Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70749/Gau-15900.inp -scrdir=/home/scan-user-1/run/70749/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15901. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 31-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3756091.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97648 -1.20648 -0.25673 C -1.41261 -0.00035 0.27736 H -1.30025 -2.12604 0.1986 H -0.82193 -1.27847 -1.31734 H -1.80323 -0.00048 1.27982 C -0.97709 1.20602 -0.2567 H -1.30143 2.12539 0.19863 H -0.82256 1.27814 -1.3173 C 0.97709 -1.20601 0.25672 C 1.41261 0.00034 -0.27736 H 1.30141 -2.12539 -0.19859 H 0.82256 -1.27812 1.31732 H 1.80324 0.00045 -1.27982 C 0.97649 1.20649 0.25671 H 1.30027 2.12603 -0.19864 H 0.82193 1.27849 1.31731 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 DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976483 -1.206482 -0.256733 2 6 0 -1.412608 -0.000349 0.277364 3 1 0 -1.300253 -2.126042 0.198601 4 1 0 -0.821932 -1.278469 -1.317337 5 1 0 -1.803235 -0.000480 1.279824 6 6 0 -0.977094 1.206018 -0.256696 7 1 0 -1.301426 2.125386 0.198627 8 1 0 -0.822564 1.278137 -1.317302 9 6 0 0.977087 -1.206014 0.256716 10 6 0 1.412609 0.000342 -0.277363 11 1 0 1.301413 -2.125394 -0.198590 12 1 0 0.822558 -1.278117 1.317324 13 1 0 1.803241 0.000447 -1.279821 14 6 0 0.976489 1.206486 0.256712 15 1 0 1.300268 2.126035 -0.198638 16 1 0 0.821933 1.278490 1.317314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389324 0.000000 3 H 1.075986 2.130117 0.000000 4 H 1.074221 2.127337 1.801455 0.000000 5 H 2.121076 1.075879 2.437221 3.056380 0.000000 6 C 2.412500 1.389321 3.378513 2.705866 2.121094 7 H 3.378503 2.130096 4.251428 3.756899 2.437233 8 H 2.705888 2.127355 3.756938 2.556607 3.056410 9 C 2.019918 2.676696 2.456850 2.391520 3.198476 10 C 2.676679 2.879162 3.479608 2.776703 3.573021 11 H 2.456948 3.479692 2.631811 2.545088 4.042252 12 H 2.391513 2.776720 2.544964 3.105767 2.920368 13 H 3.198477 3.573025 4.042198 2.920371 4.422493 14 C 3.146449 2.676689 4.036419 3.447746 3.198498 15 H 4.036414 3.479624 5.000067 4.164837 4.042232 16 H 3.447754 2.776706 4.164857 4.022651 2.920389 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074227 1.801438 0.000000 9 C 3.146477 4.036486 3.447794 0.000000 10 C 2.676707 3.479707 2.776730 1.389322 0.000000 11 H 4.036493 5.000168 4.164952 1.075988 2.130100 12 H 3.447784 4.164928 4.022700 1.074229 2.127357 13 H 3.198507 4.042293 2.920402 2.121090 1.075879 14 C 2.019920 2.456959 2.391495 2.412500 1.389323 15 H 2.456864 2.631849 2.544947 3.378511 2.130114 16 H 2.391497 2.545063 3.105732 2.705864 2.127335 11 12 13 14 15 11 H 0.000000 12 H 1.801436 0.000000 13 H 2.437230 3.056408 0.000000 14 C 3.378505 2.705891 2.121081 0.000000 15 H 4.251429 3.756940 2.437224 1.075986 0.000000 16 H 3.756899 2.556607 3.056382 1.074220 1.801457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904707 4.0347703 2.4718526 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682430255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321979 A.U. after 10 cycles Convg = 0.5294D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.98D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.36D-07. Inverted reduced A of dimension 229 with in-core refinement. 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61255 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95875 2.00077 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.438452 0.387647 0.397046 -0.042445 -0.112801 2 C 0.438452 5.303549 -0.044478 -0.049702 0.407689 0.438454 3 H 0.387647 -0.044478 0.471733 -0.024074 -0.002382 0.003386 4 H 0.397046 -0.049702 -0.024074 0.474415 0.002277 0.000550 5 H -0.042445 0.407689 -0.002382 0.002277 0.468946 -0.042442 6 C -0.112801 0.438454 0.003386 0.000550 -0.042442 5.373448 7 H 0.003386 -0.044481 -0.000062 -0.000042 -0.002382 0.387649 8 H 0.000550 -0.049699 -0.000042 0.001855 0.002277 0.397044 9 C 0.093276 -0.055846 -0.010563 -0.021048 0.000219 -0.018449 10 C -0.055851 -0.052679 0.001084 -0.006385 0.000011 -0.055845 11 H -0.010560 0.001084 -0.000291 -0.000567 -0.000017 0.000187 12 H -0.021051 -0.006385 -0.000567 0.000964 0.000402 0.000462 13 H 0.000218 0.000011 -0.000017 0.000402 0.000004 0.000219 14 C -0.018451 -0.055849 0.000187 0.000461 0.000218 0.093271 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000017 -0.010563 16 H 0.000462 -0.006386 -0.000011 -0.000005 0.000402 -0.021050 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093276 -0.055851 -0.010560 -0.021051 2 C -0.044481 -0.049699 -0.055846 -0.052679 0.001084 -0.006385 3 H -0.000062 -0.000042 -0.010563 0.001084 -0.000291 -0.000567 4 H -0.000042 0.001855 -0.021048 -0.006385 -0.000567 0.000964 5 H -0.002382 0.002277 0.000219 0.000011 -0.000017 0.000402 6 C 0.387649 0.397044 -0.018449 -0.055845 0.000187 0.000462 7 H 0.471739 -0.024077 0.000187 0.001084 0.000000 -0.000011 8 H -0.024077 0.474420 0.000462 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000462 5.373448 0.438451 0.387648 0.397044 10 C 0.001084 -0.006385 0.438451 5.303549 -0.044480 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044480 0.471739 -0.024077 12 H -0.000011 -0.000005 0.397044 -0.049699 -0.024077 0.474421 13 H -0.000017 0.000401 -0.042443 0.407689 -0.002382 0.002277 14 C -0.010559 -0.021051 -0.112800 0.438455 0.003386 0.000550 15 H -0.000291 -0.000567 0.003386 -0.044479 -0.000062 -0.000042 16 H -0.000567 0.000964 0.000551 -0.049702 -0.000042 0.001855 13 14 15 16 1 C 0.000218 -0.018451 0.000187 0.000462 2 C 0.000011 -0.055849 0.001084 -0.006386 3 H -0.000017 0.000187 0.000000 -0.000011 4 H 0.000402 0.000461 -0.000011 -0.000005 5 H 0.000004 0.000218 -0.000017 0.000402 6 C 0.000219 0.093271 -0.010563 -0.021050 7 H -0.000017 -0.010559 -0.000291 -0.000567 8 H 0.000401 -0.021051 -0.000567 0.000964 9 C -0.042443 -0.112800 0.003386 0.000551 10 C 0.407689 0.438455 -0.044479 -0.049702 11 H -0.002382 0.003386 -0.000062 -0.000042 12 H 0.002277 0.000550 -0.000042 0.001855 13 H 0.468946 -0.042444 -0.002382 0.002277 14 C -0.042444 5.373458 0.387648 0.397046 15 H -0.002382 0.387648 0.471733 -0.024074 16 H 0.002277 0.397046 -0.024074 0.474414 Mulliken atomic charges: 1 1 C -0.433524 2 C -0.224817 3 H 0.218450 4 H 0.223865 5 H 0.207240 6 C -0.433522 7 H 0.218444 8 H 0.223864 9 C -0.433520 10 C -0.224817 11 H 0.218445 12 H 0.223862 13 H 0.207240 14 C -0.433525 15 H 0.218449 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008791 2 C -0.017577 6 C 0.008786 9 C 0.008787 10 C -0.017577 14 C 0.008790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980294 2 C -0.372930 3 H 0.531984 4 H 0.401366 5 H 0.466824 6 C -0.980332 7 H 0.532008 8 H 0.401376 9 C -0.980329 10 C -0.372932 11 H 0.532007 12 H 0.401378 13 H 0.466826 14 C -0.980297 15 H 0.531985 16 H 0.401363 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046944 2 C 0.093894 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.046949 7 H 0.000000 8 H 0.000000 9 C -0.046944 10 C 0.093893 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.046949 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3854 YY= -35.6399 ZZ= -36.8778 XY= -0.0025 XZ= -2.0264 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4177 YY= 3.3278 ZZ= 2.0899 XY= -0.0025 XZ= -2.0264 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6201 YYYY= -308.2497 ZZZZ= -86.4870 XXXY= -0.0174 XXXZ= -13.2128 YYYX= -0.0061 YYYZ= -0.0045 ZZZX= -2.6612 ZZZY= -0.0011 XXYY= -111.4662 XXZZ= -73.4693 YYZZ= -68.8284 XXYZ= -0.0014 YYXZ= -4.0316 ZZXY= -0.0004 N-N= 2.317682430255D+02 E-N=-1.001876740024D+03 KE= 2.312270718543D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.903 -0.002 69.178 -7.409 -0.002 45.877 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031902 0.000033715 -0.000066238 2 6 0.000178939 -0.000006842 0.000104361 3 1 0.000018752 -0.000011430 0.000004399 4 1 -0.000048772 0.000000272 -0.000026944 5 1 -0.000093402 0.000002860 -0.000042261 6 6 -0.000041208 -0.000034485 -0.000073736 7 1 0.000028124 0.000013148 0.000008745 8 1 -0.000050781 -0.000005181 -0.000023069 9 6 0.000039724 0.000032939 0.000072523 10 6 -0.000178811 0.000006904 -0.000104224 11 1 -0.000027291 -0.000012460 -0.000008831 12 1 0.000049563 0.000005546 0.000022104 13 1 0.000093236 -0.000001788 0.000042189 14 6 0.000033322 -0.000035359 0.000067520 15 1 -0.000019663 0.000012131 -0.000004411 16 1 0.000050170 0.000000027 0.000027873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178939 RMS 0.000056297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999261 -1.203003 -0.259950 2 6 0 -1.412607 -0.007290 0.277364 3 1 0 -1.300144 -2.127158 0.200796 4 1 0 -0.811404 -1.276079 -1.314521 5 1 0 -1.803231 -0.003362 1.279825 6 6 0 -0.954319 1.209508 -0.253480 7 1 0 -1.301528 2.124269 0.196432 8 1 0 -0.833095 1.280520 -1.320119 9 6 0 0.999863 -1.202524 0.259933 10 6 0 1.412610 -0.006598 -0.277363 11 1 0 1.301310 -2.126511 -0.200785 12 1 0 0.812029 -1.275735 1.314507 13 1 0 1.803243 -0.002435 -1.279820 14 6 0 0.953712 1.209965 0.253496 15 1 0 1.300376 2.124919 -0.196442 16 1 0 0.832463 1.280880 1.320131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374515 0.000000 3 H 1.075584 2.124230 0.000000 4 H 1.073663 2.122586 1.805378 0.000000 5 H 2.111022 1.075887 2.434730 3.055187 0.000000 6 C 2.412937 1.404428 3.385159 2.706358 2.131368 7 H 3.372001 2.135985 4.251430 3.753075 2.439726 8 H 2.705449 2.132191 3.760796 2.556697 3.057651 9 C 2.065617 2.692378 2.479612 2.401042 3.214888 10 C 2.692361 2.879162 3.476269 2.762882 3.573021 11 H 2.479716 3.476359 2.632267 2.535193 4.042047 12 H 2.401036 2.762901 2.535063 3.089874 2.908559 13 H 3.214891 3.573029 4.041990 2.908565 4.422493 14 C 3.146449 2.661155 4.027287 3.428517 3.182177 15 H 4.045667 3.482970 5.000066 4.156501 4.042440 16 H 3.467209 2.790534 4.173206 4.022652 2.932198 6 7 8 9 10 6 C 0.000000 7 H 1.076923 0.000000 8 H 1.075852 1.797573 0.000000 9 C 3.146477 4.045737 3.467247 0.000000 10 C 2.661172 3.483048 2.790556 1.374513 0.000000 11 H 4.027364 5.000168 4.173302 1.075585 2.124213 12 H 3.428556 4.156590 4.022701 1.073670 2.122606 13 H 3.182189 4.042498 2.932213 2.111036 1.075886 14 C 1.974236 2.434197 2.381999 2.412939 1.404431 15 H 2.434108 2.631398 2.554869 3.372011 2.136003 16 H 2.382002 2.554980 3.121699 2.705427 2.132172 11 12 13 14 15 11 H 0.000000 12 H 1.805360 0.000000 13 H 2.434739 3.055214 0.000000 14 C 3.385154 2.706386 2.131355 0.000000 15 H 4.251432 3.753118 2.439716 1.076921 0.000000 16 H 3.760759 2.556702 3.057623 1.075844 1.797592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903771 4.0339366 2.4715238 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7670733949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620547868 A.U. after 10 cycles Convg = 0.7783D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.89D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-05 1.96D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-07 8.