 0.000009023 0.000052859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627528 RMS 0.000780122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 7.84763 # 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 1.479645 -1.435615 0.317547 2 1 0 1.467507 -1.277919 1.380794 3 1 0 2.437490 -1.640805 -0.121163 4 6 0 0.384087 -1.365065 -0.406739 5 1 0 0.441694 -1.508772 -1.471726 6 6 0 -0.241802 1.376187 -0.473539 7 1 0 -0.242332 1.481147 -1.544590 8 6 0 0.707882 1.948336 0.233976 9 1 0 0.755311 1.850351 1.303390 10 1 0 1.486026 2.528098 -0.224720 11 6 0 -0.980291 -1.033808 0.149754 12 1 0 -1.031996 -1.366658 1.179185 13 1 0 -1.737854 -1.578836 -0.400750 14 6 0 -1.332517 0.512261 0.113677 15 1 0 -1.531213 0.835803 1.128087 16 1 0 -2.247098 0.650252 -0.450708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074946 0.000000 3 H 1.073329 1.824397 0.000000 4 C 1.315224 2.092048 2.091423 0.000000 5 H 2.069829 3.040141 2.413433 1.076183 0.000000 6 C 3.390490 3.661224 4.050310 2.812589 3.128343 7 H 3.865263 4.369653 4.353639 3.128582 3.068031 8 C 3.471848 3.507270 3.999951 3.390278 3.864178 9 H 3.506297 3.209251 4.128832 3.660771 4.368448 10 H 4.000639 4.130834 4.277355 4.050200 4.352238 11 C 2.498178 2.750776 3.481820 1.510279 2.208355 12 H 2.656223 2.509191 3.715292 2.126135 3.036329 13 H 3.299813 3.679509 4.185153 2.132690 2.429471 14 C 3.426958 3.556749 4.347849 2.596519 3.121842 15 H 3.857666 3.677500 4.841985 3.296647 4.018510 16 H 4.339317 4.568428 5.225218 3.314599 3.596312 6 7 8 9 10 6 C 0.000000 7 H 1.076182 0.000000 8 C 1.315230 2.069896 0.000000 9 H 2.092018 3.040163 1.074940 0.000000 10 H 2.091459 2.413583 1.073328 1.824392 0.000000 11 C 2.596524 3.120959 3.427858 3.558310 4.348578 12 H 3.298348 4.019019 3.861319 3.682260 4.845669 13 H 3.312948 3.592833 4.338830 4.569386 5.224107 14 C 1.510249 2.208415 2.498002 2.750441 3.481709 15 H 2.125982 3.036591 2.655317 2.507634 3.714523 16 H 2.132771 2.430237 3.299351 3.678526 4.184924 11 12 13 14 15 11 C 0.000000 12 H 1.083139 0.000000 13 H 1.083518 1.743402 0.000000 14 C 1.586094 2.180815 2.191259 0.000000 15 H 2.180848 2.258908 2.865401 1.083138 0.000000 16 H 2.191213 2.863730 2.287063 1.083527 1.743420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8098999 2.8510960 2.0519413 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5781999659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678998128 A.U. after 10 cycles Convg = 0.2725D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-05 8.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 3.74D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316499 -0.003331594 -0.000047522 2 1 -0.000056523 -0.000589311 -0.000169587 3 1 -0.000013336 -0.000280443 -0.000019403 4 6 0.000550348 0.000279317 -0.000135433 5 1 0.000067185 0.000306760 0.000134673 6 6 0.000609595 -0.000017946 -0.000129415 7 1 0.000189146 -0.000240087 0.000145977 8 6 -0.001722509 0.002861181 -0.000217896 9 1 -0.000301967 0.000497529 -0.000195723 10 1 -0.000134268 0.000246218 -0.000035186 11 6 0.000448179 0.000155802 0.000258588 12 1 0.000073324 0.000010186 0.000017153 13 1 0.000027288 0.000007204 0.000040953 14 6 0.000478066 0.000064725 0.000286010 15 1 0.000075351 0.000021448 0.000019760 16 1 0.000026622 0.000009012 0.000047050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331594 RMS 0.000721138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 8.13838 # 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 1.478961 -1.460695 0.317440 2 1 0 1.464960 -1.327819 1.384073 3 1 0 2.436016 -1.665437 -0.123200 4 6 0 0.386375 -1.362545 -0.408175 5 1 0 0.445590 -1.482745 -1.476021 6 6 0 -0.238703 1.374860 -0.474894 7 1 0 -0.227794 1.459279 -1.547742 8 6 0 0.696442 1.970617 0.232558 9 1 0 0.731612 1.894260 1.304228 10 1 0 1.473976 2.549595 -0.228161 11 6 0 -0.976897 -1.032616 0.151689 12 1 0 -1.025714 -1.365870 1.181121 13 1 0 -1.735199 -1.578252 -0.397392 14 6 0 -1.328885 0.512735 0.115835 15 1 0 -1.524745 0.837730 1.130323 16 1 0 -2.244604 0.651203 -0.446781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074969 0.000000 3 H 1.073330 1.824502 0.000000 4 C 1.315255 2.092058 2.091407 0.000000 5 H 2.069987 3.040273 2.413565 1.076220 0.000000 6 C 3.408597 3.696309 4.064630 2.808657 3.104257 7 H 3.862404 4.385073 4.346153 3.104594 3.018955 8 C 3.520433 3.577190 4.046427 3.408321 3.861072 9 H 3.576032 3.305445 4.196902 3.695712 4.383578 10 H 4.047238 4.199252 4.324700 4.064495 4.344479 11 C 2.498392 2.751106 3.481954 1.510236 2.208059 12 H 2.651100 2.499219 3.711410 2.125998 3.039539 13 H 3.294788 3.671152 4.181127 2.132539 2.434831 14 C 3.437888 3.577938 4.356151 2.594875 3.108811 15 H 3.868564 3.700315 4.850236 3.295537 4.007474 16 H 4.348458 4.585785 5.232565 3.313416 3.584719 6 7 8 9 10 6 C 0.000000 7 H 1.076219 0.000000 8 C 1.315261 2.070059 0.000000 9 H 2.092024 3.040296 1.074962 0.000000 10 H 2.091447 2.413733 1.073330 1.824495 0.000000 11 C 2.594894 3.107854 3.438897 3.579658 4.356983 12 H 3.297479 4.008096 3.872691 3.705644 4.854420 13 H 3.311552 3.580806 4.347895 4.586830 5.231307 14 C 1.510204 2.208129 2.498198 2.750734 3.481833 15 H 2.125825 3.039808 2.650110 2.497528 3.710564 16 H 2.132630 2.435698 3.294254 3.670026 4.180852 11 12 13 14 15 11 C 0.000000 12 H 1.083130 0.000000 13 H 1.083619 1.743611 0.000000 14 C 1.585336 2.180804 2.191055 0.000000 15 H 2.180838 2.259970 2.866212 1.083128 0.000000 16 H 2.191003 2.864323 2.287445 1.083629 1.743630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8388731 2.8136700 2.0391642 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3596495512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679479630 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-05 8.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 5.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.73D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345647 -0.003068610 -0.000076233 2 1 -0.000062509 -0.000548494 -0.000192624 3 1 -0.000013240 -0.000255748 -0.000018808 4 6 0.000554017 0.000287429 -0.000087857 5 1 0.000071191 0.000289422 0.000157311 6 6 0.000613637 -0.000020825 -0.000081783 7 1 0.000184439 -0.000221443 0.000166885 8 6 -0.001633285 0.002610124 -0.000236607 9 1 -0.000288937 0.000456885 -0.000216104 10 1 -0.000123633 0.000224086 -0.000033901 11 6 0.000414434 0.000144551 0.000240197 12 1 0.000065307 0.000007344 0.000014977 13 1 0.000026873 0.000007276 0.000034591 14 6 0.000443701 0.000059166 0.000270581 15 1 0.000067458 0.000020168 0.000017955 16 1 0.000026194 0.000008668 0.000041420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068610 RMS 0.000668253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 8.42914 # 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 1.478056 -1.485709 0.317097 2 1 0 1.461790 -1.377978 1.386536 3 1 0 2.434399 -1.689838 -0.125374 4 6 0 0.388828 -1.359844 -0.409330 5 1 0 0.450079 -1.456339 -1.479486 6 6 0 -0.235404 1.373463 -0.475966 7 1 0 -0.212652 1.437400 -1.550065 8 6 0 0.684848 1.992727 0.230875 9 1 0 0.707320 1.938061 1.304215 10 1 0 1.461882 2.570825 -0.231790 11 6 0 -0.973489 -1.031422 0.153613 12 1 0 -1.019723 -1.365261 1.182965 13 1 0 -1.732343 -1.577596 -0.394374 14 6 0 -1.325227 0.513211 0.118027 15 1 0 -1.518516 0.839646 1.132535 16 1 0 -2.241925 0.652194 -0.443067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074975 0.000000 3 H 1.073331 1.824582 0.000000 4 C 1.315278 2.092059 2.091385 0.000000 5 H 2.070099 3.040359 2.413642 1.076243 0.000000 6 C 3.426334 3.730926 4.078551 2.804474 3.079727 7 H 3.858673 4.399288 4.337769 3.080199 2.969498 8 C 3.568771 3.647032 4.092569 3.425962 3.857007 9 H 3.645633 3.401781 4.264760 3.730127 4.397399 10 H 4.093532 4.267555 4.371540 4.078373 4.335728 11 C 2.498636 2.751506 3.482104 1.510190 2.207739 12 H 2.646345 2.489881 3.707838 2.125899 3.042575 13 H 3.289574 3.662508 4.176924 2.132370 2.440314 14 C 3.448726 3.599052 4.364339 2.593149 3.095624 15 H 3.879647 3.723519 4.858617 3.294399 3.996194 16 H 4.357378 4.602885 5.239661 3.312143 3.573088 6 7 8 9 10 6 C 0.000000 7 H 1.076241 0.000000 8 C 1.315285 2.070179 0.000000 9 H 2.092019 3.040383 1.074966 0.000000 10 H 2.091430 2.413829 1.073331 1.824573 0.000000 11 C 2.593186 3.094588 3.449859 3.600949 4.365290 12 H 3.296637 3.996965 3.884343 3.729519 4.863401 13 H 3.310020 3.568653 4.356713 4.604020 5.238216 14 C 1.510157 2.207822 2.498420 2.751088 3.481971 15 H 2.125703 3.042850 2.645259 2.488038 3.706904 16 H 2.132472 2.441299 3.288955 3.661215 4.176598 11 12 13 14 15 11 C 0.000000 12 H 1.083121 0.000000 13 H 1.083722 1.743821 0.000000 14 C 1.584576 2.180845 2.190838 0.000000 15 H 2.180881 2.261184 2.867095 1.083119 0.000000 16 H 2.190781 2.864940 2.287796 1.083733 1.743841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8695109 2.7771624 2.0264619 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1517551253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679925597 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 8.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 5.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 3.70D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.17D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365506 -0.002828546 -0.000101020 2 1 -0.000066372 -0.000504482 -0.000208019 3 1 -0.000013379 -0.000236013 -0.000018147 4 6 0.000555559 0.000266388 -0.000040354 5 1 0.000073861 0.000264751 0.000172631 6 6 0.000602562 0.000001654 -0.000035718 7 1 0.000175311 -0.000197126 0.000179931 8 6 -0.001545406 0.002383858 -0.000253026 9 1 -0.000272603 0.000414641 -0.000228531 10 1 -0.000115395 0.000206301 -0.000032861 11 6 0.000386406 0.000133981 0.000218607 12 1 0.000057506 0.000005117 0.000012824 13 1 0.000026460 0.000007660 0.000028476 14 6 0.000414988 0.000055326 0.000252669 15 1 0.000060165 0.000018388 0.000016315 16 1 0.000025843 0.000008104 0.000036225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828546 RMS 0.000619337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 8.71990 # 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 1.476956 -1.510739 0.316536 2 1 0 1.458060 -1.428105 1.388156 3 1 0 2.432628 -1.714341 -0.127627 4 6 0 0.391460 -1.357170 -0.410185 5 1 0 0.455140 -1.430142 -1.482070 6 6 0 -0.231991 1.372195 -0.476749 7 1 0 -0.197210 1.416042 -1.551542 8 6 0 0.673088 2.014748 0.228933 9 1 0 0.682641 1.981509 1.303333 10 1 0 1.449584 2.592088 -0.235583 11 6 0 -0.970031 -1.030226 0.155490 12 1 0 -1.014047 -1.364807 1.184690 13 1 0 -1.729279 -1.576830 -0.391726 14 6 0 -1.321506 0.513701 0.120232 15 1 0 -1.512500 0.841508 1.134723 16 1 0 -2.239050 0.653202 -0.439552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074967 0.000000 3 H 1.073333 1.824640 0.000000 4 C 1.315298 2.092056 2.091358 0.000000 5 H 2.070166 3.040403 2.413658 1.076251 0.000000 6 C 3.443996 3.765080 4.092528 2.800456 3.055472 7 H 3.854685 4.412587 4.329305 3.056131 2.920813 8 C 3.617034 3.716614 4.138746 3.443489 3.852570 9 H 3.714902 3.497705 4.332368 3.764001 4.410168 10 H 4.139900 4.335730 4.418525 4.092279 4.326775 11 C 2.498915 2.751981 3.482278 1.510146 2.207408 12 H 2.641985 2.481273 3.704580 2.125826 3.045388 13 H 3.284196 3.653660 4.172544 2.132164 2.445823 14 C 3.459520 3.619977 4.372542 2.591477 3.082591 15 H 3.890931 3.746946 4.867230 3.293325 3.984922 16 H 4.366121 4.619630 5.246630 3.310897 3.561716 6 7 8 9 10 6 C 0.000000 7 H 1.076249 0.000000 8 C 1.315306 2.070255 0.000000 9 H 2.092010 3.040428 1.074957 0.000000 10 H 2.091410 2.413868 1.073332 1.824629 0.000000 11 C 2.591536 3.081468 3.460795 3.622073 4.373630 12 H 3.295933 3.985889 3.896317 3.753752 4.872748 13 H 3.308450 3.556641 4.365319 4.620861 5.244943 14 C 1.510113 2.207508 2.498672 2.751507 3.482131 15 H 2.125600 3.045669 2.640785 2.479249 3.703541 16 H 2.132280 2.446949 3.283478 3.652167 4.172158 11 12 13 14 15 11 C 0.000000 12 H 1.083113 0.000000 13 H 1.083826 1.744018 0.000000 14 C 1.583821 2.180916 2.190593 0.000000 15 H 2.180953 2.262472 2.867995 1.083111 0.000000 16 H 2.190528 2.865511 2.288055 1.083838 1.744040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9019860 2.7411832 2.0136403 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9493791771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680337233 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-05 8.