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.29D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-12 4.02D-07. Inverted reduced A of dimension 229 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012588936 0.001257135 -0.002258474 2 6 0.000120462 -0.003561853 0.000456294 3 1 -0.000039261 0.000078881 0.000016155 4 1 0.000443689 0.000160122 0.000470874 5 1 -0.000143169 -0.000130560 -0.000057048 6 6 0.012641301 0.002307648 0.001468915 7 1 0.000032507 -0.000180576 -0.000158455 8 1 -0.000449812 0.000061365 0.000229069 9 6 0.012596067 0.001262281 0.002264757 10 6 -0.000119070 -0.003548241 -0.000456183 11 1 0.000030968 0.000077778 -0.000020607 12 1 -0.000442962 0.000165037 -0.000475733 13 1 0.000143281 -0.000135159 0.000057085 14 6 -0.012650560 0.002300943 -0.001475106 15 1 -0.000023743 -0.000181654 0.000162803 16 1 0.000449239 0.000066852 -0.000224346 ------------------------------------------------------------------- Cartesian Forces: Max 0.012650560 RMS 0.003798811 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # 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 -1.022123 -1.200299 -0.263398 2 6 0 -1.412419 -0.013809 0.277924 3 1 0 -1.302472 -2.128079 0.201822 4 1 0 -0.800479 -1.273309 -1.310529 5 1 0 -1.805858 -0.006010 1.279200 6 6 0 -0.931472 1.213335 -0.250199 7 1 0 -1.301771 2.122941 0.193813 8 1 0 -0.841471 1.282380 -1.321262 9 6 0 1.022727 -1.199804 0.263383 10 6 0 1.412425 -0.013110 -0.277924 11 1 0 1.303550 -2.127437 -0.201847 12 1 0 0.801114 -1.272940 1.310512 13 1 0 1.805869 -0.005101 -1.279196 14 6 0 0.930860 1.213787 0.250214 15 1 0 1.300708 2.123583 -0.193787 16 1 0 0.840828 1.282774 1.321277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361294 0.000000 3 H 1.075081 2.118494 0.000000 4 H 1.072819 2.117545 1.808268 0.000000 5 H 2.102422 1.075829 2.432554 3.053446 0.000000 6 C 2.415372 1.419897 3.392199 2.706448 2.142526 7 H 3.366180 2.141265 4.251027 3.748180 2.442253 8 H 2.704701 2.136231 3.763447 2.556041 3.058168 9 C 2.111613 2.708640 2.504403 2.409706 3.233872 10 C 2.708626 2.879012 3.474754 2.747967 3.575197 11 H 2.504421 3.474779 2.637101 2.526983 4.045043 12 H 2.409701 2.747977 2.526961 3.071637 2.898689 13 H 3.233865 3.575203 4.045025 2.898686 4.426055 14 C 3.147340 2.645508 4.019724 3.408680 3.168019 15 H 4.055685 3.485974 5.000968 4.147406 4.044207 16 H 3.485317 2.801220 4.181008 4.019186 2.944093 6 7 8 9 10 6 C 0.000000 7 H 1.077799 0.000000 8 H 1.077052 1.792726 0.000000 9 C 3.147364 4.055707 3.485337 0.000000 10 C 2.645523 3.485987 2.801232 1.361294 0.000000 11 H 4.019754 5.000995 4.181035 1.075083 2.118495 12 H 3.408700 4.147427 4.019201 1.072819 2.117546 13 H 3.168036 4.044223 2.944110 2.102421 1.075829 14 C 1.928391 2.411303 2.369683 2.415375 1.419898 15 H 2.411298 2.631184 2.562763 3.366182 2.141265 16 H 2.369684 2.562769 3.132593 2.704704 2.136231 11 12 13 14 15 11 H 0.000000 12 H 1.808269 0.000000 13 H 2.432553 3.053446 0.000000 14 C 3.392202 2.706451 2.142527 0.000000 15 H 4.251029 3.748183 2.442253 1.077800 0.000000 16 H 3.763450 2.556045 3.058167 1.077052 1.792727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881558 4.0313612 2.4697218 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7495760142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623968420 A.U. after 10 cycles Convg = 0.7556D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-07 7.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-09 5.57D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.44D-12 3.94D-07. Inverted reduced A of dimension 229 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022715413 0.001870539 -0.003948663 2 6 -0.000001364 -0.005629078 0.000715520 3 1 -0.000352648 0.000020841 -0.000007887 4 1 0.000829001 0.000257642 0.000667561 5 1 -0.000170008 -0.000212568 -0.000038193 6 6 0.022868162 0.003808849 0.003326977 7 1 0.000085926 -0.000249144 -0.000248624 8 1 -0.000531935 0.000130790 0.000228691 9 6 0.022714106 0.001882429 0.003947936 10 6 0.000004025 -0.005628073 -0.000715094 11 1 0.000351633 0.000021986 0.000008067 12 1 -0.000829112 0.000257355 -0.000667190 13 1 0.000169919 -0.000212382 0.000038036 14 6 -0.022868010 0.003799891 -0.003327965 15 1 -0.000085805 -0.000250146 0.000249299 16 1 0.000531524 0.000131070 -0.000228471 ------------------------------------------------------------------- Cartesian Forces: Max 0.022868162 RMS 0.006824101 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 -1.045089 -1.198370 -0.267100 2 6 0 -1.412350 -0.019389 0.278625 3 1 0 -1.308338 -2.128915 0.201684 4 1 0 -0.790226 -1.270679 -1.305960 5 1 0 -1.808394 -0.008163 1.278785 6 6 0 -0.908409 1.217006 -0.246553 7 1 0 -1.300633 2.121407 0.191470 8 1 0 -0.846759 1.284019 -1.320969 9 6 0 1.045692 -1.197862 0.267085 10 6 0 1.412360 -0.018689 -0.278624 11 1 0 1.309410 -2.128269 -0.201711 12 1 0 0.790861 -1.270313 1.305943 13 1 0 1.808402 -0.007252 -1.278782 14 6 0 0.907796 1.217447 0.246567 15 1 0 1.299573 2.122049 -0.191442 16 1 0 0.846113 1.284415 1.320984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350072 0.000000 3 H 1.074697 2.113490 0.000000 4 H 1.072107 2.112741 1.810525 0.000000 5 H 2.094991 1.075777 2.430595 3.051478 0.000000 6 C 2.419327 1.434727 3.399419 2.706453 2.153524 7 H 3.361028 2.145480 4.250342 3.742868 2.444411 8 H 2.704113 2.139501 3.765587 2.555367 3.058299 9 C 2.157943 2.725968 2.532310 2.418754 3.253417 10 C 2.725955 2.879152 3.476485 2.733913 3.577553 11 H 2.532321 3.476503 2.648647 2.522558 4.050607 12 H 2.418751 2.733923 2.522543 3.053175 2.889617 13 H 3.253409 3.577557 4.050593 2.889612 4.429714 14 C 3.148616 2.629424 4.013902 3.388863 3.153614 15 H 4.065507 3.487298 5.002644 4.137634 4.044605 16 H 3.501839 2.808393 4.188712 4.013346 2.952785 6 7 8 9 10 6 C 0.000000 7 H 1.078724 0.000000 8 H 1.078268 1.787370 0.000000 9 C 3.148638 4.065526 3.501859 0.000000 10 C 2.629436 3.487310 2.808406 1.350072 0.000000 11 H 4.013925 5.002665 4.188736 1.074697 2.113490 12 H 3.388882 4.137652 4.013362 1.072107 2.112742 13 H 3.153627 4.044617 2.952802 2.094991 1.075777 14 C 1.881958 2.386910 2.353734 2.419330 1.434728 15 H 2.386906 2.628249 2.566099 3.361028 2.145479 16 H 2.353733 2.566101 3.137790 2.704114 2.139500 11 12 13 14 15 11 H 0.000000 12 H 1.810526 0.000000 13 H 2.430594 3.051478 0.000000 14 C 3.399421 2.706456 2.153525 0.000000 15 H 4.250341 3.742869 2.444409 1.078724 0.000000 16 H 3.765588 2.555370 3.058298 1.078267 1.787369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848313 4.0272222 2.4668198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7265063052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628960498 A.U. after 11 cycles Convg = 0.3461D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.76D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.35D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 4.86D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.78D-12 3.89D-07. Inverted reduced A of dimension 229 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029264759 0.001580004 -0.005345355 2 6 0.000097531 -0.006008098 0.001182769 3 1 -0.000881691 -0.000032815 -0.000126591 4 1 0.000919062 0.000294139 0.000776696 5 1 -0.000318435 -0.000202416 -0.000059844 6 6 0.029338452 0.004491747 0.004754000 7 1 0.000286752 -0.000271930 -0.000263601 8 1 -0.000356168 0.000147631 0.000299906 9 6 0.029263047 0.001595500 0.005345375 10 6 -0.000094765 -0.006007371 -0.001182836 11 1 0.000881412 -0.000032261 0.000126504 12 1 -0.000919140 0.000293742 -0.000776656 13 1 0.000318421 -0.000202190 0.000059800 14 6 -0.029339423 0.004478490 -0.004754032 15 1 -0.000286318 -0.000272036 0.000263744 16 1 0.000356022 0.000147865 -0.000299878 ------------------------------------------------------------------- Cartesian Forces: Max 0.029339423 RMS 0.008735464 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 -1.068237 -1.197211 -0.271155 2 6 0 -1.412200 -0.023862 0.279576 3 1 0 -1.318742 -2.129732 0.200067 4 1 0 -0.781770 -1.268358 -1.301233 5 1 0 -1.811878 -0.009550 1.278197 6 6 0 -0.885358 1.220331 -0.242585 7 1 0 -1.297384 2.119856 0.189558 8 1 0 -0.848799 1.285318 -1.319435 9 6 0 1.068839 -1.196691 0.271140 10 6 0 1.412211 -0.023162 -0.279575 11 1 0 1.319813 -2.129080 -0.200095 12 1 0 0.782404 -1.267997 1.301216 13 1 0 1.811886 -0.008637 -1.278194 14 6 0 0.884745 1.220761 0.242599 15 1 0 1.296327 2.120496 -0.189530 16 1 0 0.848151 1.285716 1.319450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341030 0.000000 3 H 1.074430 2.109442 0.000000 4 H 1.071534 2.108357 1.812238 0.000000 5 H 2.089026 1.075729 2.429139 3.049455 0.000000 6 C 2.424617 1.448526 3.406858 2.706481 2.164214 7 H 3.356739 2.148677 4.249655 3.737420 2.446264 8 H 2.703700 2.142010 3.767267 2.554621 3.058087 9 C 2.204808 2.744294 2.564403 2.429454 3.274446 10 C 2.744282 2.879226 3.482212 2.721736 3.580724 11 H 2.564413 3.482229 2.668727 2.523885 4.060202 12 H 2.429451 2.721747 2.523873 3.036343 2.883490 13 H 3.274438 3.580727 4.060189 2.883484 4.434727 14 C 3.150345 2.612740 4.010358 3.369927 3.139730 15 H 4.074924 3.486323 5.005479 4.127797 4.043793 16 H 3.516745 2.811676 4.196872 4.005985 2.958914 6 7 8 9 10 6 C 0.000000 7 H 1.079657 0.000000 8 H 1.079428 1.781781 0.000000 9 C 3.150364 4.074941 3.516764 0.000000 10 C 2.612750 3.486332 2.811688 1.341030 0.000000 11 H 4.010379 5.005497 4.196893 1.074430 2.109442 12 H 3.369944 4.127813 4.006001 1.071534 2.108357 13 H 3.139742 4.043803 2.958930 2.089026 1.075729 14 C 1.835394 2.360693 2.334372 2.424620 1.448527 15 H 2.360691 2.621268 2.564327 3.356739 2.148676 16 H 2.334370 2.564325 3.137412 2.703701 2.142010 11 12 13 14 15 11 H 0.000000 12 H 1.812238 0.000000 13 H 2.429138 3.049455 0.000000 14 C 3.406861 2.706485 2.164215 0.000000 15 H 4.249654 3.737422 2.446263 1.079657 0.000000 16 H 3.767269 2.554624 3.058086 1.079428 1.781780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806374 4.0209532 2.4627853 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6928636564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634825768 A.U. after 11 cycles Convg = 0.3005D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.14D-02 9.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.31D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.55D-10 4.14D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-12 4.07D-07. Inverted reduced A of dimension 229 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032455891 0.000847995 -0.006278728 2 6 0.000270470 -0.005137161 0.001605283 3 1 -0.001563676 -0.000067935 -0.000311107 4 1 0.000771365 0.000260115 0.000795757 5 1 -0.000464679 -0.000111885 -0.000087711 6 6 0.031994401 0.004345480 0.005673846 7 1 0.000570544 -0.000261508 -0.000221086 8 1 -0.000003156 0.000123294 0.000399175 9 6 0.032454642 0.000864910 0.006278702 10 6 -0.000268169 -0.005136690 -0.001605379 11 1 0.001563567 -0.000067076 0.000311066 12 1 -0.000771484 0.000259784 -0.000795735 13 1 0.000464631 -0.000111603 0.000087675 14 6 -0.031995414 0.004330691 -0.005673762 15 1 -0.000570247 -0.000261757 0.000221171 16 1 0.000003095 0.000123346 -0.000399165 ------------------------------------------------------------------- Cartesian Forces: Max 0.032455891 RMS 0.009578445 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 -1.091630 -1.196710 -0.275546 2 6 0 -1.411926 -0.027209 0.280746 3 1 0 -1.334625 -2.130479 0.196769 4 1 0 -0.775699 -1.266621 -1.296602 5 1 0 -1.816332 -0.009919 1.277378 6 6 0 -0.862656 1.223169 -0.238362 7 1 0 -1.291787 2.118418 0.188174 8 1 0 -0.847530 1.286214 -1.316873 9 6 0 1.092231 -1.196178 0.275531 10 6 0 1.411938 -0.026509 -0.280745 11 1 0 1.335695 -2.129818 -0.196796 12 1 0 0.776332 -1.266262 1.296585 13 1 0 1.816339 -0.009004 -1.277376 14 6 0 0.862042 1.223589 0.238376 15 1 0 1.290732 2.119056 -0.188145 16 1 0 0.846882 1.286612 1.316888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334085 0.000000 3 H 1.074268 2.106364 0.000000 4 H 1.071100 2.104507 1.813506 0.000000 5 H 2.084524 1.075695 2.428278 3.047555 0.000000 6 C 2.430973 1.461033 3.414535 2.706749 2.174275 7 H 3.353382 2.150981 4.249121 3.732210 2.447719 8 H 2.703490 2.143830 3.768576 2.553926 3.057560 9 C 2.252317 2.763569 2.601682 2.442483 3.297066 10 C 2.763558 2.879146 3.492609 2.712121 3.584655 11 H 2.601692 3.492625 2.699167 2.532325 4.074609 12 H 2.442482 2.712131 2.532313 3.022155 2.881089 13 H 3.297059 3.584658 4.074597 2.881082 4.441067 14 C 3.152586 2.595616 4.009595 3.352537 3.126460 15 H 4.083821 3.482911 5.009911 4.118449 4.041552 16 H 3.529952 2.811037 4.205966 3.997762 2.962307 6 7 8 9 10 6 C 0.000000 7 H 1.080535 0.000000 8 H 1.080458 1.776258 0.000000 9 C 3.152603 4.083836 3.529971 0.000000 10 C 2.595625 3.482919 2.811050 1.334085 0.000000 11 H 4.009613 5.009927 4.205986 1.074268 2.106364 12 H 3.352553 4.118464 3.997778 1.071100 2.104508 13 H 3.126470 4.041560 2.962322 2.084523 1.075695 14 C 1.789374 2.332856 2.312003 2.430976 1.461033 15 H 2.332855 2.609793 2.557306 3.353383 2.150980 16 H 2.312001 2.557303 3.131729 2.703492 2.143830 11 12 13 14 15 11 H 0.000000 12 H 1.813506 0.000000 13 H 2.428276 3.047555 0.000000 14 C 3.414537 2.706753 2.174276 0.000000 15 H 4.249121 3.732212 2.447718 1.080535 0.000000 16 H 3.768577 2.553929 3.057560 1.080458 1.776257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760578 4.0118221 2.4575443 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6464530018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640976328 A.U. after 11 cycles Convg = 0.2396D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.42D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-07 6.61D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.95D-10 4.47D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.20D-12 3.92D-07. Inverted reduced A of dimension 227 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033123306 0.000149463 -0.006708129 2 6 0.000472623 -0.003719162 0.001863603 3 1 -0.002273847 -0.000072602 -0.000511165 4 1 0.000468840 0.000167996 0.000741183 5 1 -0.000582035 0.000025552 -0.000119870 6 6 0.031394770 0.003595910 0.006000310 7 1 0.000840258 -0.000223436 -0.000152608 8 1 0.000370494 0.000074514 0.000465532 9 6 0.033122511 0.000166589 0.006708084 10 6 -0.000471028 -0.003718904 -0.001863710 11 1 0.002273804 -0.000071407 0.000511149 12 1 -0.000468934 0.000167815 -0.000741177 13 1 0.000581933 0.000025879 0.000119841 14 6 -0.031395551 0.003581234 -0.006000176 15 1 -0.000840042 -0.000223820 0.000152656 16 1 -0.000370490 0.000074380 -0.000465522 ------------------------------------------------------------------- Cartesian Forces: Max 0.033123306 RMS 0.009578494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033124256 Current lowest Hessian eigenvalue = 0.0004414723 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 -1.115418 -1.196673 -0.280223 2 6 0 -1.411521 -0.029516 0.282076 3 1 0 -1.356743 -2.130990 0.191699 4 1 0 -0.772476 -1.265738 -1.292263 5 1 0 -1.821743 -0.009073 1.276256 6 6 0 -0.840785 1.225403 -0.234033 7 1 0 -1.284030 2.117179 0.187288 8 1 0 -0.843322 1.286631 -1.313615 9 6 0 1.116018 -1.196128 0.280208 10 6 0 1.411535 -0.028815 -0.282075 11 1 0 1.357813 -2.130318 -0.191726 12 1 0 0.773109 -1.265380 1.292247 13 1 0 1.821749 -0.008154 -1.276255 14 6 0 0.840170 1.225813 0.234048 15 1 0 1.282976 2.117814 -0.187260 16 1 0 0.842675 1.287027 1.313630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328952 0.000000 3 H 1.074196 2.104130 0.000000 4 H 1.070796 2.101230 1.814434 0.000000 5 H 2.081326 1.075684 2.427967 3.045893 0.000000 6 C 2.438033 1.472049 3.422402 2.707453 2.183388 7 H 3.350911 2.152565 4.248793 3.727585 2.448659 8 H 2.703467 2.145069 3.769576 2.553442 3.056728 9 C 2.300736 2.783782 2.645061 2.458439 3.321393 10 C 2.783771 2.878873 3.508128 2.705617 3.589272 11 H 2.645070 3.508143 2.741502 2.548884 4.094415 12 H 2.458437 2.705626 2.548874 3.011399 2.883023 13 H 3.321386 3.589274 4.094403 2.883016 4.448635 14 C 3.155509 2.578424 4.012025 3.337376 3.113988 15 H 4.092280 3.477300 5.016379 4.110273 4.037921 16 H 3.541646 2.806918 4.216517 3.989487 2.963173 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081319 1.771085 0.000000 9 C 3.155524 4.092293 3.541663 0.000000 10 C 2.578432 3.477306 2.806929 1.328952 0.000000 11 H 4.012042 5.016394 4.216535 1.074196 2.104130 12 H 3.337391 4.110287 3.989502 1.070796 2.101230 13 H 3.113997 4.037928 2.963186 2.081325 1.075684 14 C 1.744909 2.304115 2.287598 2.438036 1.472050 15 H 2.304115 2.594187 2.545719 3.350912 2.152564 16 H 2.287596 2.545716 3.121698 2.703468 2.145069 11 12 13 14 15 11 H 0.000000 12 H 1.814434 0.000000 13 H 2.427965 3.045893 0.000000 14 C 3.422404 2.707457 2.183389 0.000000 15 H 4.248793 3.727587 2.448658 1.081315 0.000000 16 H 3.769577 2.553445 3.056728 1.081319 1.771085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717499 3.9986450 2.4509064 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5825220343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646982361 A.U. after 11 cycles Convg = 0.1850D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.26D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-05 9.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.74D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.03D-10 4.53D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.25D-12 3.61D-07. Inverted reduced A of dimension 226 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032138443 -0.000257582 -0.006671268 2 6 0.000609025 -0.002293860 0.001918242 3 1 -0.002897354 -0.000033829 -0.000684418 4 1 0.000104622 0.000042072 0.000639853 5 1 -0.000657875 0.000173623 -0.000154065 6 6 0.028265080 0.002527801 0.005702594 7 1 0.001005150 -0.000173467 -0.000090499 8 1 0.000642259 0.000013007 0.000471523 9 6 0.032137950 -0.000241034 0.006671207 10 6 -0.000608118 -0.002293750 -0.001918346 11 1 0.002897318 -0.000032338 0.000684413 12 1 -0.000104666 0.000042070 -0.000639845 13 1 0.000657716 0.000173979 0.000154037 14 6 -0.028265472 0.002514501 -0.005702437 15 1 -0.001004989 -0.000173928 0.000090517 16 1 -0.000642202 0.000012735 -0.000471510 ------------------------------------------------------------------- Cartesian Forces: Max 0.032138443 RMS 0.008981463 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88542 # 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 -1.139859 -1.196870 -0.285130 2 6 0 -1.411046 -0.030921 0.283494 3 1 0 -1.385690 -2.130977 0.184872 4 1 0 -0.772466 -1.265949 -1.288351 5 1 0 -1.828095 -0.006884 1.274760 6 6 0 -0.820395 1.226938 -0.229836 7 1 0 -1.274747 2.116147 0.186739 8 1 0 -0.836934 1.286463 -1.310075 9 6 0 1.140458 -1.196313 0.285115 10 6 0 1.411060 -0.030221 -0.283494 11 1 0 1.386759 -2.130290 -0.184900 12 1 0 0.773098 -1.265590 1.288334 13 1 0 1.828099 -0.005962 -1.274758 14 6 0 0.819780 1.227338 0.229850 15 1 0 1.273695 2.116778 -0.186710 16 1 0 0.836287 1.286856 1.310090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325260 0.000000 3 H 1.074193 2.102523 0.000000 4 H 1.070608 2.098517 1.815132 0.000000 5 H 2.079181 1.075693 2.428034 3.044525 0.000000 6 C 2.445396 1.481414 3.430326 2.708733 2.191252 7 H 3.349170 2.153565 4.248574 3.723809 2.448927 8 H 2.703557 2.145826 3.770264 2.553318 3.055571 9 C 2.350537 2.805051 2.695379 2.477887 3.347603 10 C 2.805041 2.878499 3.529072 2.702692 3.594555 11 H 2.695388 3.529087 2.796999 2.574285 4.120042 12 H 2.477885 2.702701 2.574275 3.004675 2.889763 13 H 3.347596 3.594556 4.120031 2.889756 4.457331 14 C 3.159458 2.561773 4.018010 3.325156 3.102641 15 H 4.100633 3.470091 5.025318 4.104050 4.033228 16 H 3.552292 2.800168 4.229052 3.982059 2.962084 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766496 0.000000 9 C 3.159473 4.100645 3.552307 0.000000 10 C 2.561780 3.470097 2.800178 1.325260 0.000000 11 H 4.018026 5.025332 4.229070 1.074193 2.102523 12 H 3.325170 4.104063 3.982073 1.070608 2.098518 13 H 3.102648 4.033234 2.962096 2.079180 1.075693 14 C 1.703375 2.275716 2.262646 2.445399 1.481414 15 H 2.275716 2.575659 2.531032 3.349171 2.153564 16 H 2.262644 2.531029 3.108847 2.703558 2.145825 11 12 13 14 15 11 H 0.000000 12 H 1.815132 0.000000 13 H 2.428033 3.044525 0.000000 14 C 3.430328 2.708738 2.191252 0.000000 15 H 4.248573 3.723811 2.448926 1.081972 0.000000 16 H 3.770266 2.553321 3.055571 1.082004 1.766496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684312 3.9796742 2.4424891 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4896209122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652555350 