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-07 5.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-10 3.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-15 1.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378068 -0.002603621 -0.000121284 2 1 -0.000068524 -0.000458298 -0.000215913 3 1 -0.000013674 -0.000219542 -0.000017558 4 6 0.000554232 0.000224191 0.000004750 5 1 0.000075310 0.000235240 0.000180790 6 6 0.000579049 0.000041847 0.000006809 7 1 0.000162909 -0.000169330 0.000185337 8 6 -0.001457200 0.002174596 -0.000266347 9 1 -0.000253744 0.000371546 -0.000233144 10 1 -0.000108770 0.000191362 -0.000032153 11 6 0.000362738 0.000123704 0.000194952 12 1 0.000050072 0.000003417 0.000010722 13 1 0.000025978 0.000008235 0.000022754 14 6 0.000390625 0.000053000 0.000233701 15 1 0.000053630 0.000016230 0.000014904 16 1 0.000025437 0.000007422 0.000031680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603621 RMS 0.000572962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 9.01067 # 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 1.475675 -1.535850 0.315787 2 1 0 1.453819 -1.477946 1.388954 3 1 0 2.430688 -1.739215 -0.129903 4 6 0 0.394286 -1.354704 -0.410739 5 1 0 0.460756 -1.404648 -1.483770 6 6 0 -0.228542 1.371227 -0.477253 7 1 0 -0.181738 1.395657 -1.552201 8 6 0 0.661153 2.036747 0.226741 9 1 0 0.657760 2.024383 1.301601 10 1 0 1.436943 2.613625 -0.239528 11 6 0 -0.966488 -1.029026 0.157290 12 1 0 -1.008690 -1.364489 1.186271 13 1 0 -1.726007 -1.575918 -0.389468 14 6 0 -1.317683 0.514216 0.122440 15 1 0 -1.506644 0.843276 1.136899 16 1 0 -2.235979 0.654211 -0.436189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074949 0.000000 3 H 1.073334 1.824681 0.000000 4 C 1.315317 2.092055 2.091328 0.000000 5 H 2.070189 3.040409 2.413612 1.076247 0.000000 6 C 3.461845 3.798796 4.106946 2.796970 3.032110 7 H 3.850991 4.425271 4.321472 3.033022 2.873880 8 C 3.665355 3.785778 4.185252 3.461147 3.848273 9 H 3.783659 3.592721 4.399676 3.797336 4.422144 10 H 4.186648 4.403769 4.466180 4.106590 4.318286 11 C 2.499231 2.752528 3.482478 1.510109 2.207079 12 H 2.638025 2.473439 3.701628 2.125765 3.047950 13 H 3.278682 3.644677 4.167991 2.131907 2.451277 14 C 3.470303 3.640602 4.380858 2.589977 3.069983 15 H 3.902396 3.770403 4.876128 3.292390 3.973881 16 H 4.374725 4.635930 5.253578 3.309786 3.550874 6 7 8 9 10 6 C 0.000000 7 H 1.076244 0.000000 8 C 1.315326 2.070289 0.000000 9 H 2.092000 3.040434 1.074936 0.000000 10 H 2.091388 2.413852 1.073334 1.824667 0.000000 11 C 2.590062 3.068759 3.471743 3.642929 4.382106 12 H 3.295464 3.975108 3.908641 3.778202 4.882562 13 H 3.306928 3.544992 4.373739 4.637265 5.251571 14 C 1.510076 2.207200 2.498954 2.751981 3.482313 15 H 2.125503 3.048239 2.636684 2.471191 3.700458 16 H 2.132042 2.452577 3.277843 3.642940 4.167533 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.083930 1.744191 0.000000 14 C 1.583081 2.180996 2.190306 0.000000 15 H 2.181035 2.263762 2.868870 1.083103 0.000000 16 H 2.190231 2.865967 2.288172 1.083944 1.744214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9364459 2.7054271 2.0005520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7481667357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680715331 A.U. after 10 cycles Convg = 0.2829D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 2.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-05 8.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 5.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384833 -0.002388306 -0.000136535 2 1 -0.000069319 -0.000411212 -0.000216985 3 1 -0.000014111 -0.000204912 -0.000017027 4 6 0.000549455 0.000169028 0.000045382 5 1 0.000075660 0.000203391 0.000182540 6 6 0.000545918 0.000092030 0.000044078 7 1 0.000148361 -0.000140223 0.000183881 8 6 -0.001367483 0.001976797 -0.000276082 9 1 -0.000233174 0.000328572 -0.000230607 10 1 -0.000103156 0.000177994 -0.000031741 11 6 0.000342003 0.000113462 0.000170171 12 1 0.000043105 0.000002114 0.000008669 13 1 0.000025377 0.000008902 0.000017488 14 6 0.000369360 0.000051816 0.000215050 15 1 0.000047969 0.000013828 0.000013774 16 1 0.000024868 0.000006719 0.000027943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388306 RMS 0.000528266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.30143 # 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 1.474221 -1.561087 0.314887 2 1 0 1.449091 -1.527292 1.388986 3 1 0 2.428564 -1.764650 -0.132149 4 6 0 0.397315 -1.352590 -0.411001 5 1 0 0.466916 -1.380234 -1.484623 6 6 0 -0.225127 1.370697 -0.477498 7 1 0 -0.166471 1.376594 -1.552109 8 6 0 0.649038 2.058763 0.224313 9 1 0 0.632839 2.066492 1.299071 10 1 0 1.423851 2.635607 -0.243622 11 6 0 -0.962830 -1.027823 0.158982 12 1 0 -1.003651 -1.364299 1.187682 13 1 0 -1.722526 -1.574829 -0.387622 14 6 0 -1.313722 0.514767 0.124657 15 1 0 -1.500863 0.844912 1.139094 16 1 0 -2.232724 0.655217 -0.432902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074924 0.000000 3 H 1.073336 1.824708 0.000000 4 C 1.315337 2.092058 2.091297 0.000000 5 H 2.070171 3.040382 2.413509 1.076231 0.000000 6 C 3.480088 3.832115 4.122104 2.794306 3.010124 7 H 3.848053 4.437638 4.314847 3.011382 2.829459 8 C 3.713818 3.854392 4.232289 3.479126 3.844520 9 H 3.851735 3.686412 4.466617 3.830135 4.433555 10 H 4.233994 4.471664 4.514880 4.121590 4.310776 11 C 2.499578 2.753132 3.482703 1.510082 2.206763 12 H 2.634454 2.466380 3.698964 2.125707 3.050252 13 H 3.273057 3.635622 4.163274 2.131587 2.456610 14 C 3.481089 3.660829 4.389350 2.588744 3.058020 15 H 3.913984 3.793682 4.885312 3.291639 3.963247 16 H 4.383222 4.651708 5.260591 3.308908 3.540796 6 7 8 9 10 6 C 0.000000 7 H 1.076227 0.000000 8 C 1.315347 2.070286 0.000000 9 H 2.091993 3.040408 1.074908 0.000000 10 H 2.091369 2.413789 1.073336 1.824691 0.000000 11 C 2.588863 3.056672 3.482728 3.663434 4.390792 12 H 3.295320 3.964823 3.921328 3.802741 4.892919 13 H 3.305512 3.533870 4.381983 4.653160 5.258156 14 C 1.510048 2.206915 2.499256 2.752489 3.482513 15 H 2.125399 3.050551 2.632932 2.463845 3.697627 16 H 2.131748 2.458132 3.272068 3.633577 4.162729 11 12 13 14 15 11 C 0.000000 12 H 1.083100 0.000000 13 H 1.084035 1.744330 0.000000 14 C 1.582368 2.181068 2.189969 0.000000 15 H 2.181109 2.264994 2.869694 1.083098 0.000000 16 H 2.189882 2.866245 2.288113 1.084050 1.744356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9730055 2.6696849 1.9871010 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5447416295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681060624 A.U. after 10 cycles Convg = 0.2747D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 5.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 3.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387081 -0.002179084 -0.000146488 2 1 -0.000069089 -0.000364586 -0.000212498 3 1 -0.000014679 -0.000190993 -0.000016443 4 6 0.000541069 0.000108772 0.000080044 5 1 0.000075071 0.000171502 0.000179204 6 6 0.000506095 0.000144976 0.000074909 7 1 0.000132707 -0.000111746 0.000176838 8 6 -0.001275663 0.001786835 -0.000282189 9 1 -0.000211694 0.000286752 -0.000222111 10 1 -0.000098103 0.000165184 -0.000031524 11 6 0.000322758 0.000103070 0.000144896 12 1 0.000036632 0.000001036 0.000006624 13 1 0.000024635 0.000009597 0.000012643 14 6 0.000350024 0.000051301 0.000198001 15 1 0.000043259 0.000011300 0.000012964 16 1 0.000024061 0.000006084 0.000025131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179084 RMS 0.000484803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.59219 # 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 1.472591 -1.586467 0.313878 2 1 0 1.443876 -1.575994 1.388339 3 1 0 2.426242 -1.790749 -0.134309 4 6 0 0.400557 -1.350921 -0.410991 5 1 0 0.473623 -1.357140 -1.484695 6 6 0 -0.221806 1.370703 -0.477514 7 1 0 -0.151605 1.359096 -1.551359 8 6 0 0.636744 2.080811 0.221657 9 1 0 0.608019 2.107676 1.295811 10 1 0 1.410233 2.658135 -0.247882 11 6 0 -0.959034 -1.026621 0.160532 12 1 0 -0.998938 -1.364253 1.188886 13 1 0 -1.718838 -1.573530 -0.386228 14 6 0 -1.309589 0.515363 0.126900 15 1 0 -1.495046 0.846382 1.141357 16 1 0 -2.229309 0.656227 -0.429578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074896 0.000000 3 H 1.073338 1.824726 0.000000 4 C 1.315360 2.092070 2.091268 0.000000 5 H 2.070119 3.040331 2.413355 1.076205 0.000000 6 C 3.498877 3.865091 4.138204 2.792669 2.989842 7 H 3.846227 4.449959 4.309855 2.991574 2.788062 8 C 3.762456 3.922351 4.279953 3.497544 3.841582 9 H 3.918975 3.778444 4.533089 3.862396 4.444572 10 H 4.282068 4.539405 4.564838 4.137460 4.304575 11 C 2.499948 2.753778 3.482947 1.510065 2.206472 12 H 2.631249 2.460072 3.696566 2.125645 3.052297 13 H 3.267344 3.626548 4.158406 2.131198 2.461775 14 C 3.491873 3.680566 4.398048 2.587845 3.046859 15 H 3.925602 3.816565 4.894721 3.291085 3.953140 16 H 4.391636 4.666896 5.267735 3.308351 3.531679 6 7 8 9 10 6 C 0.000000 7 H 1.076200 0.000000 8 C 1.315372 2.070254 0.000000 9 H 2.091990 3.040358 1.074875 0.000000 10 H 2.091355 2.413688 1.073338 1.824703 0.000000 11 C 2.588005 3.045351 3.493764 3.683522 4.399734 12 H 3.295573 3.955192 3.934394 3.827275 4.903877 13 H 3.304231 3.523357 4.390046 4.668490 5.264714 14 C 1.510031 2.206664 2.499564 2.753004 3.482723 15 H 2.125276 3.052611 2.629486 2.457153 3.695008 16 H 2.131393 2.463589 3.266161 3.624100 4.157753 11 12 13 14 15 11 C 0.000000 12 H 1.083097 0.000000 13 H 1.084139 1.744430 0.000000 14 C 1.581688 2.181118 2.189580 0.000000 15 H 2.181162 2.266118 2.870466 1.083093 0.000000 16 H 2.189476 2.866283 2.287854 1.084156 1.744459 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0117401 2.6338499 1.9732446 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3368584204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681373938 A.U. after 10 cycles Convg = 0.2644D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 8.