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.11D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 5.33D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.09D-10 4.28D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.24D-12 3.70D-07. Inverted reduced A of dimension 226 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030173554 -0.000335857 -0.006261276 2 6 0.000563500 -0.001137707 0.001788524 3 1 -0.003349674 0.000052573 -0.000803518 4 1 -0.000251814 -0.000090602 0.000518282 5 1 -0.000690145 0.000302571 -0.000184728 6 6 0.023360170 0.001388305 0.004840241 7 1 0.001015278 -0.000128434 -0.000057027 8 1 0.000753363 -0.000053850 0.000415459 9 6 0.030173180 -0.000320358 0.006261218 10 6 -0.000563125 -0.001137634 -0.001788622 11 1 0.003349603 0.000054279 0.000803520 12 1 0.000251836 -0.000090427 -0.000518279 13 1 0.000689938 0.000302929 0.000184699 14 6 -0.023360135 0.001377298 -0.004840081 15 1 -0.001015159 -0.000128906 0.000057029 16 1 -0.000753262 -0.000054181 -0.000415440 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173554 RMS 0.008010914 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19955 # 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 -1.165259 -1.197083 -0.290201 2 6 0 -1.410672 -0.031580 0.284923 3 1 0 -1.421802 -2.130051 0.176425 4 1 0 -0.776011 -1.267437 -1.284962 5 1 0 -1.835367 -0.003306 1.272849 6 6 0 -0.802320 1.227704 -0.226087 7 1 0 -1.264977 2.115254 0.186233 8 1 0 -0.829412 1.285557 -1.306718 9 6 0 1.165859 -1.196513 0.290186 10 6 0 1.410686 -0.030879 -0.284923 11 1 0 1.422870 -2.129346 -0.176453 12 1 0 0.776645 -1.267076 1.284945 13 1 0 1.835369 -0.002381 -1.272848 14 6 0 0.801706 1.228096 0.226101 15 1 0 1.263925 2.115880 -0.186204 16 1 0 0.828766 1.285947 1.306734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322646 0.000000 3 H 1.074236 2.101304 0.000000 4 H 1.070520 2.096348 1.815709 0.000000 5 H 2.077805 1.075715 2.428215 3.043461 0.000000 6 C 2.452637 1.488966 3.438066 2.710653 2.197585 7 H 3.347912 2.154034 4.248212 3.721035 2.448342 8 H 2.703628 2.146168 3.770547 2.553645 3.054060 9 C 2.402282 2.827651 2.753257 2.501395 3.375904 10 C 2.827641 2.878331 3.555609 2.703849 3.600594 11 H 2.753265 3.555623 2.866476 2.608977 4.151702 12 H 2.501394 2.703858 2.608967 3.002526 2.901700 13 H 3.375897 3.600596 4.151691 2.901693 4.467089 14 C 3.164967 2.546539 4.027854 3.316653 3.092925 15 H 4.109438 3.462227 5.037119 4.100664 4.028077 16 H 3.562552 2.791963 4.244020 3.976426 2.959887 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082518 1.762673 0.000000 9 C 3.164980 4.109449 3.562567 0.000000 10 C 2.546545 3.462232 2.791972 1.322646 0.000000 11 H 4.027868 5.037132 4.244036 1.074236 2.101304 12 H 3.316666 4.100676 3.976440 1.070520 2.096348 13 H 3.092931 4.028081 2.959897 2.077804 1.075715 14 C 1.666546 2.249404 2.239058 2.452640 1.488967 15 H 2.249404 2.556180 2.515362 3.347912 2.154034 16 H 2.239056 2.515359 3.095107 2.703630 2.146168 11 12 13 14 15 11 H 0.000000 12 H 1.815709 0.000000 13 H 2.428213 3.043461 0.000000 14 C 3.438068 2.710657 2.197585 0.000000 15 H 4.248212 3.721037 2.448341 1.082499 0.000000 16 H 3.770548 2.553648 3.054060 1.082518 1.762673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667898 3.9526738 2.4317063 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3469594887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657530411 A.U. after 11 cycles Convg = 0.1698D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 5.31D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.10D-10 4.12D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.30D-12 3.84D-07. Inverted reduced A of dimension 224 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027685024 -0.000179105 -0.005588674 2 6 0.000239853 -0.000337292 0.001523695 3 1 -0.003578405 0.000178139 -0.000856266 4 1 -0.000558650 -0.000206022 0.000395078 5 1 -0.000683526 0.000392808 -0.000204438 6 6 0.017540364 0.000365875 0.003587228 7 1 0.000874851 -0.000097934 -0.000060026 8 1 0.000709000 -0.000120412 0.000313584 9 6 0.027684642 -0.000164908 0.005588623 10 6 -0.000239824 -0.000337112 -0.001523791 11 1 0.003578271 0.000179950 0.000856271 12 1 0.000558731 -0.000205696 -0.000395076 13 1 0.000683286 0.000393159 0.000204416 14 6 -0.017539939 0.000357617 -0.003587070 15 1 -0.000874764 -0.000098341 0.000060019 16 1 -0.000708866 -0.000120727 -0.000313572 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685024 RMS 0.006882946 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # 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 -1.191801 -1.197127 -0.295330 2 6 0 -1.410722 -0.031645 0.286272 3 1 0 -1.464763 -2.127796 0.166696 4 1 0 -0.783427 -1.270275 -1.282185 5 1 0 -1.843493 0.001581 1.270562 6 6 0 -0.787464 1.227673 -0.223134 7 1 0 -1.256004 2.114385 0.185378 8 1 0 -0.821929 1.283738 -1.304013 9 6 0 1.192400 -1.196543 0.295315 10 6 0 1.410737 -0.030945 -0.286272 11 1 0 1.465830 -2.127069 -0.166724 12 1 0 0.784061 -1.269910 1.282168 13 1 0 1.843492 0.002511 -1.270560 14 6 0 0.786850 1.228058 0.223149 15 1 0 1.254953 2.115007 -0.185349 16 1 0 0.821285 1.284125 1.304029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320808 0.000000 3 H 1.074301 2.100253 0.000000 4 H 1.070515 2.094698 1.816265 0.000000 5 H 2.076925 1.075742 2.428209 3.042675 0.000000 6 C 2.459340 1.494600 3.445268 2.713181 2.202187 7 H 3.346836 2.153965 4.247355 3.719273 2.446775 8 H 2.703504 2.146140 3.770250 2.554396 3.052204 9 C 2.456274 2.851897 2.818562 2.529395 3.406355 10 C 2.851888 2.878965 3.587543 2.709638 3.607603 11 H 2.818570 3.587556 2.949499 2.652830 4.189100 12 H 2.529394 2.709647 2.652821 3.005483 2.919052 13 H 3.406348 3.607604 4.189089 2.919045 4.477852 14 C 3.172602 2.533804 4.041621 3.312623 3.085453 15 H 4.119337 3.454905 5.051947 4.100997 4.023259 16 H 3.573104 2.783691 4.261542 3.973482 2.957546 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759738 0.000000 9 C 3.172614 4.119347 3.573117 0.000000 10 C 2.533810 3.454909 2.783700 1.320808 0.000000 11 H 4.041634 5.051959 4.261557 1.074301 2.100253 12 H 3.312635 4.101008 3.973494 1.070515 2.094698 13 H 3.085458 4.023263 2.957555 2.076925 1.075742 14 C 1.636348 2.227163 2.218895 2.459343 1.494601 15 H 2.227164 2.538177 2.501171 3.346837 2.153964 16 H 2.218893 2.501169 3.082537 2.703505 2.146139 11 12 13 14 15 11 H 0.000000 12 H 1.816265 0.000000 13 H 2.428208 3.042675 0.000000 14 C 3.445271 2.713185 2.202187 0.000000 15 H 4.247355 3.719275 2.446774 1.082899 0.000000 16 H 3.770251 2.554399 3.052204 1.082880 1.759738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673913 3.9155316 2.4179304 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1276991610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661861789 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.89D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-07 5.50D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.06D-10 3.94D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.07D-12 3.38D-07. Inverted reduced A of dimension 225 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024982657 0.000074734 -0.004765191 2 6 -0.000383434 0.000129267 0.001184617 3 1 -0.003566337 0.000319507 -0.000843067 4 1 -0.000793909 -0.000286123 0.000281271 5 1 -0.000647680 0.000436046 -0.000207035 6 6 0.011847145 -0.000416079 0.002229590 7 1 0.000641947 -0.000082062 -0.000092923 8 1 0.000565206 -0.000180145 0.000194929 9 6 0.024982206 0.000087528 0.004765159 10 6 0.000383288 0.000129702 -0.001184705 11 1 0.003566127 0.000321310 0.000843076 12 1 0.000794039 -0.000285680 -0.000281280 13 1 0.000647427 0.000436376 0.000207015 14 6 -0.011846428 -0.000421610 -0.002229456 15 1 -0.000641891 -0.000082377 0.000092919 16 1 -0.000565050 -0.000180394 -0.000194917 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982657 RMS 0.005808355 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82749 # 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 -1.219345 -1.196880 -0.300350 2 6 0 -1.411633 -0.031276 0.287443 3 1 0 -1.513066 -2.123942 0.156297 4 1 0 -0.794813 -1.274327 -1.280101 5 1 0 -1.852303 0.007519 1.268043 6 6 0 -0.776374 1.226889 -0.221225 7 1 0 -1.248917 2.113443 0.183783 8 1 0 -0.815446 1.280881 -1.302293 9 6 0 1.219943 -1.196283 0.300335 10 6 0 1.411647 -0.030575 -0.287443 11 1 0 1.514130 -2.123191 -0.156325 12 1 0 0.795449 -1.273956 1.280085 13 1 0 1.852299 0.008453 -1.268042 14 6 0 0.775761 1.227268 0.221240 15 1 0 1.247867 2.114062 -0.183755 16 1 0 0.814805 1.281265 1.302309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319511 0.000000 3 H 1.074356 2.099223 0.000000 4 H 1.070578 2.093523 1.816858 0.000000 5 H 2.076313 1.075766 2.427795 3.042114 0.000000 6 C 2.465186 1.498425 3.451566 2.716182 2.205087 7 H 3.345669 2.153380 4.245699 3.718354 2.444302 8 H 2.703022 2.145800 3.769215 2.555388 3.050108 9 C 2.512160 2.877950 2.889747 2.561857 3.438648 10 C 2.877942 2.881216 3.623953 2.720433 3.615849 11 H 2.889754 3.623965 3.043295 2.704563 4.231031 12 H 2.561857 2.720441 2.704555 3.013882 2.941584 13 H 3.438641 3.615850 4.231021 2.941577 4.489523 14 C 3.182609 2.524482 4.058763 3.313413 3.080635 15 H 4.130746 3.449267 5.069424 4.105569 4.019489 16 H 3.584339 2.776642 4.281093 3.973760 2.955853 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083121 1.757692 0.000000 9 C 3.182619 4.130755 3.584351 0.000000 10 C 2.524487 3.449270 2.776649 1.319511 0.000000 11 H 4.058775 5.069434 4.281107 1.074357 2.099223 12 H 3.313424 4.105579 3.973771 1.070578 2.093523 13 H 3.080639 4.019493 2.955861 2.076312 1.075766 14 C 1.613969 2.210436 2.203626 2.465189 1.498425 15 H 2.210436 2.523690 2.490498 3.345670 2.153379 16 H 2.203625 2.490495 3.072731 2.703023 2.145800 11 12 13 14 15 11 H 0.000000 12 H 1.816858 0.000000 13 H 2.427793 3.042114 0.000000 14 C 3.451568 2.716186 2.205086 0.000000 15 H 4.245699 3.718356 2.444301 1.083193 0.000000 16 H 3.769216 2.555391 3.050107 1.083121 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705366 3.8675445 2.4008775 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8124125180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.665604337 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.68D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.99D-10 3.80D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-12 3.08D-07. Inverted reduced A of dimension 225 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022291441 0.000310739 -0.003903657 2 6 -0.001202319 0.000348900 0.000835097 3 1 -0.003345291 0.000440464 -0.000774409 4 