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 5.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 3.25D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 1.06D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385947 -0.001974170 -0.000151028 2 1 -0.000068150 -0.000319681 -0.000204126 3 1 -0.000015327 -0.000176975 -0.000015640 4 6 0.000529384 0.000050387 0.000107972 5 1 0.000073758 0.000141467 0.000172476 6 6 0.000462288 0.000194533 0.000098769 7 1 0.000116799 -0.000085432 0.000165716 8 6 -0.001181629 0.001602710 -0.000285112 9 1 -0.000189996 0.000247017 -0.000209155 10 1 -0.000093290 0.000152223 -0.000031409 11 6 0.000303611 0.000092371 0.000119336 12 1 0.000030594 -0.000000019 0.000004489 13 1 0.000023763 0.000010298 0.000008083 14 6 0.000331619 0.000050942 0.000183771 15 1 0.000039552 0.000008732 0.000012513 16 1 0.000022970 0.000005596 0.000023345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974170 RMS 0.000442403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.88295 # 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 1.470776 -1.611988 0.312813 2 1 0 1.438142 -1.623976 1.387118 3 1 0 2.423717 -1.817528 -0.136314 4 6 0 0.404024 -1.349741 -0.410729 5 1 0 0.480906 -1.335447 -1.484058 6 6 0 -0.218631 1.371298 -0.477336 7 1 0 -0.137303 1.343294 -1.550058 8 6 0 0.624284 2.102882 0.218768 9 1 0 0.583428 2.147814 1.291890 10 1 0 1.396043 2.681238 -0.252349 11 6 0 -0.955093 -1.025430 0.161897 12 1 0 -0.994579 -1.364403 1.189823 13 1 0 -1.714938 -1.571979 -0.385371 14 6 0 -1.305254 0.516008 0.129213 15 1 0 -1.489043 0.847643 1.143771 16 1 0 -2.225771 0.657267 -0.426054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074867 0.000000 3 H 1.073340 1.824737 0.000000 4 C 1.315388 2.092094 2.091241 0.000000 5 H 2.070039 3.040263 2.413158 1.076173 0.000000 6 C 3.518299 3.897788 4.155347 2.792165 2.971415 7 H 3.845765 4.462480 4.306773 2.973810 2.749944 8 C 3.811254 3.989597 4.328239 3.516445 3.839567 9 H 3.985234 3.868593 4.598953 3.894096 4.455278 10 H 4.330910 4.607005 4.616110 4.154272 4.299807 11 C 2.500333 2.754450 3.483203 1.510059 2.206211 12 H 2.628387 2.454473 3.694416 2.125576 3.054101 13 H 3.261570 3.617504 4.153407 2.130736 2.466737 14 C 3.502631 3.699741 4.406940 2.587313 3.036593 15 H 3.937106 3.838819 4.904227 3.290694 3.943610 16 H 4.399989 4.681444 5.275064 3.308192 3.523688 6 7 8 9 10 6 C 0.000000 7 H 1.076166 0.000000 8 C 1.315402 2.070201 0.000000 9 H 2.091993 3.040292 1.074839 0.000000 10 H 2.091348 2.413564 1.073340 1.824708 0.000000 11 C 2.587527 3.034868 3.504854 3.703161 4.408948 12 H 3.296297 3.946327 3.947877 3.851778 4.915501 13 H 3.303070 3.513439 4.397903 4.683221 5.271220 14 C 1.510024 2.206460 2.499861 2.753493 3.482932 15 H 2.125123 3.054437 2.626292 2.451024 3.692553 16 H 2.130981 2.468951 3.260125 3.614507 4.152610 11 12 13 14 15 11 C 0.000000 12 H 1.083095 0.000000 13 H 1.084244 1.744489 0.000000 14 C 1.581048 2.181137 2.189139 0.000000 15 H 2.181188 2.267104 2.871215 1.083091 0.000000 16 H 2.189013 2.866015 2.287388 1.084263 1.744523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0526867 2.5979101 1.9589890 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1234259455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681656268 A.U. after 10 cycles Convg = 0.2555D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 5.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.52D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382582 -0.001773103 -0.000150080 2 1 -0.000066825 -0.000277486 -0.000193820 3 1 -0.000015928 -0.000162376 -0.000014430 4 6 0.000515296 -0.000000707 0.000129194 5 1 0.000072002 0.000114609 0.000164266 6 6 0.000416643 0.000236229 0.000115772 7 1 0.000101215 -0.000062272 0.000152007 8 6 -0.001085621 0.001423652 -0.000285801 9 1 -0.000168586 0.000210059 -0.000193311 10 1 -0.000088518 0.000138712 -0.000031357 11 6 0.000283297 0.000081179 0.000093120 12 1 0.000024836 -0.000001279 0.000002083 13 1 0.000022820 0.000011051 0.000003564 14 6 0.000313440 0.000050256 0.000173604 15 1 0.000036920 0.000006148 0.000012465 16 1 0.000021590 0.000005328 0.000022723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773103 RMS 0.000401079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 10.17371 # 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 1.468756 -1.637631 0.311759 2 1 0 1.431816 -1.671253 1.385438 3 1 0 2.420993 -1.844916 -0.138066 4 6 0 0.407736 -1.349032 -0.410239 5 1 0 0.488839 -1.315077 -1.482778 6 6 0 -0.215651 1.372497 -0.477000 7 1 0 -0.123726 1.329226 -1.548319 8 6 0 0.611681 2.124943 0.215621 9 1 0 0.559199 2.186817 1.287358 10 1 0 1.381262 2.704890 -0.257107 11 6 0 -0.951013 -1.024263 0.163007 12 1 0 -0.990659 -1.364866 1.190390 13 1 0 -1.710813 -1.570119 -0.385223 14 6 0 -1.300688 0.516701 0.131673 15 1 0 -1.482642 0.848633 1.146464 16 1 0 -2.222174 0.658388 -0.422084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074840 0.000000 3 H 1.073343 1.824745 0.000000 4 C 1.315422 2.092133 2.091215 0.000000 5 H 2.069938 3.040186 2.412923 1.076137 0.000000 6 C 3.538395 3.930297 4.173549 2.792810 2.954818 7 H 3.846834 4.475434 4.305762 2.958166 2.715119 8 C 3.860154 4.056131 4.377041 3.535789 3.838410 9 H 4.050369 3.956739 4.664009 3.925176 4.465631 10 H 4.380497 4.674520 4.668614 4.171989 4.296374 11 C 2.500727 2.755142 3.483467 1.510061 2.205982 12 H 2.625855 2.449551 3.692507 2.125504 3.055686 13 H 3.255764 3.608543 4.148303 2.130200 2.471466 14 C 3.513317 3.718285 4.415983 2.587149 3.027255 15 H 3.948290 3.860181 4.913613 3.290377 3.934627 16 H 4.408310 4.695317 5.282632 3.308520 3.516991 6 7 8 9 10 6 C 0.000000 7 H 1.076126 0.000000 8 C 1.315438 2.070139 0.000000 9 H 2.092001 3.040216 1.074803 0.000000 10 H 2.091352 2.413435 1.073343 1.824707 0.000000 11 C 2.587436 3.025219 3.516003 3.722357 4.418437 12 H 3.297571 3.938302 3.961872 3.876327 4.927897 13 H 3.301957 3.503974 4.405505 4.697345 5.277598 14 C 1.510025 2.206312 2.500129 2.753920 3.483128 15 H 2.124931 3.056056 2.623285 2.445343 3.690209 16 H 2.130517 2.474250 3.253950 3.604765 4.147305 11 12 13 14 15 11 C 0.000000 12 H 1.083096 0.000000 13 H 1.084347 1.744507 0.000000 14 C 1.580450 2.181122 2.188652 0.000000 15 H 2.181182 2.267940 2.872018 1.083091 0.000000 16 H 2.188491 2.865355 2.286721 1.084370 1.744547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0958470 2.5619345 1.9443812 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9044203481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681908768 A.U. after 10 cycles Convg = 0.2567D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 8.46D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378219 -0.001576346 -0.000143342 2 1 -0.000065452 -0.000238624 -0.000183587 3 1 -0.000016266 -0.000147008 -0.000012600 4 6 0.000500279 -0.000040984 0.000144418 5 1 0.000070156 0.000091635 0.000156515 6 6 0.000370239 0.000267578 0.000126480 7 1 0.000086171 -0.000042690 0.000136808 8 6 -0.000987912 0.001249787 -0.000285732 9 1 -0.000147693 0.000176258 -0.000175835 10 1 -0.000083730 0.000124528 -0.000031442 11 6 0.000260693 0.000069207 0.000065067 12 1 0.000019090 -0.000002997 -0.000000936 13 1 0.000021934 0.000012008 -0.000001276 14 6 0.000295210 0.000048830 0.000169040 15 1 0.000035533 0.000003472 0.000012870 16 1 0.000019966 0.000005347 0.000023552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576346 RMS 0.000360962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 10.46444 # 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 1.466502 -1.663361 0.310812 2 1 0 1.424756 -1.717934 1.383432 3 1 0 2.418092 -1.872762 -0.139406 4 6 0 0.411730 -1.348723 -0.409533 5 1 0 0.497576 -1.295784 -1.480896 6 6 0 -0.212929 1.374288 -0.476545 7 1 0 -0.111090 1.316876 -1.546259 8 6 0 0.598979 2.146938 0.212152 9 1 0 0.535529 2.224594 1.282231 10 1 0 1.365878 2.729022 -0.262311 11 6 0 -0.946827 -1.023150 0.163740 12 1 0 -0.987362 -1.365870 1.190388 13 1 0 -1.706428 -1.567844 -0.386123 14 6 0 -1.295855 0.517432 0.134416 15 1 0 -1.475510 0.849248 1.149656 16 1 0 -2.218621 0.659686 -0.417272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.073345 1.824754 0.000000 4 C 1.315461 2.092190 2.091189 0.000000 5 H 2.069818 3.040106 2.412649 1.076100 0.000000 6 C 3.559176 3.962748 4.192764 2.794545 2.939869 7 H 3.849587 4.489096 4.306946 2.944640 2.683420 8 C 3.909054 4.122019 4.426144 3.555446 3.837842 9 H 4.114190 4.042833 4.727941 3.955501 4.475419 10 H 4.430758 4.742083 4.722147 4.190474 4.293945 11 C 2.501131 2.755863 3.483736 1.510072 2.205778 12 H 2.623662 2.445307 3.690855 2.125441 3.057076 13 H 3.249973 3.599745 4.143128 2.129591 2.475920 14 C 3.523859 3.736124 4.425088 2.587326 3.018837 15 H 3.958825 3.880285 4.922515 3.289957 3.926071 16 H 4.416648 4.708482 5.290520 3.309458 3.511821 6 7 8 9 10 6 C 0.000000 7 H 1.076083 0.000000 8 C 1.315480 2.070075 0.000000 9 H 2.092010 3.040136 1.074767 0.000000 10 H 2.091371 2.413320 1.073346 1.824701 0.000000 11 C 2.587718 3.016335 3.527225 3.741156 4.428196 12 H 3.299527 3.931186 3.976587 3.901162 4.941276 13 H 3.300736 3.494657 4.412758 4.710877 5.283696 14 C 1.510034 2.206230 2.500345 2.754242 3.483295 15 H 2.124690 3.057496 2.620385 2.439966 3.687911 16 H 2.130016 2.479556 3.247608 3.594801 4.141835 11 12 13 14 15 11 C 0.000000 12 H 1.083101 0.000000 13 H 1.084451 1.744488 0.000000 14 C 1.579896 2.181071 2.188128 0.000000 15 H 2.181149 2.268632 2.873024 1.083093 0.000000 16 H 2.187915 2.864166 2.285870 1.084478 1.744537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1411829 2.5260579 1.9295000 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6807222232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682132731 A.U. after 10 cycles Convg = 0.2840D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.43D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 1.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374255 -0.001384972 -0.000129799 2 1 -0.000064420 -0.000203363 -0.000175410 3 1 -0.000016038 -0.000130911 -0.000009847 4 6 0.000486409 -0.000068659 0.000154787 5 1 0.000068664 0.000072735 0.000151168 6 6 0.000322503 0.000287903 0.000131550 7 1 0.000071452 -0.000026665 0.000120438 8 6 -0.000888340 0.001081959 -0.000287041 9 1 -0.000127198 0.000145739 -0.000157246 10 1 -0.000079066 0.000109728 -0.000031877 11 6 0.000234672 0.000055926 0.000032782 12 1 0.000012932 -0.000005463 -0.000005267 13 1 0.000021403 0.000013537 -0.000006947 14 6 0.000277206 0.000046330 0.000172495 15 1 0.000035806 0.000000453 0.000013742 16 1 0.000018270 0.000005722 0.000026472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384972 RMS 0.000322315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 10.75519 # 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 1.463963 -1.689129 0.310135 2 1 0 1.416702 -1.764250 1.381269 3 1 0 2.415071 -1.900812 -0.140039 4 6 0 0.416085 -1.348672 -0.408608 5 1 0 0.507422 -1.277131 -1.478400 6 6 0 -0.210581 1.376651 -0.476019 7 1 0 -0.099793 1.306249 -1.544020 8 6 0 0.586261 2.168776 0.208226 9 1 0 0.512775 2.260996 1.276467 10 1 0 1.349870 2.753538 -0.268256 11 6 0 -0.942602 -1.022144 0.163863 12 1 0 -0.985077 -1.367853 1.189440 13 1 0 -1.701711 -1.564954 -0.388738 14 6 0 -1.290693 0.518179 0.137689 15 1 0 -1.467073 0.849283 1.153742 16 1 0 -2.215290 0.661336 -0.410910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073347 1.824766 0.000000 4 C 1.315504 2.092272 2.091156 0.000000 5 H 2.069678 3.040030 2.412325 1.076064 0.000000 6 C 3.580662 3.995351 4.212920 2.797256 2.926235 7 H 3.854285 4.503892 4.310562 2.933240 2.654594 8 C 3.957800 4.187405 4.475196 3.575176 3.837342 9 H 4.176367 4.126823 4.790184 3.984787 4.484156 10 H 4.481612 4.809970 4.776407 4.209487 4.291906 11 C 2.501563 2.756649 3.484018 1.510090 2.205587 12 H 2.621868 2.441818 3.689522 2.125413 3.058292 13 H 3.244277 3.591260 4.137940 2.128904 2.480015 14 C 3.534130 3.753127 4.434111 2.587792 3.011329 15 H 3.968146 3.898523 4.930308 3.289107 3.917708 16 H 4.425098 4.720883 5.298888 3.311234 3.508610 6 7 8 9 10 6 C 0.000000 7 H 1.076037 0.000000 8 C 1.315527 2.070021 0.000000 9 H 2.092013 3.040053 1.074729 0.000000 10 H 2.091409 2.413243 1.073350 1.824690 0.000000 11 C 2.588343 3.008090 3.538554 3.759657 4.438235 12 H 3.302408 3.925093 3.992447 3.926790 4.956079 13 H 3.299110 3.484914 4.419493 4.723849 5.289237 14 C 1.510051 2.206228 2.500480 2.754401 3.483417 15 H 2.124385 3.058789 2.617489 2.434707 3.685571 16 H 2.129500 2.484991 3.241048 3.584479 4.136184 11 12 13 14 15 11 C 0.000000 12 H 1.083110 0.000000 13 H 1.084553 1.744436 0.000000 14 C 1.579383 2.180986 2.187580 0.000000 15 H 2.181094 2.269204 2.874514 1.083098 0.000000 16 H 2.187282 2.862193 2.284868 1.084589 1.744501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1885992 2.4904713 1.9144518 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4539267141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682329747 A.U. after 10 cycles Convg = 0.3564D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 8.55D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-10 3.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 1.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372639 -0.001200513 -0.000106894 2 1 -0.000064264 -0.000171730 -0.000171630 3 1 -0.000014856 -0.000114239 -0.000005595 4 6 0.000476781 -0.000082987 0.000161694 5 1 0.000068138 0.000057799 0.000150651 6 6 0.000270421 0.000297808 0.000131326 7 1 0.000056278 -0.000013942 0.000102112 8 6 -0.000785715 0.000921715 -0.000293031 9 1 -0.000106529 0.000118515 -0.000136967 10 1 -0.000075012 0.000094385 -0.000033054 11 6 0.000203573 0.000040247 -0.000008208 12 1 0.000005684 -0.000008981 -0.000012565 13 1 0.000022001 0.000016552 -0.000014096 14 6 0.000260316 0.000042431 0.000188501 15 1 0.000038711 -0.000003542 0.000014785 16 1 0.000017111 0.000006481 0.000032972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200513 RMS 0.000285662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 11.04590 # 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 1.461060 -1.714805 0.310032 2 1 0 1.407182 -1.810504 1.379211 3 1 0 2.412060 -1.928588 -0.139382 4 6 0 0.420949 -1.348643 -0.407438 5 1 0 0.518959 -1.258425 -1.475194 6 6 0 -0.208849 1.379577 -0.475490 7 1 0 -0.090698 1.297501 -1.541817 8 6 0 0.573717 2.190258 0.203576 9 1 0 0.491725 2.295608 1.269938 10 1 0 1.333198 2.778277 -0.275500 11 6 0 -0.938477 -1.021350 0.162906 12 1 0 -0.984603 -1.371668 1.186780 13 1 0 -1.696519 -1.561045 -0.394397 14 6 0 -1.285097 0.518898 0.141960 15 1 0 -1.456250 0.848322 1.159464 16 1 0 -2.212524 0.663664 -0.401650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073349 1.824788 0.000000 4 C 1.315549 2.092388 2.091104 0.000000 5 H 2.069509 3.039961 2.411918 1.076033 0.000000 6 C 3.602893 4.028411 4.233922 2.800797 2.913446 7 H 3.861513 4.520592 4.317207 2.924154 2.628475 8 C 4.006024 4.252397 4.523496 3.594509 3.835972 9 H 4.236088 4.208344 4.849506 4.012377 4.490840 10 H 4.532878 4.878571 4.830844 4.228602 4.289197 11 C 2.502060 2.757586 3.484331 1.510116 2.205378 12 H 2.620629 2.439312 3.688657 2.125474 3.059351 13 H 3.238852 3.583416 4.132861 2.128133 2.483554 14 C 3.543876 3.768989 4.442783 2.588463 3.004777 15 H 3.975155 3.913680 4.935794 3.287205 3.909125 16 H 4.433827 4.732361 5.308044 3.314301 3.508264 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 C 1.315577 2.069990 0.000000 9 H 2.091993 3.039967 1.074686 0.000000 10 H 2.091474 2.413241 1.073355 1.824671 0.000000 11 C 2.589277 3.000313 3.550043 3.777990 4.448580 12 H 3.306704 3.920303 4.010283 3.954159 4.973179 13 H 3.296513 3.473689 4.425361 4.736264 5.293679 14 C 1.510074 2.206335 2.500486 2.754293 3.483466 15 H 2.123987 3.059970 2.614437 2.429290 3.683052 16 H 2.129014 2.490758 3.234181 3.573571 4.130332 11 12 13 14 15 11 C 0.000000 12 H 1.083129 0.000000 13 H 1.084659 1.744365 0.000000 14 C 1.578907 2.180869 2.187033 0.000000 15 H 2.181030 2.269704 2.877024 1.083111 0.000000 16 H 2.186593 2.858929 2.283778 1.084707 1.744456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2377778 2.4555156 1.8994130 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2268623079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682502015 A.U. after 10 cycles Convg = 0.4697D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-03 1.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-10 3.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 1.04D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375655 -0.001025933 -0.000068543 2 1 -0.000065731 -0.000143829 -0.000175479 3 1 -0.000012283 -0.000097173 0.000001466 4 6 0.000475443 -0.000082651 0.000166213 5 1 0.000069402 0.000046791 0.000158656 6 6 0.000206259 0.000297646 0.000124819 7 1 0.000038910 -0.000004440 0.000079369 8 6 -0.000676372 0.000772746 -0.000308964 9 1 -0.000084377 0.000094898 -0.000112660 10 1 -0.000072744 0.000078387 -0.000035509 11 6 0.000163760 0.000019754 -0.000066185 12 1 -0.000003772 -0.000013579 -0.000027319 13 1 0.000026079 0.000023582 -0.000023167 14 6 0.000245818 0.000036610 0.000226396 15 1 0.000046515 -0.000010180 0.000014179 16 1 0.000018748 0.000007371 0.000046727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025933 RMS 0.000252279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 11.33644 # 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 1.457676 -1.739938 0.311093 2 1 0 1.395377 -1.856829 1.377726 3 1 0 2.409346 -1.955022 -0.136287 4 6 0 0.426572 -1.348227 -0.405955 5 1 0 0.533219 -1.238645 -1.471047 6 6 0 -0.208250 1.383078 -0.475085 7 1 0 -0.085672 1.291169 -1.540055 8 6 0 0.561829 2.210828 0.197726 9 1 0 0.474171 2.327262 1.262430 10 1 0 1.315886 2.802800 -0.285056 11 6 0 -0.934757 -1.020966 0.159945 12 1 0 -0.987532 -1.378926 1.180900 13 1 0 -1.690597 -1.555322 -0.405667 14 6 0 -1.278897 0.519485 0.148094 15 1 0 -1.441023 0.845530 1.168197 16 1 0 -2.210990 0.667255 -0.386939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073352 1.824832 0.000000 4 C 1.315588 2.092552 2.091008 0.000000 5 H 2.069285 3.039897 2.411355 1.076013 0.000000 6 C 3.625827 4.062207 4.255527 2.804961 2.900888 7 H 3.872503 4.540577 4.328214 2.918045 2.605330 8 C 4.052648 4.316600 4.569376 3.612423 3.832034 9 H 4.291205 4.285852 4.902986 4.036705 4.493448 10 H 4.583881 4.948060 4.884123 4.246942 4.283972 11 C 2.502700 2.758837 3.484716 1.510152 2.205102 12 H 2.620294 2.438316 3.688584 2.125733 3.060259 13 H 3.234108 3.576958 4.128179 2.127273 2.486097 14 C 3.552519 3.782935 4.450527 2.589196 2.999400 15 H 3.977654 3.923239 4.936610 3.283052 3.899619 16 H 4.443078 4.742459 5.318521 3.319527 3.512610 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 C 1.315624 2.070004 0.000000 9 H 2.091922 3.039875 1.074633 0.000000 10 H 2.091581 2.413383 1.073365 1.824647 0.000000 11 C 2.590464 2.992810 3.561698 3.796206 4.459216 12 H 3.313341 3.917442 4.031561 3.984852 4.994156 13 H 3.291863 3.459065 4.429604 4.747970 5.295914 14 C 1.510109 2.206610 2.500275 2.753734 3.483396 15 H 2.123456 3.061079 2.610991 2.423299 3.680136 16 H 2.128647 2.497183 3.226915 3.561759 4.124292 11 12 13 14 15 11 C 0.000000 12 H 1.083175 0.000000 13 H 1.084780 1.744308 0.000000 14 C 1.578468 2.180721 2.186543 0.000000 15 H 2.180982 2.270246 2.881566 1.083144 0.000000 16 H 2.185850 2.853388 2.282763 1.084847 1.744443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2876032 2.4220183 1.8847920 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0058226856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682653887 A.U. after 10 cycles Convg = 0.5541D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-03 1.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-10 3.26D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-15 1.02D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384608 -0.000868918 -0.000001507 2 1 -0.000069668 -0.000120474 -0.000191786 3 1 -0.000008387 -0.000079853 0.000014464 4 6 0.000486262 -0.000063267 0.000168035 5 1 0.000073280 0.000040306 0.000181459 6 6 0.000113630 0.000285697 0.000107978 7 1 0.000015663 0.000001387 0.000049208 8 6 -0.000552654 0.000644214 -0.000342973 9 1 -0.000058091 0.000075934 -0.000081246 10 1 -0.000074901 0.000061195 -0.000039512 11 6 0.000105895 -0.000011129 -0.000155638 12 1 -0.000017030 -0.000017431 -0.000062605 13 1 0.000041147 0.000042123 -0.000032259 14 6 0.000233543 0.000027642 0.000305505 15 1 0.000064443 -0.000024186 0.000003762 16 1 0.000031474 0.000006759 0.000077115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868918 RMS 0.000226058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29007 NET REACTION COORDINATE UP TO THIS POINT = 11.62650 # 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 1.453739 -1.763113 0.314210 2 1 0 1.380377 -1.902065 1.377531 3 1 0 2.407473 -1.977725 -0.129011 4 6 0 0.433173 -1.346814 -0.404076 5 1 0 0.551380 -1.216826 -1.465641 6 6 0 -0.209671 1.387092 -0.475013 7 1 0 -0.087946 1.288360 -1.539433 8 6 0 0.551704 2.229034 0.190123 9 1 0 0.463547 2.353169 1.253858 10 1 0 1.298429 2.825763 -0.298210 11 6 0 -0.932022 -1.021278 0.153586 12 1 0 -0.996295 -1.391868 1.169483 13 1 0 -1.683671 -1.546571 -0.426239 14 6 0 -1.271979 0.519725 0.157260 15 1 0 -1.418601 0.839592 1.181756 16 1 0 -2.211704 0.672834 -0.363125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074868 0.000000 3 H 1.073364 1.824916 0.000000 4 C 1.315597 2.092755 2.090830 0.000000 5 H 2.068949 3.039805 2.410524 1.076006 0.000000 6 C 3.648780 4.096184 4.276816 2.809364 2.888067 7 H 3.888993 4.565463 4.345540 2.916289 2.586531 8 C 4.094668 4.377513 4.608964 3.626819 3.823024 9 H 4.336726 4.354640 4.944473 4.054571 4.488680 10 H 4.632166 5.016691 4.932759 4.262661 4.273583 11 C 2.503593 2.760619 3.485237 1.510205 2.204681 12 H 2.621447 2.439704 3.689844 2.126381 3.061016 13 H 3.230867 3.573284 4.124525 2.126364 2.486874 14 C 3.558866 3.793300 4.456184 2.589713 2.995674 15 H 3.972033 3.922918 4.928917 3.274798 3.888238 16 H 4.452875 4.750056 5.330767 3.328067 3.524343 6 7 8 9 10 6 C 0.000000 7 H 1.075897 0.000000 8 C 1.315661 2.070117 0.000000 9 H 2.091774 3.039808 1.074576 0.000000 10 H 2.091745 2.413768 1.073384 1.824634 0.000000 11 C 2.591751 2.985499 3.573137 3.813803 4.469760 12 H 3.323517 3.917517 4.057879 4.020392 5.020786 13 H 3.283510 3.438368 4.430801 4.758281 5.294017 14 C 1.510164 2.207148 2.499728 2.752470 3.483140 15 H 2.122770 3.062173 2.606912 2.416318 3.676606 16 H 2.128573 2.504580 3.219359 3.548961 4.118295 11 12 13 14 15 11 C 0.000000 12 H 1.083289 0.000000 13 H 1.084946 1.744348 0.000000 14 C 1.578060 2.180547 2.186216 0.000000 15 H 2.180992 2.271102 2.889582 1.083238 0.000000 16 H 2.185084 2.844135 2.282227 1.085047 1.744557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3346797 2.3921170 1.8716351 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8065518143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682796268 A.U. after 10 cycles Convg = 0.2296D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-03 1.