1 -0.000948844 -0.000322546 0.000184126 5 1 -0.000595732 0.000437150 -0.000191509 6 6 0.007270976 -0.000919862 0.001072244 7 1 0.000405607 -0.000074442 -0.000139026 8 1 0.000400930 -0.000225898 0.000090839 9 6 0.022290930 0.000322143 0.003903625 10 6 0.001202109 0.000349705 -0.000835178 11 1 0.003345018 0.000442144 0.000774416 12 1 0.000948992 -0.000322030 -0.000184123 13 1 0.000595488 0.000437451 0.000191492 14 6 -0.007270111 -0.000923220 -0.001072123 15 1 -0.000405552 -0.000074627 0.000139017 16 1 -0.000400762 -0.000226073 -0.000090831 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291441 RMS 0.004930241 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14139 # 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 -1.247487 -1.196311 -0.305070 2 6 0 -1.413788 -0.030616 0.288363 3 1 0 -1.564235 -2.118540 0.145983 4 1 0 -0.809874 -1.279233 -1.278729 5 1 0 -1.861570 0.014141 1.265506 6 6 0 -0.768765 1.225467 -0.220358 7 1 0 -1.244016 2.112407 0.181209 8 1 0 -0.810290 1.276999 -1.301617 9 6 0 1.248084 -1.195699 0.305055 10 6 0 1.413801 -0.029913 -0.288363 11 1 0 1.565296 -2.117763 -0.146010 12 1 0 0.810512 -1.278853 1.278712 13 1 0 1.861563 0.015080 -1.265505 14 6 0 0.768153 1.225843 0.220373 15 1 0 1.242966 2.113024 -0.181181 16 1 0 0.809651 1.277381 1.301633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318583 0.000000 3 H 1.074376 2.098173 0.000000 4 H 1.070697 2.092732 1.817498 0.000000 5 H 2.075814 1.075789 2.426946 3.041712 0.000000 6 C 2.470093 1.500865 3.456784 2.719441 2.206655 7 H 3.344263 2.152407 4.243194 3.717945 2.441269 8 H 2.702131 2.145252 3.767448 2.556335 3.047971 9 C 2.569071 2.905729 2.964133 2.598180 3.472194 10 C 2.905721 2.885805 3.663293 2.736120 3.625536 11 H 2.964139 3.663304 3.143124 2.761814 4.275606 12 H 2.598180 2.736128 2.761807 3.027566 2.968507 13 H 3.472188 3.625536 4.275596 2.968500 4.501971 14 C 3.194640 2.518765 4.078047 3.318566 3.078306 15 H 4.143597 3.445868 5.088570 4.114142 4.017009 16 H 3.596174 2.771508 4.301528 3.977110 2.955081 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756360 0.000000 9 C 3.194649 4.143605 3.596184 0.000000 10 C 2.518769 3.445871 2.771514 1.318583 0.000000 11 H 4.078057 5.088579 4.301540 1.074376 2.098173 12 H 3.318576 4.114152 3.977120 1.070697 2.092733 13 H 3.078310 4.017011 2.955087 2.075813 1.075789 14 C 1.598862 2.199171 2.193298 2.470095 1.500866 15 H 2.199171 2.513246 2.483984 3.344263 2.152406 16 H 2.193297 2.483982 3.066125 2.702132 2.145251 11 12 13 14 15 11 H 0.000000 12 H 1.817498 0.000000 13 H 2.426945 3.041712 0.000000 14 C 3.456786 2.719444 2.206655 0.000000 15 H 4.243193 3.717947 2.441268 1.083413 0.000000 16 H 3.767449 2.556337 3.047970 1.083283 1.756359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761861 3.8102477 2.3808976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4038350692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668857645 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-02 5.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.76D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.90D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-07 5.70D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.93D-10 4.11D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-12 2.76D-07. Inverted reduced A of dimension 225 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019759855 0.000479371 -0.003101686 2 6 -0.002014829 0.000434962 0.000527355 3 1 -0.002994408 0.000510396 -0.000668975 4 1 -0.001027483 -0.000320365 0.000109045 5 1 -0.000539511 0.000412336 -0.000163973 6 6 0.004239923 -0.001200100 0.000270854 7 1 0.000234015 -0.000068146 -0.000181542 8 1 0.000275584 -0.000254183 0.000018768 9 6 0.019759309 0.000489468 0.003101664 10 6 0.002014612 0.000436138 -0.000527426 11 1 0.002994100 0.000511894 0.000668980 12 1 0.001027634 -0.000319812 -0.000109040 13 1 0.000539285 0.000412607 0.000163959 14 6 -0.004238996 -0.001202017 -0.000270755 15 1 -0.000233967 -0.000068248 0.000181535 16 1 -0.000275412 -0.000254301 -0.000018763 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759855 RMS 0.004261640 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45542 # 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 -1.275862 -1.195444 -0.309359 2 6 0 -1.417353 -0.029753 0.289006 3 1 0 -1.615959 -2.111902 0.136371 4 1 0 -0.828034 -1.284564 -1.277992 5 1 0 -1.871104 0.021169 1.263119 6 6 0 -0.763689 1.223522 -0.220345 7 1 0 -1.240776 2.111327 0.177596 8 1 0 -0.806132 1.272198 -1.301818 9 6 0 1.276459 -1.194818 0.309344 10 6 0 1.417366 -0.029048 -0.289006 11 1 0 1.617015 -2.111099 -0.136398 12 1 0 0.828675 -1.284175 1.277976 13 1 0 1.871092 0.022113 -1.263119 14 6 0 0.763079 1.223896 0.220360 15 1 0 1.239728 2.111942 -0.177567 16 1 0 0.805496 1.272578 1.301834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.074353 2.097161 0.000000 4 H 1.070861 2.092207 1.818168 0.000000 5 H 2.075367 1.075816 2.425830 3.041411 0.000000 6 C 2.474196 1.502469 3.461021 2.722730 2.207416 7 H 3.342618 2.151236 4.240062 3.717684 2.438122 8 H 2.700903 2.144618 3.765147 2.556967 3.046004 9 C 2.626241 2.935032 3.039251 2.637534 3.506489 10 C 2.935025 2.893048 3.704090 2.756127 3.636708 11 H 3.039256 3.704100 3.244461 2.822173 4.321133 12 H 2.637534 2.756134 2.822167 3.045925 2.998824 13 H 3.506483 3.636709 4.321124 2.998818 4.515076 14 C 3.207973 2.516074 4.098100 3.327022 3.077794 15 H 4.157448 3.444507 5.108264 4.125874 4.015493 16 H 3.608203 2.768202 4.321626 3.982826 2.954947 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083399 1.755482 0.000000 9 C 3.207981 4.157454 3.608212 0.000000 10 C 2.516078 3.444509 2.768207 1.317914 0.000000 11 H 4.098109 5.108272 4.321636 1.074353 2.097161 12 H 3.327031 4.125882 3.982834 1.070861 2.092208 13 H 3.077797 4.015495 2.954952 2.075367 1.075816 14 C 1.589100 2.191985 2.186728 2.474198 1.502469 15 H 2.191985 2.505802 2.480857 3.342618 2.151235 16 H 2.186727 2.480856 3.062082 2.700904 2.144618 11 12 13 14 15 11 H 0.000000 12 H 1.818169 0.000000 13 H 2.425829 3.041411 0.000000 14 C 3.461022 2.722733 2.207416 0.000000 15 H 4.240061 3.717685 2.438120 1.083590 0.000000 16 H 3.765148 2.556969 3.046004 1.083399 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841232 3.7464931 2.3587654 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9242109941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671709592 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.98D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-07 5.62D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.92D-10 4.28D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.82D-12 2.44D-07. Inverted reduced A of dimension 224 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017451262 0.000587968 -0.002411735 2 6 -0.002642829 0.000472991 0.000285818 3 1 -0.002601450 0.000525704 -0.000549081 4 1 -0.001045295 -0.000294196 0.000057037 5 1 -0.000484153 0.000379056 -0.000133620 6 6 0.002513089 -0.001348688 -0.000214263 7 1 0.000139820 -0.000060560 -0.000213114 8 1 0.000204157 -0.000267882 -0.000023766 9 6 0.017450707 0.000596873 0.002411721 10 6 0.002642616 0.000474452 -0.000285878 11 1 0.002601137 0.000526999 0.000549085 12 1 0.001045435 -0.000293637 -0.000057032 13 1 0.000483948 0.000379298 0.000133608 14 6 -0.002512151 -0.001349790 0.000214341 15 1 -0.000139779 -0.000060617 0.000213110 16 1 -0.000203988 -0.000267970 0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451262 RMS 0.003737648 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76958 # 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 -1.304271 -1.194316 -0.313163 2 6 0 -1.422263 -0.028711 0.289388 3 1 0 -1.666808 -2.104388 0.127818 4 1 0 -0.848698 -1.290001 -1.277768 5 1 0 -1.880760 0.028500 1.260965 6 6 0 -0.760155 1.221115 -0.220985 7 1 0 -1.238417 2.110263 0.172951 8 1 0 -0.802393 1.266562 -1.302700 9 6 0 1.304867 -1.193675 0.313148 10 6 0 1.422276 -0.028004 -0.289388 11 1 0 1.667860 -2.103559 -0.127845 12 1 0 0.849342 -1.289601 1.277752 13 1 0 1.880744 0.029449 -1.260964 14 6 0 0.759546 1.221487 0.221001 15 1 0 1.237369 2.110878 -0.172922 16 1 0 0.801761 1.266941 1.302716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 H 1.074303 2.096268 0.000000 4 H 1.071058 2.091843 1.818846 0.000000 5 H 2.074970 1.075850 2.424667 3.041178 0.000000 6 C 2.477674 1.503641 3.464485 2.725864 2.207773 7 H 3.340792 2.150016 4.236607 3.717293 2.435183 8 H 2.699442 2.143995 3.762565 2.557104 3.044347 9 C 2.683257 2.965627 3.113615 2.679204 3.541227 10 C 2.965621 2.902824 3.745380 2.779723 3.649224 11 H 3.113619 3.745389 3.344454 2.883967 4.366597 12 H 2.679205 2.779729 2.883962 3.068228 3.031688 13 H 3.541222 3.649224 4.366590 3.031681 4.528691 14 C 3.221922 2.515545 4.117927 3.337714 3.078305 15 H 4.171799 3.444592 5.127685 4.139847 4.014356 16 H 3.619975 2.766194 4.340515 3.990096 2.954894 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754848 0.000000 9 C 3.221929 4.171805 3.619983 0.000000 10 C 2.515548 3.444594 2.766199 1.317431 0.000000 11 H 4.117935 5.127692 4.340524 1.074303 2.096268 12 H 3.337722 4.139855 3.990104 1.071058 2.091843 13 H 3.078307 4.014357 2.954897 2.074969 1.075850 14 C 1.582670 2.187256 2.182510 2.477675 1.503641 15 H 2.187256 2.499828 2.479898 3.340792 2.150016 16 H 2.182509 2.479897 3.059657 2.699442 2.143995 11 12 13 14 15 11 H 0.000000 12 H 1.818846 0.000000 13 H 2.424666 3.041178 0.000000 14 C 3.464486 2.725867 2.207773 0.000000 15 H 4.236606 3.717294 2.435182 1.083746 0.000000 16 H 3.762566 2.557106 3.044346 1.083492 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941772 3.6790148 2.3352892 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4007798718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674221014 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.05D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.58D-07 5.47D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.98D-10 4.34D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-12 2.48D-07. Inverted reduced A of dimension 223 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015374081 0.000657437 -0.001842126 2 6 -0.003012518 0.000499484 0.000109659 3 1 -0.002224782 0.000505086 -0.000432994 4 1 -0.001021579 -0.000258490 0.000024170 5 1 -0.000429325 0.000347070 -0.000106359 6 6 0.001605026 -0.001429767 -0.000502499 7 1 0.000098773 -0.000052923 -0.000235347 8 1 0.000172573 -0.000273155 -0.000047878 9 6 0.015373531 0.000665267 0.001842120 10 6 0.003012303 0.000501110 -0.000109711 11 1 0.002224484 0.000506188 0.000432995 12 1 0.001021702 -0.000257948 -0.000024163 13 1 0.000429138 0.000347284 0.000106351 14 6 -0.001604097 -0.001430449 0.000502556 15 1 -0.000098739 -0.000052959 0.000235343 16 1 -0.000172410 -0.000273234 0.000047885 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374081 RMS 0.003300176 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08382 # 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 -1.332619 -1.192949 -0.316474 2 6 0 -1.428310 -0.027484 0.289539 3 1 0 -1.716145 -2.096261 0.120482 4 1 0 -0.871390 -1.295367 -1.277936 5 1 0 -1.890380 0.036146 1.259068 6 6 0 -0.757465 1.218265 -0.222171 7 1 0 -1.236355 2.109243 0.167241 8 1 0 -0.798574 1.260099 -1.304154 9 6 0 1.333214 -1.192293 0.316458 10 6 0 1.428322 -0.026774 -0.289540 11 1 0 1.717192 -2.095408 -0.120509 12 1 0 0.872036 -1.294954 1.277919 13 1 0 1.890360 0.037099 -1.259068 14 6 0 0.756859 1.218637 0.222186 15 1 0 1.235308 2.109857 -0.167212 16 1 0 0.797945 1.260476 1.304170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.074242 2.095534 0.000000 4 H 1.071275 2.091569 1.819510 0.000000 5 H 2.074633 1.075892 2.423611 3.040995 0.000000 6 C 2.480655 1.504584 3.467356 2.728730 2.207933 7 H 3.338820 2.148816 4.233042 3.716598 2.432605 8 H 2.697807 2.143431 3.759877 2.556638 3.043059 9 C 2.739939 2.997251 3.186559 2.722682 3.576189 10 C 2.997246 2.914735 3.786630 2.806231 3.662776 11 H 3.186562 3.786638 3.441785 2.946262 4.411499 12 H 2.722682 2.806237 2.946258 3.093854 3.066452 13 H 3.576184 3.662775 4.411492 3.066445 4.542576 14 C 3.236018 2.516409 4.136984 3.349891 3.079169 15 H 4.186293 3.445535 5.146384 4.155410 4.013038 16 H 3.631127 2.764874 4.357689 3.998285 2.954338 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754337 0.000000 9 C 3.236024 4.186298 3.631134 0.000000 10 C 2.516412 3.445536 2.764878 1.317086 0.000000 11 H 4.136991 5.146390 4.357696 1.074242 2.095534 12 H 3.349898 4.155416 3.998292 1.071275 2.091570 13 H 3.079170 4.013039 2.954340 2.074632 1.075892 14 C 1.578173 2.183827 2.179634 2.480656 1.504584 15 H 2.183827 2.494189 2.480201 3.338820 2.148815 16 H 2.179633 2.480200 3.058141 2.697807 2.143431 11 12 13 14 15 11 H 0.000000 12 H 1.819510 0.000000 13 H 2.423610 3.040995 0.000000 14 C 3.467357 2.728732 2.207933 0.000000 15 H 4.233041 3.716599 2.432605 1.083890 0.000000 16 H 3.759878 2.556639 3.043059 1.083572 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062669 3.6098519 2.3111226 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 228.8563017885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676435308 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-03 1.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.08D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-07 5.29D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.09D-10 4.33D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-12 2.49D-07. Inverted reduced A of dimension 223 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013516658 0.000700690 -0.001380935 2 6 -0.003138792 0.000520311 -0.000013530 3 1 -0.001889800 0.000467921 -0.000330064 4 1 -0.000973308 -0.000222345 0.000004523 5 1 -0.000373346 0.000318601 -0.000083565 6 6 0.001129701 -0.001468223 -0.000691025 7 1 0.000083227 -0.000046822 -0.000252569 8 1 0.000162728 -0.000274933 -0.000062484 9 6 0.013516122 0.000707561 0.001380936 10 6 0.003138569 0.000521978 0.000013487 11 1 0.001889529 0.000468851 0.000330059 12 1 0.000973413 -0.000221828 -0.000004516 13 1 0.000373175 0.000318785 0.000083561 14 6 -0.001128796 -0.001468676 0.000691056 15 1 -0.000083200 -0.000046859 0.000252569 16 1 -0.000162566 -0.000275012 0.000062497 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516658 RMS 0.002918693 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39810 # 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 -1.360861 -1.191355 -0.319302 2 6 0 -1.435226 -0.026061 0.289491 3 1 0 -1.763782 -2.087676 0.114427 4 1 0 -0.895781 -1.300593 -1.278410 5 1 0 -1.899749 0.044137 1.257444 6 6 0 -0.755213 1.214985 -0.223877 7 1 0 -1.234305 2.108266 0.160359 8 1 0 -0.794326 1.252749 -1.306156 9 6 0 1.361455 -1.190686 0.319286 10 6 0 1.435238 -0.025346 -0.289491 11 1 0 1.764823 -2.086800 -0.114454 12 1 0 0.896429 -1.300168 1.278394 13 1 0 1.899725 0.045096 -1.257444 14 6 0 0.754609 1.215355 0.223893 15 1 0 1.233259 2.108879 -0.160330 16 1 0 0.793702 1.253124 1.306173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.074177 2.094959 0.000000 4 H 1.071504 2.091351 1.820143 0.000000 5 H 2.074360 1.075938 2.422727 3.040857 0.000000 6 C 2.483221 1.505376 3.469760 2.731288 2.207976 7 H 3.336704 2.147649 4.229467 3.715505 2.430440 8 H 2.696014 2.142941 3.757172 2.555508 3.042162 9 C 2.796212 3.029631 3.257862 2.767639 3.611146 10 C 3.029627 2.928274 3.827543 2.835113 3.676952 11 H 3.257865 3.827549 3.536021 3.008609 4.455568 12 H 2.767640 2.835119 3.008607 3.122381 3.102613 13 H 3.611142 3.676951 4.455562 3.102607 4.556387 14 C 3.250004 2.518093 4.155032 3.363138 3.079869 15 H 4.200747 3.446900 5.164187 4.172219 4.011107 16 H 3.641399 2.763707 4.372863 4.006980 2.952745 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753898 0.000000 9 C 3.250010 4.200752 3.641405 0.000000 10 C 2.518095 3.446902 2.763710 1.316841 0.000000 11 H 4.155038 5.164192 4.372869 1.074177 2.094959 12 H 3.363144 4.172225 4.006987 1.071504 2.091351 13 H 3.079870 4.011108 2.952746 2.074360 1.075938 14 C 1.574821 2.181079 2.177533 2.483223 1.505377 15 H 2.181079 2.488316 2.481326 3.336704 2.147649 16 H 2.177532 2.481325 3.057139 2.696014 2.142941 11 12 13 14 15 11 H 0.000000 12 H 1.820143 0.000000 13 H 2.422726 3.040857 0.000000 14 C 3.469760 2.731290 2.207975 0.000000 15 H 4.229466 3.715506 2.430440 1.084029 0.000000 16 H 3.757172 2.555509 3.042162 1.083644 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203223 3.5403936 2.2867403 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 228.3067509709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678387291 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-07 5.09D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.25D-10 4.26D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.89D-12 2.50D-07. Inverted reduced A of dimension 223 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011862894 0.000723450 -0.001011203 2 6 -0.003076500 0.000531377 -0.000098507 3 1 -0.001601469 0.000425997 -0.000242918 4 1 -0.000913152 -0.000189649 -0.000006872 5 1 -0.000315589 0.000292657 -0.000064571 6 6 0.000867943 -0.001469886 -0.000831445 7 1 0.000076503 -0.000042829 -0.000267568 8 1 0.000162722 -0.000275419 -0.000071993 9 6 0.011862401 0.000729466 0.001011219 10 6 0.003076260 0.000532995 0.000098474 11 1 0.001601224 0.000426783 0.000242911 12 1 0.000913231 -0.000189165 0.000006867 13 1 0.000315431 0.000292811 0.000064567 14 6 -0.000867068 -0.001470226 0.000831465 15 1 -0.000076478 -0.000042864 0.000267568 16 1 -0.000162565 -0.000275499 0.000072004 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862894 RMS 0.002579453 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71239 # 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 -1.388974 -1.189548 -0.321667 2 6 0 -1.442744 -0.024437 0.289265 3 1 0 -1.809721 -2.078722 0.109681 4 1 0 -0.921671 -1.305673 -1.279145 5 1 0 -1.908601 0.052492 1.256120 6 6 0 -0.753172 1.211295 -0.226132 7 1 0 -1.232179 2.107321 0.152150 8 1 0 -0.789417 1.244420 -1.308730 9 6 0 1.389566 -1.188864 0.321652 10 6 0 1.442755 -0.023719 -0.289265 11 1 0 1.810757 -2.077822 -0.109708 12 1 0 0.922322 -1.305234 1.279129 13 1 0 1.908573 0.053454 -1.256120 14 6 0 0.752569 1.211664 0.226147 15 1 0 1.231133 2.107933 -0.152121 16 1 0 0.788797 1.244792 1.308746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074114 2.094519 0.000000 4 H 1.071737 2.091170 1.820735 0.000000 5 H 2.074147 1.075988 2.422018 3.040759 0.000000 6 C 2.485441 1.506047 3.471783 2.733561 2.207920 7 H 3.334432 2.146516 4.225910 3.713967 2.428708 8 H 2.694060 2.142527 3.754488 2.553691 3.041665 9 C 2.852042 3.062502 3.327494 2.813896 3.645833 10 C 3.062498 2.942924 3.867919 2.865969 3.691288 11 H 3.327497 3.867924 3.627120 3.070824 4.498594 12 H 2.813898 2.865975 3.070823 3.153582 3.139757 13 H 3.645829 3.691288 4.498588 3.139751 4.569701 14 C 3.263759 2.520184 4.171994 3.377273 3.079992 15 H 4.215102 3.448397 5.181063 4.190162 4.008231 16 H 3.650609 2.762257 4.385864 4.015938 2.949628 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753513 0.000000 9 C 3.263764 4.215106 3.650614 0.000000 10 C 2.520186 3.448398 2.762259 1.316667 0.000000 11 H 4.171999 5.181067 4.385869 1.074114 2.094519 12 H 3.377278 4.190166 4.015943 1.071738 2.091170 13 H 3.079993 4.008231 2.949630 2.074147 1.075988 14 C 1.572199 2.178739 2.175923 2.485442 1.506047 15 H 2.178739 2.482034 2.483148 3.334431 2.146516 16 H 2.175923 2.483147 3.056459 2.694060 2.142527 11 12 13 14 15 11 H 0.000000 12 H 1.820735 0.000000 13 H 2.422017 3.040758 0.000000 14 C 3.471784 2.733563 2.207920 0.000000 15 H 4.225909 3.713967 2.428708 1.084163 0.000000 16 H 3.754488 2.553692 3.041665 1.083711 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362363 3.4715796 2.2624780 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 227.7626128898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680106953 A.U. after 10 cycles Convg = 0.6671D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.06D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-07 4.90D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.43D-10 4.15D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.86D-12 2.50D-07. Inverted reduced A of dimension 223 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010395882 0.000729308 -0.000717317 2 6 -0.002885953 0.000529691 -0.000157738 3 1 -0.001356258 0.000384409 -0.000170635 4 1 -0.000849178 -0.000161220 -0.000013545 5 1 -0.000256932 0.000267948 -0.000048534 6 6 0.000713785 -0.001438330 -0.000943647 7 1 0.000071786 -0.000040844 -0.000280876 8 1 0.000166347 -0.000274761 -0.000077841 9 6 0.010395396 0.000734564 0.000717324 10 6 0.002885717 0.000531203 0.000157712 11 1 0.001356043 0.000385072 0.000170631 12 1 0.000849253 -0.000160775 0.000013550 13 1 0.000256792 0.000268074 0.000048534 14 6 -0.000712960 -0.001438616 0.000943656 15 1 -0.000071763 -0.000040878 0.000280876 16 1 -0.000166194 -0.000274844 0.000077850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010395882 RMS 0.002275972 