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 8.65D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 3.18D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-15 9.99D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391351 -0.000749747 0.000115176 2 1 -0.000075668 -0.000105048 -0.000219756 3 1 -0.000006411 -0.000062370 0.000039152 4 6 0.000503539 -0.000014822 0.000163050 5 1 0.000079138 0.000040799 0.000221903 6 6 -0.000031040 0.000259409 0.000072368 7 1 -0.000019795 0.000003682 0.000018644 8 6 -0.000407799 0.000553473 -0.000402448 9 1 -0.000023635 0.000062284 -0.000049771 10 1 -0.000085364 0.000042694 -0.000043572 11 6 0.000012083 -0.000062026 -0.000294426 12 1 -0.000034654 -0.000013144 -0.000147242 13 1 0.000085061 0.000089052 -0.000031626 14 6 0.000217481 0.000012540 0.000456185 15 1 0.000101386 -0.000056054 -0.000040028 16 1 0.000077027 -0.000000723 0.000142390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749747 RMS 0.000218424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28890 NET REACTION COORDINATE UP TO THIS POINT = 11.91540 # 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 1.449451 -1.782071 0.319755 2 1 0 1.362581 -1.942878 1.378999 3 1 0 2.406907 -1.993846 -0.116821 4 6 0 0.440435 -1.344071 -0.401844 5 1 0 0.572968 -1.193561 -1.458974 6 6 0 -0.213675 1.391290 -0.475421 7 1 0 -0.099655 1.289829 -1.540462 8 6 0 0.544663 2.242875 0.180932 9 1 0 0.462825 2.370101 1.244789 10 1 0 1.282132 2.844939 -0.314913 11 6 0 -0.930774 -1.022313 0.143302 12 1 0 -1.011824 -1.410841 1.151467 13 1 0 -1.675845 -1.534204 -0.457039 14 6 0 -1.264625 0.519363 0.169613 15 1 0 -1.388410 0.829832 1.200168 16 1 0 -2.215000 0.680229 -0.329185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074897 0.000000 3 H 1.073391 1.825018 0.000000 4 C 1.315547 2.092923 2.090564 0.000000 5 H 2.068440 3.039582 2.409391 1.075985 0.000000 6 C 3.669947 4.127970 4.295950 2.813445 2.875350 7 H 3.911101 4.594756 4.369454 2.919859 2.574158 8 C 4.127724 4.429999 4.637501 3.635474 3.807780 9 H 4.366882 4.407875 4.967642 4.062878 4.474612 10 H 4.673331 5.079272 4.971740 4.273618 4.256909 11 C 2.504763 2.762945 3.485922 1.510273 2.204054 12 H 2.624392 2.443898 3.692719 2.127508 3.061565 13 H 3.229910 3.573525 4.122606 2.125520 2.485371 14 C 3.561649 3.798349 4.458521 2.589628 2.993852 15 H 3.956086 3.909968 4.910401 3.261436 3.874553 16 H 4.462313 4.753700 5.343949 3.339820 3.544048 6 7 8 9 10 6 C 0.000000 7 H 1.075922 0.000000 8 C 1.315702 2.070420 0.000000 9 H 2.091613 3.039900 1.074558 0.000000 10 H 2.091960 2.414472 1.073408 1.824666 0.000000 11 C 2.592784 2.978561 3.583265 3.829343 4.479125 12 H 3.337026 3.920734 4.088305 4.059412 5.052145 13 H 3.270595 3.410768 4.427639 4.765892 5.286465 14 C 1.510239 2.207969 2.498829 2.750513 3.482678 15 H 2.121988 3.063256 2.602365 2.408628 3.672591 16 H 2.128918 2.512665 3.212136 3.536072 4.112920 11 12 13 14 15 11 C 0.000000 12 H 1.083476 0.000000 13 H 1.085160 1.744544 0.000000 14 C 1.577629 2.180283 2.186076 0.000000 15 H 2.181018 2.272620 2.901313 1.083401 0.000000 16 H 2.184291 2.830642 2.282705 1.085306 1.744865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3737008 2.3688123 1.8614619 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6532119442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682951167 A.U. after 10 cycles Convg = 0.8428D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 5.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-10 3.07D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-15 9.67D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380541 -0.000692960 0.000281255 2 1 -0.000082162 -0.000104056 -0.000232667 3 1 -0.000012783 -0.000045295 0.000076133 4 6 0.000511791 0.000067103 0.000151577 5 1 0.000085940 0.000052539 0.000256122 6 6 -0.000218816 0.000236899 0.000019796 7 1 -0.000068980 0.000008763 0.000018626 8 6 -0.000265617 0.000500437 -0.000486450 9 1 0.000018513 0.000048099 -0.000052265 10 1 -0.000101907 0.000027682 -0.000046658 11 6 -0.000112714 -0.000129226 -0.000486616 12 1 -0.000054037 0.000002114 -0.000283584 13 1 0.000160721 0.000166900 -0.000016856 14 6 0.000202517 -0.000013427 0.000682847 15 1 0.000157081 -0.000108007 -0.000124629 16 1 0.000160994 -0.000017564 0.000243368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692960 RMS 0.000245086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28863 NET REACTION COORDINATE UP TO THIS POINT = 12.20404 # 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 1.445103 -1.796445 0.326952 2 1 0 1.343643 -1.977616 1.381593 3 1 0 2.407377 -2.003651 -0.101217 4 6 0 0.447687 -1.340403 -0.399432 5 1 0 0.595829 -1.170507 -1.451481 6 6 0 -0.219705 1.395340 -0.476151 7 1 0 -0.118747 1.294627 -1.542666 8 6 0 0.540563 2.252298 0.171059 9 1 0 0.470485 2.378708 1.235883 10 1 0 1.267641 2.859845 -0.333396 11 6 0 -0.930735 -1.023626 0.130387 12 1 0 -1.031740 -1.433013 1.128620 13 1 0 -1.667489 -1.518953 -0.493943 14 6 0 -1.257207 0.518325 0.183742 15 1 0 -1.353449 0.817131 1.220813 16 1 0 -2.219630 0.688078 -0.288808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 H 1.073422 1.825085 0.000000 4 C 1.315465 2.093043 2.090267 0.000000 5 H 2.067823 3.039237 2.408122 1.075927 0.000000 6 C 3.688367 4.155972 4.312224 2.817017 2.863553 7 H 3.936474 4.625738 4.397467 2.927664 2.568233 8 C 4.151483 4.472415 4.655344 3.638899 3.788309 9 H 4.382686 4.445356 4.974380 4.062826 4.453602 10 H 4.706229 5.133030 5.000649 4.280043 4.236176 11 C 2.506091 2.765575 3.486700 1.510332 2.203242 12 H 2.628594 2.450108 3.696708 2.128902 3.061831 13 H 3.230960 3.576999 4.122342 2.124802 2.482116 14 C 3.561060 3.798551 4.457661 2.588750 2.993301 15 H 3.932132 3.887257 4.883481 3.244108 3.858957 16 H 4.470155 4.753218 5.356286 3.352843 3.568328 6 7 8 9 10 6 C 0.000000 7 H 1.076007 0.000000 8 C 1.315776 2.070912 0.000000 9 H 2.091515 3.040191 1.074588 0.000000 10 H 2.092213 2.415432 1.073421 1.824716 0.000000 11 C 2.593231 2.971991 3.591385 3.842059 4.486569 12 H 3.351756 3.925474 4.119536 4.098463 5.084612 13 H 3.254150 3.378558 4.420413 4.770219 5.273958 14 C 1.510306 2.208896 2.497758 2.748261 3.482098 15 H 2.121176 3.064198 2.597877 2.401142 3.668564 16 H 2.129558 2.520669 3.205765 3.524149 4.108482 11 12 13 14 15 11 C 0.000000 12 H 1.083637 0.000000 13 H 1.085331 1.744785 0.000000 14 C 1.577037 2.179760 2.185885 0.000000 15 H 2.180850 2.274895 2.914841 1.083542 0.000000 16 H 2.183325 2.814110 2.284278 1.085532 1.745245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4037189 2.3522307 1.8544967 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5528268893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683143175 A.U. after 10 cycles Convg = 0.9359D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D+01 1.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-15 9.18D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376083 -0.000686673 0.000456176 2 1 -0.000092411 -0.000116213 -0.000215111 3 1 -0.000023208 -0.000030880 0.000113697 4 6 0.000530774 0.000160809 0.000152299 5 1 0.000098279 0.000073199 0.000262953 6 6 -0.000401220 0.000250309 -0.000024088 7 1 -0.000121161 0.000022722 0.000050010 8 6 -0.000166591 0.000453683 -0.000595304 9 1 0.000059950 0.000027699 -0.000093200 10 1 -0.000116092 0.000021998 -0.000054990 11 6 -0.000214294 -0.000181017 -0.000718512 12 1 -0.000074863 0.000008096 -0.000401171 13 1 0.000224447 0.000236209 -0.000016368 14 6 0.000228702 -0.000052198 0.000935253 15 1 0.000213748 -0.000156542 -0.000190555 16 1 0.000230024 -0.000031200 0.000338909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935253 RMS 0.000297616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28978 NET REACTION COORDINATE UP TO THIS POINT = 12.49382 # 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 1.440749 -1.807677 0.334972 2 1 0 1.324482 -2.007642 1.384660 3 1 0 2.408318 -2.009483 -0.083795 4 6 0 0.454656 -1.336339 -0.396950 5 1 0 0.618697 -1.148365 -1.443482 6 6 0 -0.226953 1.399217 -0.476953 7 1 0 -0.142170 1.301404 -1.545242 8 6 0 0.538305 2.258780 0.161038 9 1 0 0.483211 2.381966 1.227153 10 1 0 1.254424 2.871801 -0.352399 11 6 0 -0.931304 -1.024816 0.116173 12 1 0 -1.053545 -1.455945 1.102924 13 1 0 -1.658741 -1.501658 -0.533157 14 6 0 -1.249760 0.516710 0.198491 15 1 0 -1.316287 0.802556 1.241616 16 1 0 -2.224310 0.695401 -0.245416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074871 0.000000 3 H 1.073444 1.825120 0.000000 4 C 1.315389 2.093174 2.089973 0.000000 5 H 2.067211 3.038894 2.406869 1.075859 0.000000 6 C 3.704675 4.180818 4.326484 2.820330 2.852976 7 H 3.963234 4.656735 4.427504 2.938106 2.567224 8 C 4.169020 4.507514 4.666365 3.639125 3.766906 9 H 4.389302 4.472271 4.970860 4.057626 4.428757 10 H 4.733361 5.179888 5.023002 4.283697 4.213827 11 C 2.507465 2.768317 3.487497 1.510373 2.202337 12 H 2.633432 2.457388 3.701243 2.130398 3.061892 13 H 3.233285 3.582410 4.123201 2.124224 2.477949 14 C 3.558123 3.795533 4.454534 2.587156 2.993273 15 H 3.903405 3.858930 4.851491 3.224285 3.841876 16 H 4.476036 4.749475 5.366913 3.365678 3.594095 6 7 8 9 10 6 C 0.000000 7 H 1.076103 0.000000 8 C 1.315865 2.071475 0.000000 9 H 2.091436 3.040542 1.074621 0.000000 10 H 2.092485 2.416505 1.073423 1.824744 0.000000 11 C 2.593038 2.965524 3.597745 3.852441 4.492281 12 H 3.366187 3.930186 4.149737 4.136015 5.116060 13 H 3.235468 3.343869 4.410194 4.771707 5.257979 14 C 1.510357 2.209775 2.496675 2.746000 3.481503 15 H 2.120409 3.064960 2.593791 2.394356 3.664862 16 H 2.130352 2.528259 3.200219 3.513351 4.104844 11 12 13 14 15 11 C 0.000000 12 H 1.083740 0.000000 13 H 1.085436 1.745025 0.000000 14 C 1.576228 2.178961 2.185494 0.000000 15 H 2.180396 2.277959 2.928565 1.083625 0.000000 16 H 2.182144 2.795890 2.286860 1.085694 1.745638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4278707 2.3401232 1.8497908 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4922022800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683386208 A.U. after 10 cycles Convg = 0.8337D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-10 2.