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02669 # 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 -1.416940 -1.187537 -0.323593 2 6 0 -1.450613 -0.022618 0.288875 3 1 0 -1.854022 -2.069449 0.106265 4 1 0 -0.948966 -1.310614 -1.280135 5 1 0 -1.916640 0.061193 1.255134 6 6 0 -0.751205 1.207228 -0.228979 7 1 0 -1.229982 2.106394 0.142455 8 1 0 -0.783679 1.235028 -1.311910 9 6 0 1.417531 -1.186839 0.323578 10 6 0 1.450623 -0.021896 -0.288875 11 1 0 1.855052 -2.068528 -0.106292 12 1 0 0.949620 -1.310162 1.280118 13 1 0 1.916607 0.062159 -1.255134 14 6 0 0.750604 1.207596 0.228995 15 1 0 1.228936 2.107005 -0.142426 16 1 0 0.783065 1.235397 1.311926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094183 0.000000 4 H 1.071970 2.091022 1.821280 0.000000 5 H 2.073983 1.076041 2.421458 3.040697 0.000000 6 C 2.487379 1.506607 3.473501 2.735611 2.207765 7 H 3.331987 2.145417 4.222370 3.711964 2.427428 8 H 2.691953 2.142192 3.751856 2.551200 3.041580 9 C 2.907414 3.095620 3.395480 2.861385 3.679956 10 C 3.095616 2.958202 3.907593 2.898520 3.705311 11 H 3.395481 3.907598 3.715159 3.132867 4.540358 12 H 2.861386 2.898525 3.132867 3.187401 3.177528 13 H 3.679952 3.705310 4.540353 3.177522 4.582056 14 C 3.277234 2.522374 4.187860 3.392255 3.079188 15 H 4.229360 3.449826 5.197042 4.209247 4.004145 16 H 3.658627 2.760173 4.396573 4.025033 2.944552 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753181 0.000000 9 C 3.277238 4.229363 3.658632 0.000000 10 C 2.522375 3.449827 2.760174 1.316543 0.000000 11 H 4.187863 5.197046 4.396578 1.074052 2.094183 12 H 3.392260 4.209251 4.025037 1.071970 2.091022 13 H 3.079188 4.004145 2.944553 2.073983 1.076041 14 C 1.570086 2.176706 2.174665 2.487380 1.506607 15 H 2.176706 2.475365 2.485691 3.331987 2.145416 16 H 2.174664 2.485690 3.056011 2.691953 2.142192 11 12 13 14 15 11 H 0.000000 12 H 1.821280 0.000000 13 H 2.421457 3.040697 0.000000 14 C 3.473501 2.735612 2.207765 0.000000 15 H 4.222369 3.711964 2.427428 1.084293 0.000000 16 H 3.751856 2.551200 3.041580 1.083775 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538616 3.4040642 2.2385776 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 227.2307586111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681620917 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.59D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.02D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 4.77D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.62D-10 4.04D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-12 2.50D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009098734 0.000722611 -0.000486432 2 6 -0.002618647 0.000514545 -0.000200288 3 1 -0.001148331 0.000345234 -0.000111451 4 1 -0.000785699 -0.000136537 -0.000017140 5 1 -0.000199226 0.000243675 -0.000035052 6 6 0.000617710 -0.001379823 -0.001031973 7 1 0.000067299 -0.000040698 -0.000291660 8 1 0.000170397 -0.000272329 -0.000080114 9 6 0.009098279 0.000727202 0.000486436 10 6 0.002618416 0.000515906 0.000200272 11 1 0.001148140 0.000345799 0.000111451 12 1 0.000785762 -0.000136131 0.000017143 13 1 0.000199101 0.000243774 0.000035051 14 6 -0.000616937 -0.001380089 0.001031982 15 1 -0.000067276 -0.000040728 0.000291658 16 1 -0.000170252 -0.000272412 0.000080115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098734 RMS 0.002004632 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34099 # 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 -1.444745 -1.185333 -0.325107 2 6 0 -1.458612 -0.020619 0.288325 3 1 0 -1.896748 -2.059895 0.104190 4 1 0 -0.977619 -1.315425 -1.281390 5 1 0 -1.923581 0.070199 1.254524 6 6 0 -0.749223 1.202820 -0.232457 7 1 0 -1.227743 2.105468 0.131151 8 1 0 -0.776999 1.224516 -1.315719 9 6 0 1.445334 -1.184621 0.325092 10 6 0 1.458621 -0.019893 -0.288326 11 1 0 1.897772 -2.058952 -0.104217 12 1 0 0.978275 -1.314958 1.281374 13 1 0 1.923544 0.071169 -1.254524 14 6 0 0.748626 1.203188 0.232473 15 1 0 1.226698 2.106077 -0.131122 16 1 0 0.776390 1.224882 1.315735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.073993 2.093923 0.000000 4 H 1.072198 2.090905 1.821776 0.000000 5 H 2.073856 1.076096 2.421009 3.040667 0.000000 6 C 2.489098 1.507067 3.474975 2.737514 2.207500 7 H 3.329359 2.144353 4.218832 3.709493 2.426618 8 H 2.689715 2.141942 3.749311 2.548083 3.041915 9 C 2.962316 3.128762 3.461852 2.910085 3.713221 10 C 3.128759 2.973680 3.946413 2.932549 3.718574 11 H 3.461853 3.946417 3.800240 3.194753 4.580634 12 H 2.910087 2.932554 3.194753 3.223861 3.215610 13 H 3.713217 3.718573 4.580629 3.215604 4.593004 14 C 3.290410 2.524425 4.202638 3.408095 3.077164 15 H 4.243539 3.451038 5.212160 4.229516 3.998634 16 H 3.665371 2.757187 4.404915 4.034200 2.937156 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752906 0.000000 9 C 3.290413 4.243541 3.665374 0.000000 10 C 2.524426 3.451039 2.757188 1.316453 0.000000 11 H 4.202641 5.212163 4.404918 1.073993 2.093923 12 H 3.408099 4.229520 4.034204 1.072198 2.090905 13 H 3.077164 3.998634 2.937156 2.073855 1.076096 14 C 1.568347 2.174950 2.173680 2.489099 1.507067 15 H 2.174950 2.468415 2.489021 3.329359 2.144353 16 H 2.173679 2.489020 3.055744 2.689715 2.141942 11 12 13 14 15 11 H 0.000000 12 H 1.821776 0.000000 13 H 2.421009 3.040667 0.000000 14 C 3.474976 2.737515 2.207500 0.000000 15 H 4.218831 3.709493 2.426618 1.084419 0.000000 16 H 3.749311 2.548083 3.041915 1.083835 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730427 3.3383119 2.2152194 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 226.7159419798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682953095 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-03 1.60D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.95D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 4.63D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.78D-10 3.91D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-12 2.49D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007954374 0.000707712 -0.000308207 2 6 -0.002314864 0.000487101 -0.000231422 3 1 -0.000972195 0.000309233 -0.000063916 4 1 -0.000724774 -0.000114754 -0.000018438 5 1 -0.000144640 0.000219488 -0.000024408 6 6 0.000554520 -0.001301964 -0.001094739 7 1 0.000063123 -0.000042235 -0.000298629 8 1 0.000172994 -0.000267461 -0.000078483 9 6 0.007953952 0.000711712 0.000308213 10 6 0.002314637 0.000488296 0.000231416 11 1 0.000972027 0.000309711 0.000063916 12 1 0.000724826 -0.000114381 0.000018438 13 1 0.000144528 0.000219561 0.000024410 14 6 -0.000553806 -0.001302209 0.001094741 15 1 -0.000063100 -0.000042265 0.000298627 16 1 -0.000172854 -0.000267546 0.000078484 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954374 RMS 0.001762737 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65529 # 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 -1.472372 -1.182940 -0.326242 2 6 0 -1.466556 -0.018461 0.287618 3 1 0 -1.937963 -2.050085 0.103441 4 1 0 -1.007597 -1.320094 -1.282932 5 1 0 -1.929182 0.079442 1.254315 6 6 0 -0.747166 1.198109 -0.236581 7 1 0 -1.225491 2.104517 0.118182 8 1 0 -0.769318 1.212870 -1.320148 9 6 0 1.472960 -1.182214 0.326227 10 6 0 1.466564 -0.017730 -0.287619 11 1 0 1.938982 -2.049122 -0.103468 12 1 0 1.008255 -1.319611 1.282915 13 1 0 1.929140 0.080415 -1.254315 14 6 0 0.746571 1.198476 0.236597 15 1 0 1.224447 2.105126 -0.118154 16 1 0 0.768716 1.213233 1.320164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093714 0.000000 4 H 1.072419 2.090818 1.822223 0.000000 5 H 2.073751 1.076155 2.420634 3.040664 0.000000 6 C 2.490654 1.507432 3.476259 2.739346 2.207113 7 H 3.326536 2.143329 4.215276 3.706557 2.426295 8 H 2.687386 2.141782 3.746894 2.544419 3.042663 9 C 3.016736 3.161735 3.526646 2.959994 3.745357 10 C 3.161732 2.988995 3.984244 2.967873 3.730697 11 H 3.526646 3.984247 3.882463 3.256523 4.619205 12 H 2.959995 2.967877 3.256524 3.263009 3.253722 13 H 3.745353 3.730695 4.619201 3.253716 4.602160 14 C 3.303277 2.526157 4.216349 3.424802 3.073702 15 H 4.257641 3.451923 5.226444 4.250983 3.991546 16 H 3.670800 2.753118 4.410869 4.043406 2.927195 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 3.303279 4.257643 3.670802 0.000000 10 C 2.526158 3.451923 2.753119 1.316385 0.000000 11 H 4.216351 5.226446 4.410872 1.073938 2.093714 12 H 3.424805 4.250986 4.043410 1.072419 2.090818 13 H 3.073701 3.991546 2.927195 2.073751 1.076155 14 C 1.566892 2.173468 2.172920 2.490654 1.507432 15 H 2.173468 2.461311 2.493193 3.326536 2.143329 16 H 2.172920 2.493192 3.055617 2.687385 2.141782 11 12 13 14 15 11 H 0.000000 12 H 1.822224 0.000000 13 H 2.420634 3.040664 0.000000 14 C 3.476259 2.739347 2.207113 0.000000 15 H 4.215276 3.706556 2.426295 1.084541 0.000000 16 H 3.746893 2.544419 3.042664 1.083893 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936409 3.2746416 2.1925365 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 226.2215376048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684124934 A.U. after 10 cycles Convg = 0.5587D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.56D-03 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 5.03D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.91D-10 3.92D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.05D-12 2.48D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006946314 0.000688219 -0.000174601 2 6 -0.002004422 0.000449101 -0.000253744 3 1 -0.000823163 0.000276693 -0.000027037 4 1 -0.000667023 -0.000095140 -0.000017652 5 1 -0.000095384 0.000195337 -0.000016873 6 6 0.000509387 -0.001211786 -0.001128638 7 1 0.000059707 -0.000045269 -0.000300574 8 1 0.000172862 -0.000259635 -0.000072780 9 6 0.006945916 0.000691703 0.000174607 10 6 0.002004216 0.000450133 0.000253740 11 1 0.000823015 0.000277098 0.000027038 12 1 0.000667066 -0.000094801 0.000017654 13 1 0.000095286 0.000195385 0.000016875 14 6 -0.000508738 -0.001212020 0.001128634 15 1 -0.000059683 -0.000045298 0.000300571 16 1 -0.000172728 -0.000259720 0.000072780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946314 RMS 0.001547791 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96959 # 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 -1.499805 -1.180358 -0.327042 2 6 0 -1.474301 -0.016174 0.286755 3 1 0 -1.977746 -2.040036 0.103956 4 1 0 -1.038847 -1.324590 -1.284774 5 1 0 -1.933284 0.088833 1.254511 6 6 0 -0.744993 1.193130 -0.241335 7 1 0 -1.223237 2.103511 0.103587 8 1 0 -0.760643 1.200126 -1.325148 9 6 0 1.500392 -1.179618 0.327026 10 6 0 1.474308 -0.015439 -0.286755 