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 8.60D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402428 -0.000705286 0.000617909 2 1 -0.000108041 -0.000132896 -0.000190129 3 1 -0.000030654 -0.000020627 0.000146414 4 6 0.000576381 0.000245715 0.000170306 5 1 0.000116720 0.000095159 0.000259965 6 6 -0.000568738 0.000291797 -0.000047419 7 1 -0.000170046 0.000040807 0.000081233 8 6 -0.000105433 0.000408802 -0.000722671 9 1 0.000097128 0.000006058 -0.000137605 10 1 -0.000128080 0.000022656 -0.000069939 11 6 -0.000274019 -0.000203487 -0.000968392 12 1 -0.000096196 0.000000215 -0.000476074 13 1 0.000260614 0.000282496 -0.000037602 14 6 0.000304676 -0.000102221 0.001178210 15 1 0.000262770 -0.000191623 -0.000215971 16 1 0.000265346 -0.000037565 0.000411764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178210 RMS 0.000358371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 12.78423 # 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 1.436330 -1.817046 0.343383 2 1 0 1.305287 -2.034577 1.387811 3 1 0 2.409360 -2.013155 -0.065362 4 6 0 0.461342 -1.332167 -0.394436 5 1 0 0.641254 -1.127159 -1.435082 6 6 0 -0.234953 1.403010 -0.477671 7 1 0 -0.168159 1.309398 -1.547706 8 6 0 0.537060 2.263516 0.151023 9 1 0 0.498869 2.382039 1.218427 10 1 0 1.241842 2.882004 -0.371461 11 6 0 -0.932073 -1.025699 0.101347 12 1 0 -1.075907 -1.478519 1.075471 13 1 0 -1.649597 -1.482816 -0.572841 14 6 0 -1.242211 0.514621 0.213345 15 1 0 -1.278139 0.786726 1.261689 16 1 0 -2.228382 0.701807 -0.200704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074859 0.000000 3 H 1.073461 1.825144 0.000000 4 C 1.315327 2.093329 2.089691 0.000000 5 H 2.066646 3.038596 2.405684 1.075797 0.000000 6 C 3.719688 4.203495 4.339651 2.823641 2.843612 7 H 3.990646 4.687267 4.458733 2.950283 2.569950 8 C 4.182903 4.537997 4.673569 3.637609 3.744765 9 H 4.390541 4.492827 4.961433 4.049452 4.401802 10 H 4.757089 5.222243 5.041763 4.285900 4.191108 11 C 2.508814 2.771029 3.488271 1.510407 2.201423 12 H 2.638539 2.465125 3.705998 2.131942 3.061857 13 H 3.236375 3.588862 4.124794 2.123814 2.473449 14 C 3.553613 3.790452 4.449865 2.584979 2.993358 15 H 3.871855 3.827498 4.816435 3.202850 3.823558 16 H 4.480042 4.743205 5.375685 3.377751 3.619892 6 7 8 9 10 6 C 0.000000 7 H 1.076197 0.000000 8 C 1.315953 2.072042 0.000000 9 H 2.091349 3.040885 1.074643 0.000000 10 H 2.092756 2.417591 1.073422 1.824752 0.000000 11 C 2.592271 2.958989 3.602743 3.861107 4.496621 12 H 3.379743 3.934151 4.178408 4.171842 5.145846 13 H 3.215318 3.307791 4.397778 4.770917 5.239525 14 C 1.510400 2.210556 2.495661 2.743865 3.480951 15 H 2.119768 3.065606 2.590258 2.388441 3.661649 16 H 2.131234 2.535370 3.195359 3.503571 4.101813 11 12 13 14 15 11 C 0.000000 12 H 1.083813 0.000000 13 H 1.085506 1.745299 0.000000 14 C 1.575220 2.177964 2.184904 0.000000 15 H 2.179688 2.281866 2.941819 1.083677 0.000000 16 H 2.180810 2.776805 2.290427 1.085822 1.746072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4489320 2.3306326 1.8465110 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4578068471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683683452 A.U. after 10 cycles Convg = 0.5685D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-05 8.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-10 2.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-15 8.28D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452636 -0.000737493 0.000764350 2 1 -0.000126592 -0.000149700 -0.000169986 3 1 -0.000035585 -0.000014213 0.000175485 4 6 0.000635930 0.000316529 0.000196448 5 1 0.000137336 0.000114885 0.000258878 6 6 -0.000728704 0.000344035 -0.000054223 7 1 -0.000215244 0.000058939 0.000104650 8 6 -0.000065546 0.000372687 -0.000854000 9 1 0.000130423 -0.000013297 -0.000174143 10 1 -0.000140303 0.000025749 -0.000087293 11 6 -0.000302262 -0.000200676 -0.001214638 12 1 -0.000115173 -0.000012449 -0.000525562 13 1 0.000280748 0.000315079 -0.000067398 14 6 0.000410456 -0.000161019 0.001399100 15 1 0.000304570 -0.000217716 -0.000219527 16 1 0.000282583 -0.000041341 0.000467859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399100 RMS 0.000419719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 13.07489 # 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 1.431781 -1.825340 0.351990 2 1 0 1.286000 -2.059520 1.390845 3 1 0 2.410305 -2.015717 -0.046248 4 6 0 0.467808 -1.328013 -0.391904 5 1 0 0.663504 -1.106753 -1.426298 6 6 0 -0.243489 1.406799 -0.478218 7 1 0 -0.195883 1.318247 -1.549803 8 6 0 0.536361 2.267206 0.141034 9 1 0 0.516373 2.380136 1.209553 10 1 0 1.229463 2.891188 -0.390462 11 6 0 -0.932810 -1.026204 0.086221 12 1 0 -1.098171 -1.500274 1.046793 13 1 0 -1.640028 -1.462700 -0.612182 14 6 0 -1.234496 0.512126 0.228103 15 1 0 -1.239539 0.769962 1.280690 16 1 0 -2.231552 0.707156 -0.155436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074855 0.000000 3 H 1.073474 1.825163 0.000000 4 C 1.315277 2.093498 2.089428 0.000000 5 H 2.066138 3.038349 2.404593 1.075744 0.000000 6 C 3.733965 4.224701 4.352337 2.827117 2.835390 7 H 4.018488 4.717277 4.490903 2.963766 2.575738 8 C 4.194664 4.565582 4.678693 3.635150 3.722404 9 H 4.388555 4.509517 4.948489 4.039480 4.373529 10 H 4.778891 5.261726 5.058714 4.287398 4.168549 11 C 2.510088 2.773609 3.488998 1.510438 2.200550 12 H 2.643687 2.472934 3.710772 2.133498 3.061787 13 H 3.239930 3.595824 4.126900 2.123590 2.468955 14 C 3.547975 3.783944 4.444078 2.582316 2.993362 15 H 3.838493 3.794265 4.779345 3.180268 3.804132 16 H 4.482302 4.734834 5.382639 3.388861 3.645094 6 7 8 9 10 6 C 0.000000 7 H 1.076290 0.000000 8 C 1.316032 2.072590 0.000000 9 H 2.091255 3.041211 1.074657 0.000000 10 H 2.093012 2.418641 1.073420 1.824752 0.000000 11 C 2.590995 2.952302 3.606663 3.868483 4.499846 12 H 3.392229 3.937067 4.205473 4.206047 5.173831 13 H 3.194103 3.270834 4.383629 4.768247 5.219146 14 C 1.510438 2.211220 2.494759 2.741942 3.480467 15 H 2.119301 3.066191 2.587350 2.383475 3.659006 16 H 2.132155 2.541976 3.191080 3.494731 4.099251 11 12 13 14 15 11 C 0.000000 12 H 1.083876 0.000000 13 H 1.085565 1.745628 0.000000 14 C 1.574040 2.176831 2.184141 0.000000 15 H 2.178773 2.286627 2.954342 1.083718 0.000000 16 H 2.179373 2.757291 2.294950 1.085938 1.746565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4686231 2.3226572 1.8441489 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4411581181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684032706 A.U. after 10 cycles Convg = 0.5586D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-05 8.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 2.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-15 8.37D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516439 -0.000778567 0.000894311 2 1 -0.000145793 -0.000164998 -0.000156204 3 1 -0.000039888 -0.000011015 0.000201889 4 6 0.000697822 0.000372593 0.000223911 5 1 0.000157258 0.000131247 0.000261477 6 6 -0.000881592 0.000399539 -0.000047874 7 1 -0.000256725 0.000076033 0.000123754 8 6 -0.000039741 0.000346324 -0.000978981 9 1 0.000160091 -0.000029892 -0.000204807 10 1 -0.000153370 0.000029525 -0.000103971 11 6 -0.000306697 -0.000177797 -0.001441633 12 1 -0.000130001 -0.000024131 -0.000561568 13 1 0.000293400 0.000340620 -0.000096613 14 6 0.000528844 -0.000225423 0.001589905 15 1 0.000339823 -0.000238391 -0.000215589 16 1 0.000293007 -0.000045666 0.000511994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589905 RMS 0.000477830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 13.36560 # 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 1.427050 -1.833023 0.360700 2 1 0 1.266528 -2.083147 1.393651 3 1 0 2.411042 -2.017780 -0.026593 4 6 0 0.474114 -1.323939 -0.389364 5 1 0 0.685511 -1.087024 -1.417132 6 6 0 -0.252455 1.410639 -0.478541 7 1 0 -0.224935 1.327774 -1.551379 8 6 0 0.535949 2.270251 0.131055 9 1 0 0.535159 2.376937 1.200412 10 1 0 1.217014 2.899786 -0.409377 11 6 0 -0.933379 -1.026303 0.070954 12 1 0 -1.119976 -1.521007 1.017190 13 1 0 -1.630013 -1.441491 -0.650775 14 6 0 -1.226577 0.509271 0.242672 15 1 0 -1.200773 0.752461 1.298473 16 1 0 -2.233681 0.711394 -0.110017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074856 0.000000 3 H 1.073486 1.825179 0.000000 4 C 1.315238 2.093671 2.089189 0.000000 5 H 2.065692 3.038147 2.403615 1.075696 0.000000 6 C 3.747853 4.244873 4.364920 2.830860 2.828259 7 H 4.046695 4.746793 4.523945 2.978343 2.584218 8 C 4.205194 4.591293 4.682739 3.632198 3.700074 9 H 4.384558 4.523781 4.933358 4.028350 4.344326 10 H 4.799647 5.299338 5.074907 4.288607 4.146410 11 C 2.511250 2.775975 3.489656 1.510469 2.199748 12 H 2.648712 2.480549 3.715422 2.135030 3.061707 13 H 3.243766 3.602964 4.129388 2.123559 2.464671 14 C 3.541470 3.776368 4.437428 2.579239 2.993189 15 H 3.803893 3.759961 4.740807 3.156815 3.783686 16 H 4.482922 4.724610 5.387839 3.398936 3.669406 6 7 8 9 10 6 C 0.000000 7 H 1.076386 0.000000 8 C 1.316101 2.073112 0.000000 9 H 2.091160 3.041519 1.074665 0.000000 10 H 2.093247 2.419630 1.073420 1.824751 0.000000 11 C 2.589264 2.945426 3.609682 3.874832 4.502120 12 H 3.403579 3.938807 4.230953 4.238751 5.200003 13 H 3.172062 3.233289 4.368030 4.763954 5.197165 14 C 1.510472 2.211753 2.493995 2.740285 3.480068 15 H 2.119029 3.066741 2.585103 2.379496 3.656973 16 H 2.133075 2.548040 3.187319 3.486794 4.097069 11 12 13 14 15 11 C 0.000000 12 H 1.083934 0.000000 13 H 1.085621 1.746015 0.000000 14 C 1.572717 2.175608 2.183227 0.000000 15 H 2.177683 2.292227 2.966014 1.083755 0.000000 16 H 2.177872 2.737617 2.300380 1.086049 1.747120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4879832 2.3155576 1.8424006 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4372094596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684428968 A.U. after 10 cycles Convg = 0.7351D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-01 1.00D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-10 2.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 1.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-15 8.41D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586958 -0.000825612 0.001005729 2 1 -0.000164280 -0.000178097 -0.000147550 3 1 -0.000044553 -0.000010613 0.000225668 4 6 0.000756103 0.000414133 0.000249153 5 1 0.000175006 0.000143877 0.000266547 6 6 -0.001024547 0.000455245 -0.000030111 7 1 -0.000294041 0.000091844 0.000141444 8 6 -0.000025073 0.000328587 -0.001091644 9 1 0.000186009 -0.000043906 -0.000231992 10 1 -0.000166940 0.000033312 -0.000118462 11 6 -0.000291136 -0.000139313 -0.001639419 12 1 -0.000139791 -0.000032518 -0.000588449 13 1 0.000302060 0.000361278 -0.000121062 14 6 0.000648842 -0.000291876 0.001744963 15 1 0.000368217 -0.000254747 -0.000210386 16 1 0.000301082 -0.000051594 0.000545570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744963 RMS 0.000530077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 13.65633 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422101 -1.840389 0.369465 2 1 0 1.246781 -2.105887 1.396161 3 1 0 2.411502 -2.019730 -0.006456 4 6 0 0.480310 -1.319977 -0.386827 5 1 0 0.707348 -1.067882 -1.407577 6 6 0 -0.261796 1.414572 -0.478601 7 1 0 -0.255107 1.337893 -1.552330 8 6 0 0.535670 2.272897 0.121068 9 1 0 0.554919 2.372842 1.190909 10 1 0 1.204319 2.908064 -0.428210 11 6 0 -0.933691 -1.025992 0.055641 12 1 0 -1.141094 -1.540624 0.986863 13 1 0 -1.619542 -1.419334 -0.688392 14 6 0 -1.218438 0.506093 0.257001 15 1 0 -1.162023 0.734374 1.314974 16 1 0 -2.234711 0.714506 -0.064704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074863 0.000000 3 H 1.073496 1.825193 0.000000 4 C 1.315210 2.093843 2.088981 0.000000 5 H 2.065313 3.037991 2.402769 1.075653 0.000000 6 C 3.761582 4.264290 4.377656 2.834943 2.822200 7 H 4.075267 4.775865 4.557868 2.993912 2.595193 8 C 4.215043 4.615766 4.686327 3.629018 3.677912 9 H 4.379279 4.536498 4.916835 4.016432 4.314388 10 H 4.819909 5.335713 5.091004 4.289783 4.124838 11 C 2.512267 2.778062 3.490228 1.510498 2.199039 12 H 2.653490 2.487770 3.719834 2.136507 3.061628 13 H 3.247760 3.610059 4.132170 2.123721 2.460724 14 C 3.534272 3.767948 4.430086 2.575809 2.992803 15 H 3.768433 3.725052 4.701207 3.132689 3.762307 16 H 4.481993 4.712698 5.391357 3.407964 3.692685 6 7 8 9 10 6 C 0.000000 7 H 1.076484 0.000000 8 C 1.316160 2.073601 0.000000 9 H 2.091068 3.041812 1.074672 0.000000 10 H 2.093455 2.420539 1.073422 1.824754 0.000000 11 C 2.587124 2.938367 3.611921 3.880318 4.503554 12 H 3.413785 3.939331 4.254889 4.270048 5.224387 13 H 3.149367 3.195368 4.351177 4.758219 5.173806 14 C 1.510499 2.212142 2.493385 2.738929 3.479760 15 H 2.118959 3.067273 2.583530 2.376523 3.655570 16 H 2.133962 2.553522 3.184039 3.479752 4.095212 11 12 13 14 15 11 C 0.000000 12 H 1.083991 0.000000 13 H 1.085677 1.746454 0.000000 14 C 1.571277 2.174335 2.182183 0.000000 15 H 2.176452 2.298632 2.976786 1.083790 0.000000 16 H 2.176342 2.717977 2.306663 1.086158 1.747731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5076800 2.3089362 1.8410686 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4426433774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684865681 A.U. after 10 cycles Convg = 0.8577D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-01 9.87D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 7.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 2.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-15 8.38D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659549 -0.000876358 0.001096541 2 1 -0.000181167 -0.000188590 -0.000142934 3 1 -0.000049959 -0.000012719 0.000246536 4 6 0.000808201 0.000441603 0.000270335 5 1 0.000189796 0.000152597 0.000272935 6 6 -0.001154220 0.000509543 -0.000002575 7 1 -0.000326568 0.000106277 0.000159382 8 6 -0.000019744 0.000318058 -0.001188290 9 1 0.000207905 -0.000055524 -0.000257128 10 1 -0.000180473 0.000036757 -0.000129926 11 6 -0.000258267 -0.000089564 -0.001801588 12 1 -0.000144147 -0.000036800 -0.000607550 13 1 0.000308039 0.000377353 -0.000138838 14 6 0.000762676 -0.000356585 0.001860786 15 1 0.000389138 -0.000266804 -0.000206417 16 1 0.000308340 -0.000059245 0.000568733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860786 RMS 0.000574667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 13.94704 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416907 -1.847637 0.378252 2 1 0 1.226688 -2.128026 1.398326 3 1 0 2.411634 -2.021837 0.014129 4 6 0 0.486441 -1.316147 -0.384299 5 1 0 0.729078 -1.049268 -1.397631 6 6 0 -0.271482 1.418633 -0.478371 7 1 0 -0.286280 1.348569 -1.552573 8 6 0 0.535428 2.275302 0.111053 9 1 0 0.575470 2.368099 1.180967 10 1 0 1.191259 2.916196 -0.446962 11 6 0 -0.933682 -1.025276 0.040348 12 1 0 -1.161360 -1.559077 0.955976 13 1 0 -1.608611 -1.396371 -0.724880 14 6 0 -1.210080 0.502632 0.271051 15 1 0 -1.123443 0.715839 1.330161 16 1 0 -2.234628 0.716493 -0.019701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073506 1.825205 0.000000 4 C 1.315192 2.094007 2.088806 0.000000 5 H 2.065009 3.037879 2.402073 1.075611 0.000000 6 C 3.775311 4.283140 4.390729 2.839422 2.817214 7 H 4.104224 4.804538 4.592704 3.010427 2.608559 8 C 4.224574 4.639419 4.689877 3.625780 3.656008 9 H 4.373190 4.548238 4.899443 4.003954 4.283825 10 H 4.840041 5.371268 5.107455 4.291086 4.103936 11 C 2.513110 2.779813 3.490696 1.510523 2.198438 12 H 2.657911 2.494424 3.723911 2.137897 3.061557 13 H 3.251815 3.616939 4.135181 2.124071 2.457207 14 C 3.526515 3.758849 4.422190 2.572085 2.992194 15 H 3.732414 3.689896 4.660856 3.108065 3.740092 16 H 4.479602 4.699234 5.393269 3.415959 3.714856 6 7 8 9 10 6 C 0.000000 7 H 1.076586 0.000000 8 C 1.316209 2.074052 0.000000 9 H 2.090984 3.042087 1.074676 0.000000 10 H 2.093632 2.421353 1.073425 1.824763 0.000000 11 C 2.584621 2.931155 3.613461 3.885041 4.504226 12 H 3.422863 3.938654 4.277318 4.299990 5.247011 13 H 3.126168 3.157267 4.333229 4.751179 5.149248 14 C 1.510515 2.212379 2.492941 2.737901 3.479550 15 H 2.119090 3.067791 2.582634 2.374558 3.654803 16 H 2.134788 2.558374 3.181225 3.473623 4.093647 11 12 13 14 15 11 C 0.000000 12 H 1.084046 0.000000 13 H 1.085733 1.746936 0.000000 14 C 1.569752 2.173048 2.181036 0.000000 15 H 2.175111 2.305796 2.986639 1.083825 0.000000 16 H 2.174817 2.698531 2.313735 1.086266 1.748388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5281708 2.3025269 1.8400114 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4550223830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685335188 A.U. after 10 cycles Convg = 0.9256D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-01 9.71D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 7.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 2.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-15 8.29D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730402 -0.000928941 0.001165049 2 1 -0.000195808 -0.000196255 -0.000141496 3 1 -0.000056154 -0.000017085 0.000264065 4 6 0.000853054 0.000455694 0.000286719 5 1 0.000201223 0.000157397 0.000279631 6 6 -0.001267495 0.000561335 0.000032774 7 1 -0.000353652 0.000119239 0.000178224 8 6 -0.000022232 0.000313379 -0.001266415 9 1 0.000225438 -0.000064881 -0.000280861 10 1 -0.000193389 0.000039640 -0.000137889 11 6 -0.000210450 -0.000032632 -0.001924057 12 1 -0.000143105 -0.000037037 -0.000618874 13 1 0.000311609 0.000388375 -0.000149437 14 6 0.000864509 -0.000415851 0.001935483 15 1 0.000402085 -0.000274154 -0.000204177 16 1 0.000314767 -0.000068224 0.000581260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935483 RMS 0.000610362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 14.23776 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411447 -1.854915 0.387036 2 1 0 1.206186 -2.149776 1.400104 3 1 0 2.411403 -2.024307 0.035144 4 6 0 0.492551 -1.312459 -0.381784 5 1 0 0.750761 -1.031135 -1.387286 6 6 0 -0.281496 1.422853 -0.477830 7 1 0 -0.318393 1.359801 -1.552040 8 6 0 0.535158 2.277573 0.100995 9 1 0 0.596702 2.362870 1.170517 10 1 0 1.177745 2.924306 -0.465637 11 6 0 -0.933299 -1.024166 0.025128 12 1 0 -1.180650 -1.576351 0.924673 13 1 0 -1.597218 -1.372739 -0.760140 14 6 0 -1.201512 0.498922 0.284793 15 1 0 -1.085163 0.696990 1.344029 16 1 0 -2.233451 0.717371 0.024823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074888 0.000000 3 H 1.073514 1.825215 0.000000 4 C 1.315185 2.094158 2.088671 0.000000 5 H 2.064785 3.037814 2.401546 1.075570 0.000000 6 C 3.789171 4.301572 4.404289 2.844347 2.813312 7 H 4.133613 4.832870 4.628512 3.027888 2.624273 8 C 4.234047 4.662551 4.693698 3.622599 3.634421 9 H 4.366618 4.559403 4.881550 3.991056 4.252688 10 H 4.860310 5.406303 5.124594 4.292633 4.083781 11 C 2.513753 2.781178 3.491047 1.510543 2.197958 12 H 2.661883 2.500367 3.727569 2.139175 3.061497 13 H 3.255853 3.623468 4.138364 2.124600 2.454183 14 C 3.518317 3.749204 4.413860 2.568127 2.991370 15 H 3.696095 3.654792 4.620023 3.083099 3.717138 16 H 4.475839 4.684339 5.393660 3.422956 3.735886 6 7 8 9 10 6 C 0.000000 7 H 1.076691 0.000000 8 C 1.316248 2.074459 0.000000 9 H 2.090911 3.042344 1.074681 0.000000 10 H 2.093775 2.422060 1.073430 1.824779 0.000000 11 C 2.581805 2.923845 3.614361 3.889065 4.504197 12 H 3.430848 3.936825 4.298276 4.328612 5.267912 13 H 3.102605 3.119179 4.314320 4.742941 5.123646 14 C 1.510520 2.212458 2.492670 2.737221 3.479439 15 H 2.119417 3.068301 2.582405 2.373590 3.654665 16 H 2.135531 2.562550 3.178873 3.468435 4.092355 11 12 13 14 15 11 C 0.000000 12 H 1.084100 0.000000 13 H 1.085789 1.747451 0.000000 14 C 1.568171 2.171783 2.179813 0.000000 15 H 2.173693 2.313668 2.995581 1.083858 0.000000 16 H 2.173326 2.679418 2.321533 1.086371 1.749081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5497982 2.2961342 1.8391161 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4723102158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685829340 A.U. after 10 cycles Convg = 0.9601D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D+01 1.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-01 9.53D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-05 7.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-10 2.93D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-15 8.15D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796205 -0.000981759 0.001210083 2 1 -0.000207649 -0.000200960 -0.000142759 3 1 -0.000063071 -0.000023450 0.000277859 4 6 0.000890444 0.000457311 0.000298368 5 1 0.000209053 0.000158342 0.000286074 6 6 -0.001361847 0.000609797 0.000073554 7 1 -0.000374707 0.000130633 0.000198269 8 6 -0.000031080 0.000313226 -0.001324342 9 1 0.000238280 -0.000072101 -0.000303573 10 1 -0.000205169 0.000041749 -0.000142014 11 6 -0.000150457 0.000027518 -0.002004573 12 1 -0.000136959 -0.000033518 -0.000622411 13 1 0.000312901 0.000393902 -0.000152844 14 6 0.000949532 -0.000466226 0.001968832 15 1 0.000406824 -0.000276441 -0.000203699 16 1 0.000320110 -0.000078023 0.000583176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004573 RMS 0.000636427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 14.52849 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00112 0.29076 3 -0.00424 0.58145 4 -0.00887 0.87213 5 -0.01444 1.16281 6 -0.02047 1.45348 7 -0.02661 1.74415 8 -0.03260 2.03483 9 -0.03823 2.32549 10 -0.04337 2.61612 11 -0.04792 2.90665 12 -0.05185 3.19706 13 -0.05521 3.48740 14 -0.05810 3.77780 15 -0.06061 4.06834 16 -0.06281 4.35899 17 -0.06474 4.64969 18 -0.06644 4.94043 19 -0.06793 5.23117 20 -0.06924 5.52192 21 -0.07040 5.81266 22 -0.07142 6.10337 23 -0.07232 6.39408 24 -0.07312 6.68477 25 -0.07385 6.97547 26 -0.07451 7.26617 27 -0.07512 7.55689 28 -0.07568 7.84763 29 -0.07620 8.13838 30 -0.07668 8.42914 31 -0.07712 8.71990 32 -0.07754 9.01067 33 -0.07791 9.30143 34 -0.07826 9.59219 35 -0.07857 9.88295 36 -0.07885 10.17371 37 -0.07911 10.46444 38 -0.07933 10.75519 39 -0.07953 11.04590 40 -0.07970 11.33644 41 -0.07985 11.62650 42 -0.07999 11.91540 43 -0.08015 12.20404 44 -0.08034 12.49382 45 -0.08059 12.78423 46 -0.08088 13.07489 47 -0.08123 13.36560 48 -0.08163 13.65633 49 -0.08206 13.94704 50 -0.08253 14.23776 51 -0.08303 14.52849 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411447 -1.854915 0.387036 2 1 0 1.206186 -2.149776 1.400104 3 1 0 2.411403 -2.024307 0.035144 4 6 0 0.492551 -1.312459 -0.381784 5 1 0 0.750761 -1.031135 -1.387286 6 6 0 -0.281496 1.422853 -0.477830 7 1 0 -0.318393 1.359801 -1.552040 8 6 0 0.535158 2.277573 0.100995 9 1 0 0.596702 2.362870 1.170517 10 1 0 1.177745 2.924306 -0.465637 11 6 0 -0.933299 -1.024166 0.025128 12 1 0 -1.180650 -1.576351 0.924673 13 1 0 -1.597218 -1.372739 -0.760140 14 6 0 -1.201512 0.498922 0.284793 15 1 0 -1.085163 0.696990 1.344029 16 1 0 -2.233451 0.717371 0.024823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074888 0.000000 3 H 1.073514 1.825215 0.000000 4 C 1.315185 2.094158 2.088671 0.000000 5 H 2.064785 3.037814 2.401546 1.075570 0.000000 6 C 3.789171 4.301572 4.404289 2.844347 2.813312 7 H 4.133613 4.832870 4.628512 3.027888 2.624273 8 C 4.234047 4.662551 4.693698 3.622599 3.634421 9 H 4.366618 4.559403 4.881550 3.991056 4.252688 10 H 4.860310 5.406303 5.124594 4.292633 4.083781 11 C 2.513753 2.781178 3.491047 1.510543 2.197958 12 H 2.661883 2.500367 3.727569 2.139175 3.061497 13 H 3.255853 3.623468 4.138364 2.124600 2.454183 14 C 3.518317 3.749204 4.413860 2.568127 2.991370 15 H 3.696095 3.654792 4.620023 3.083099 3.717138 16 H 4.475839 4.684339 5.393660 3.422956 3.735886 6 7 8 9 10 6 C 0.000000 7 H 1.076691 0.000000 8 C 1.316248 2.074459 0.000000 9 H 2.090911 3.042344 1.074681 0.000000 10 H 2.093775 2.422060 1.073430 1.824779 0.000000 11 C 2.581805 2.923845 3.614361 3.889065 4.504197 12 H 3.430848 3.936825 4.298276 4.328612 5.267912 13 H 3.102605 3.119179 4.314320 4.742941 5.123646 14 C 1.510520 2.212458 2.492670 2.737221 3.479439 15 H 2.119417 3.068301 2.582405 2.373590 3.654665 16 H 2.135531 2.562550 3.178873 3.468435 4.092355 11 12 13 14 15 11 C 0.000000 12 H 1.084100 0.000000 13 H 1.085789 1.747451 0.000000 14 C 1.568171 2.171783 2.179813 0.000000 15 H 2.173693 2.313668 2.995581 1.083858 0.000000 16 H 2.173326 2.679418 2.321533 1.086371 1.749081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5497982 2.2961342 1.8391161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17082 -11.16896 -11.16871 -11.16837 -11.15523 Alpha occ. eigenvalues -- -11.15311 -1.09651 -1.04728 -0.97447 -0.86660 Alpha occ. eigenvalues -- -0.77290 -0.73491 -0.65893 -0.62561 -0.60702 Alpha occ. eigenvalues -- -0.58482 -0.55967 -0.52432 -0.49491 -0.48062 Alpha occ. eigenvalues -- -0.45788 -0.35927 -0.35729 Alpha virt. eigenvalues -- 0.18210 0.20551 0.27605 0.28282 0.31243 Alpha virt. eigenvalues -- 0.31863 0.32839 0.33846 0.35978 0.37695 Alpha virt. eigenvalues -- 0.40341 0.42033 0.45524 0.47489 0.56252 Alpha virt. eigenvalues -- 0.59525 0.62037 0.84044 0.92817 0.93380 Alpha virt. eigenvalues -- 0.95388 0.96889 1.01512 1.02758 1.05486 Alpha virt. eigenvalues -- 1.09096 1.09799 1.10860 1.12276 1.13457 Alpha virt. eigenvalues -- 1.19198 1.19788 1.28311 1.30678 1.34422 Alpha virt. eigenvalues -- 1.34735 1.36210 1.38131 1.40524 1.41550 Alpha virt. eigenvalues -- 1.42838 1.45777 1.60099 1.65715 1.71839 Alpha virt. eigenvalues -- 1.75769 1.82178 1.96430 2.18723 2.25489 Alpha virt. eigenvalues -- 2.59460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192712 0.399849 0.396774 0.546479 -0.041911 -0.000518 2 H 0.399849 0.473257 -0.021902 -0.054962 0.002361 0.000018 3 H 0.396774 -0.021902 0.467428 -0.051156 -0.002239 0.000005 4 C 0.546479 -0.054962 -0.051156 5.267525 0.400272 -0.014520 5 H -0.041911 0.002361 -0.002239 0.400272 0.459287 0.001358 6 C -0.000518 0.000018 0.000005 -0.014520 0.001358 5.278556 7 H -0.000010 0.000001 -0.000001 -0.000286 0.000567 0.398669 8 C -0.000191 -0.000008 0.000004 0.000852 0.000081 0.548073 9 H -0.000004 0.000000 0.000000 0.000035 0.000002 -0.055002 10 H 0.000007 0.000000 0.000000 0.000030 0.000001 -0.051117 11 C -0.078518 -0.001772 0.002570 0.270415 -0.040965 -0.070997 12 H 0.000703 0.002121 0.000037 -0.048099 0.002190 0.003192 13 H 0.001783 0.000037 -0.000063 -0.049233 -0.001188 0.001585 14 C 0.001565 0.000005 -0.000068 -0.075826 -0.000256 0.274385 15 H 0.000391 0.000011 -0.000001 0.001786 -0.000002 -0.053028 16 H -0.000038 -0.000001 0.000000 0.003685 -0.000009 -0.048991 7 8 9 10 11 12 1 C -0.000010 -0.000191 -0.000004 0.000007 -0.078518 0.000703 2 H 0.000001 -0.000008 0.000000 0.000000 -0.001772 0.002121 3 H -0.000001 0.000004 0.000000 0.000000 0.002570 0.000037 4 C -0.000286 0.000852 0.000035 0.000030 0.270415 -0.048099 5 H 0.000567 0.000081 0.000002 0.000001 -0.040965 0.002190 6 C 0.398669 0.548073 -0.055002 -0.051117 -0.070997 0.003192 7 H 0.460651 -0.040354 0.002287 -0.001969 0.000541 -0.000015 8 C -0.040354 5.185790 0.400355 0.395498 0.000684 -0.000052 9 H 0.002287 0.400355 0.468443 -0.021715 0.000029 -0.000003 10 H -0.001969 0.395498 -0.021715 0.468518 -0.000072 0.000001 11 C 0.000541 0.000684 0.000029 -0.000072 5.451953 0.392481 12 H -0.000015 -0.000052 -0.000003 0.000001 0.392481 0.490067 13 H 0.000395 -0.000019 0.000000 0.000001 0.387934 -0.023812 14 C -0.039578 -0.082110 -0.001948 0.002736 0.231519 -0.038520 15 H 0.002259 0.001381 0.002566 0.000087 -0.040860 -0.003957 16 H -0.000446 0.000927 0.000082 -0.000066 -0.045101 0.000788 13 14 15 16 1 C 0.001783 0.001565 0.000391 -0.000038 2 H 0.000037 0.000005 0.000011 -0.000001 3 H -0.000063 -0.000068 -0.000001 0.000000 4 C -0.049233 -0.075826 0.001786 0.003685 5 H -0.001188 -0.000256 -0.000002 -0.000009 6 C 0.001585 0.274385 -0.053028 -0.048991 7 H 0.000395 -0.039578 0.002259 -0.000446 8 C -0.000019 -0.082110 0.001381 0.000927 9 H 0.000000 -0.001948 0.002566 0.000082 10 H 0.000001 0.002736 0.000087 -0.000066 11 C 0.387934 0.231519 -0.040860 -0.045101 12 H -0.023812 -0.038520 -0.003957 0.000788 13 H 0.511239 -0.045735 0.002639 -0.003099 14 C -0.045735 5.439201 0.393886 0.384968 15 H 0.002639 0.393886 0.496057 -0.023476 16 H -0.003099 0.384968 -0.023476 0.509017 Mulliken atomic charges: 1 1 C -0.419073 2 H 0.200985 3 H 0.208612 4 C -0.196996 5 H 0.220453 6 C -0.211669 7 H 0.217291 8 C -0.410910 9 H 0.204874 10 H 0.208061 11 C -0.459840 12 H 0.222878 13 H 0.217536 14 C -0.444224 15 H 0.220262 16 H 0.221760 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009476 4 C 0.023456 6 C 0.005622 8 C 0.002025 11 C -0.019426 14 C -0.002201 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131713 2 H 0.033389 3 H 0.031495 4 C 0.015238 5 H 0.015433 6 C 0.009544 7 H 0.017409 8 C -0.130071 9 H 0.036438 10 H 0.032910 11 C 0.103927 12 H -0.032684 13 H -0.033339 14 C 0.100435 15 H -0.026066 16 H -0.042345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066829 2 H 0.000000 3 H 0.000000 4 C 0.030671 5 H 0.000000 6 C 0.026953 7 H 0.000000 8 C -0.060723 9 H 0.000000 10 H 0.000000 11 C 0.037904 12 H 0.000000 13 H 0.000000 14 C 0.032025 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.6237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3340 Y= -0.0066 Z= -0.0772 Tot= 0.3429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3661 YY= -41.5863 ZZ= -36.5030 XY= 1.0326 XZ= -0.1358 YZ= -0.7371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4523 YY= -2.7678 ZZ= 2.3155 XY= 1.0326 XZ= -0.1358 YZ= -0.7371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2373 YYY= 4.6070 ZZZ= -0.7285 XYY= 5.9922 XXY= -2.7473 XXZ= -1.5545 XZZ= 0.4168 YZZ= 0.3719 YYZ= 3.0172 XYZ= -0.7384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.8446 YYYY= -651.4421 ZZZZ= -95.6781 XXXY= 29.5966 XXXZ= -3.3068 YYYX= 59.3974 YYYZ= 5.4155 ZZZX= -2.6998 ZZZY= 10.7157 XXYY= -142.0484 XXZZ= -63.9279 YYZZ= -111.9807 XXYZ= 3.5667 YYXZ= -0.3098 ZZXY= 13.3779 N-N= 2.194723102158D+02 E-N=-9.772079268731D+02 KE= 2.312680331948D+02 Exact polarizability: 59.768 2.639 55.270 6.043 -3.191 52.988 Approx polarizability: 50.464 3.532 40.723 7.151 -2.126 49.820 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796205 -0.000981759 0.001210083 2 1 -0.000207649 -0.000200960 -0.000142759 3 1 -0.000063071 -0.000023450 0.000277859 4 6 0.000890444 0.000457311 0.000298368 5 1 0.000209053 0.000158342 0.000286074 6 6 -0.001361847 0.000609797 0.000073554 7 1 -0.000374707 0.000130633 0.000198269 8 6 -0.000031080 0.000313226 -0.001324342 9 1 0.000238280 -0.000072101 -0.000303573 10 1 -0.000205169 0.000041749 -0.000142014 11 6 -0.000150457 0.000027518 -0.002004573 12 1 -0.000136959 -0.000033518 -0.000622411 13 1 0.000312901 0.000393902 -0.000152844 14 6 0.000949532 -0.000466226 0.001968832 15 1 0.000406824 -0.000276441 -0.000203699 16 1 0.000320110 -0.000078023 0.000583176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004573 RMS 0.000636427 B after Tr= -2.636226 1.459771 -0.554931 Rot= 0.999880 0.015113 0.002988 0.001758 Ang= 1.78 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 C,4,B10,1,A9,8,D8,0 H,11,B11,4,A10,1,D9,0 H,11,B12,4,A11,1,D10,0 C,6,B13,4,A12,1,D11,0 H,14,B14,6,A13,4,D12,0 H,14,B15,6,A14,4,D13,0 Variables: B1=1.0748877 B2=1.07351414 B3=1.31518478 B4=1.07556956 B5=2.84434702 B6=1.07669147 B7=1.31624834 B8=1.07468073 B9=1.0734303 B10=1.5105427 B11=1.0841 B12=1.08578894 B13=1.51052032 B14=1.08385797 B15=1.08637135 A1=116.32953501 A2=121.61912529 A3=119.11996132 A4=127.33831612 A5=89.2378888 A6=116.1533202 A7=121.64888372 A8=122.04027813 A9=125.50366877 A10=109.97930734 A11=108.72865665 A12=63.92704323 A13=108.43602955 A14=109.5569215 D1=179.80765096 D2=-0.06366757 D3=-96.4607781 D4=138.03037289 D5=14.7763815 D6=-74.50469214 D7=105.27632717 D8=-88.02392214 D9=-16.34595166 D10=-133.54173694 D11=-101.69022877 D12=107.23779392 D13=-135.82662681 This type of calculation cannot be archived. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 13 minutes 28.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 16 11:28:19 2010.