11 1 0 1.978760 -2.039053 -0.103983 12 1 0 1.039507 -1.324092 1.284757 13 1 0 1.933237 0.089808 -1.254511 14 6 0 0.744401 1.193495 0.241351 15 1 0 1.222193 2.104118 -0.103558 16 1 0 0.760046 1.200485 1.325163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073887 2.093536 0.000000 4 H 1.072630 2.090759 1.822626 0.000000 5 H 2.073659 1.076218 2.420297 3.040682 0.000000 6 C 2.492094 1.507708 3.477394 2.741173 2.206595 7 H 3.323511 2.142346 4.211682 3.703164 2.426462 8 H 2.685011 2.141710 3.744641 2.540319 3.043797 9 C 3.070666 3.194374 3.589920 3.011088 3.776152 10 C 3.194372 3.003866 4.020986 3.004309 3.741398 11 H 3.589921 4.020989 3.961967 3.318234 4.655909 12 H 3.011090 3.004312 3.318236 3.304852 3.291619 13 H 3.776149 3.741397 4.655906 3.291614 4.609249 14 C 3.315828 2.527449 4.229029 3.442352 3.068675 15 H 4.271651 3.452400 5.239913 4.273595 3.982808 16 H 3.674932 2.747883 4.414503 4.052628 2.914582 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 3.315830 4.271653 3.674934 0.000000 10 C 2.527450 3.452400 2.747884 1.316329 0.000000 11 H 4.229031 5.239915 4.414505 1.073887 2.093536 12 H 3.442355 4.273597 4.052631 1.072630 2.090759 13 H 3.068674 3.982807 2.914581 2.073658 1.076218 14 C 1.565657 2.172258 2.172353 2.492094 1.507708 15 H 2.172258 2.454188 2.498223 3.323511 2.142346 16 H 2.172353 2.498223 3.055592 2.685011 2.141710 11 12 13 14 15 11 H 0.000000 12 H 1.822626 0.000000 13 H 2.420297 3.040682 0.000000 14 C 3.477394 2.741173 2.206595 0.000000 15 H 4.211682 3.703163 2.426463 1.084657 0.000000 16 H 3.744640 2.540319 3.043797 1.083948 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155520 3.2132373 2.1706147 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 225.7497088543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685155421 A.U. after 10 cycles Convg = 0.4777D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.76D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 5.50D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.99D-10 3.96D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-12 2.49D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006058998 0.000666353 -0.000079016 2 6 -0.001708725 0.000402372 -0.000268020 3 1 -0.000696993 0.000247835 -0.000000091 4 1 -0.000612383 -0.000077127 -0.000015118 5 1 -0.000053306 0.000171359 -0.000012654 6 6 0.000472910 -0.001114946 -0.001130800 7 1 0.000057310 -0.000049482 -0.000296536 8 1 0.000169161 -0.000248488 -0.000063226 9 6 0.006058630 0.000669380 0.000079024 10 6 0.001708535 0.000403247 0.000268021 11 1 0.000696863 0.000248179 0.000000093 12 1 0.000612417 -0.000076818 0.000015119 13 1 0.000053223 0.000171388 0.000012656 14 6 -0.000472322 -0.001115168 0.001130791 15 1 -0.000057284 -0.000049512 0.000296533 16 1 -0.000169034 -0.000248572 0.000063226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058998 RMS 0.001357222 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28389 # 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 -1.527039 -1.177580 -0.327565 2 6 0 -1.481752 -0.013795 0.285739 3 1 0 -2.016199 -2.029761 0.105612 4 1 0 -1.071300 -1.328858 -1.286930 5 1 0 -1.935826 0.098261 1.255093 6 6 0 -0.742687 1.187914 -0.246657 7 1 0 -1.220972 2.102407 0.087510 8 1 0 -0.751053 1.186380 -1.330623 9 6 0 1.527624 -1.176827 0.327550 10 6 0 1.481758 -0.013057 -0.285740 11 1 0 2.017207 -2.028759 -0.105639 12 1 0 1.071962 -1.328344 1.286913 13 1 0 1.935775 0.099237 -1.255093 14 6 0 0.742097 1.188279 0.246673 15 1 0 1.219929 2.103013 -0.087482 16 1 0 0.750464 1.186734 1.330639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.073840 2.093370 0.000000 4 H 1.072830 2.090730 1.822984 0.000000 5 H 2.073567 1.076283 2.419968 3.040716 0.000000 6 C 2.493455 1.507902 3.478414 2.743046 2.205942 7 H 3.320283 2.141404 4.208031 3.699333 2.427111 8 H 2.682645 2.141721 3.742583 2.535920 3.045262 9 C 3.124122 3.226567 3.651771 3.063342 3.805479 10 C 3.226565 3.018109 4.056594 3.041681 3.750525 11 H 3.651772 4.056596 4.038934 3.379968 4.690658 12 H 3.063344 3.041684 3.379970 3.349364 3.329114 13 H 3.805476 3.750524 4.690655 3.329109 4.614144 14 C 3.328064 2.528243 4.240740 3.460683 3.062078 15 H 4.285529 3.452427 5.252583 4.297225 3.972446 16 H 3.677858 2.741509 4.415989 4.061859 2.899420 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 3.328066 4.285530 3.677860 0.000000 10 C 2.528243 3.452427 2.741510 1.316278 0.000000 11 H 4.240741 5.252584 4.415990 1.073840 2.093370 12 H 3.460685 4.297227 4.061861 1.072830 2.090730 13 H 3.062077 3.972445 2.899419 2.073567 1.076283 14 C 1.564594 2.171313 2.171949 2.493455 1.507902 15 H 2.171313 2.447165 2.504074 3.320282 2.141404 16 H 2.171949 2.504074 3.055629 2.682645 2.141721 11 12 13 14 15 11 H 0.000000 12 H 1.822984 0.000000 13 H 2.419967 3.040716 0.000000 14 C 3.478414 2.743046 2.205942 0.000000 15 H 4.208031 3.699333 2.427111 1.084768 0.000000 16 H 3.742583 2.535920 3.045262 1.084000 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387117 3.1541444 2.1494848 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 225.3012474031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686060992 A.U. after 9 cycles Convg = 0.8040D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 6.25D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-09 3.94D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.13D-12 2.54D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005277843 0.000643745 -0.000016110 2 6 -0.001441014 0.000348395 -0.000274586 3 1 -0.000590425 0.000222409 0.000017778 4 1 -0.000560038 -0.000060170 -0.000010821 5 1 -0.000019386 0.000147641 -0.000011534 6 6 0.000438479 -0.001015588 -0.001100107 7 1 0.000055913 -0.000054351 -0.000285949 8 1 0.000161443 -0.000233896 -0.000050570 9 6 0.005277493 0.000646378 0.000016117 10 6 0.001440853 0.000349131 0.000274588 11 1 0.000590310 0.000222701 -0.000017776 12 1 0.000560064 -0.000059890 0.000010821 13 1 0.000019315 0.000147652 0.000011537 14 6 -0.000437954 -0.001015801 0.001100096 15 1 -0.000055886 -0.000054380 0.000285946 16 1 -0.000161325 -0.000233977 0.000050571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277843 RMS 0.001188252 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59820 # 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 -1.554082 -1.174592 -0.327888 2 6 0 -1.488864 -0.011371 0.284584 3 1 0 -2.053465 -2.019264 0.108218 4 1 0 -1.104854 -1.332818 -1.289408 5 1 0 -1.936862 0.107596 1.256016 6 6 0 -0.740248 1.182491 -0.252446 7 1 0 -1.218672 2.101159 0.070209 8 1 0 -0.740707 1.171782 -1.336439 9 6 0 1.554665 -1.173825 0.327873 10 6 0 1.488869 -0.010629 -0.284585 11 1 0 2.054468 -2.018243 -0.108244 12 1 0 1.105517 -1.332287 1.289392 13 1 0 1.936806 0.108573 -1.256015 14 6 0 0.739661 1.182854 0.252461 15 1 0 1.217629 2.101764 -0.070181 16 1 0 0.740125 1.172131 1.336455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093206 0.000000 4 H 1.073016 2.090727 1.823302 0.000000 5 H 2.073470 1.076352 2.419622 3.040759 0.000000 6 C 2.494765 1.508023 3.479346 2.744997 2.205161 7 H 3.316854 2.140501 4.204308 3.695093 2.428214 8 H 2.680341 2.141800 3.740741 2.531371 3.046982 9 C 3.177158 3.258258 3.712361 3.116716 3.833308 10 C 3.258256 3.031642 4.091092 3.079814 3.758066 11 H 3.712361 4.091094 4.113632 3.441841 4.723464 12 H 3.116718 3.079817 3.441843 3.396462 3.366073 13 H 3.833305 3.758065 4.723461 3.366069 4.616882 14 C 3.340002 2.528544 4.251579 3.479685 3.054026 15 H 4.299221 3.452000 5.264480 4.321666 3.960595 16 H 3.679746 2.734137 4.415622 4.071103 2.882007 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752384 0.000000 9 C 3.340003 4.299222 3.679747 0.000000 10 C 2.528544 3.452000 2.734137 1.316228 0.000000 11 H 4.251580 5.264481 4.415623 1.073798 2.093206 12 H 3.479687 4.321667 4.071105 1.073016 2.090727 13 H 3.054025 3.960594 2.882006 2.073470 1.076352 14 C 1.563670 2.170614 2.171685 2.494765 1.508023 15 H 2.170614 2.440342 2.510648 3.316854 2.140501 16 H 2.171685 2.510648 3.055687 2.680340 2.141800 11 12 13 14 15 11 H 0.000000 12 H 1.823302 0.000000 13 H 2.419622 3.040759 0.000000 14 C 3.479346 2.744997 2.205161 0.000000 15 H 4.204308 3.695093 2.428215 1.084871 0.000000 16 H 3.740740 2.531370 3.046982 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631052 3.0972724 2.1291199 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 224.8755366883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686855515 A.U. after 9 cycles Convg = 0.6171D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-05 8.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-07 6.12D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.97D-10 4.00D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.14D-12 2.58D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004588977 0.000621146 0.000019084 2 6 -0.001208322 0.000288789 -0.000273530 3 1 -0.000500411 0.000199976 0.000027627 4 1 -0.000509283 -0.000044043 -0.000005358 5 1 0.000006185 0.000124282 -0.000012873 6 6 0.000401972 -0.000916652 -0.001037709 7 1 0.000055137 -0.000059096 -0.000268715 8 1 0.000149695 -0.000215949 -0.000036011 9 6 0.004588647 0.000623429 -0.000019077 10 6 0.001208189 0.000289404 0.000273533 11 1 0.000500308 0.000200224 -0.000027624 12 1 0.000509301 -0.000043790 0.000005358 13 1 -0.000006245 0.000124281 0.000012876 14 6 -0.000401503 -0.000916851 0.001037696 15 1 -0.000055107 -0.000059126 0.000268711 16 1 -0.000149587 -0.000216024 0.000036012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588977 RMS 0.001038006 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91252 # 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 -1.580968 -1.171372 -0.328105 2 6 0 -1.495641 -0.008957 0.283311 3 1 0 -2.089739 -2.008539 0.111515 4 1 0 -1.139390 -1.336365 -1.292219 5 1 0 -1.936535 0.116696 1.257226 6 6 0 -0.737702 1.176883 -0.258559 7 1 0 -1.216302 2.099717 0.052042 8 1 0 -0.729831 1.156535 -1.342428 9 6 0 1.581550 -1.170592 0.328089 10 6 0 1.495645 -0.008212 -0.283311 11 1 0 2.090736 -2.007501 -0.111541 12 1 0 1.140055 -1.335817 1.292202 13 1 0 1.936475 0.117672 -1.257225 14 6 0 0.737118 1.177245 0.258575 15 1 0 1.215260 2.100321 -0.052013 16 1 0 0.729257 1.156878 1.342443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093035 0.000000 4 H 1.073187 2.090747 1.823582 0.000000 5 H 2.073359 1.076423 2.419245 3.040805 0.000000 6 C 2.496044 1.508082 3.480212 2.747039 2.204269 7 H 3.313234 2.139632 4.200500 3.690476 2.429728 8 H 2.678140 2.141929 3.739116 2.526818 3.048868 9 C 3.229878 3.289454 3.771926 3.171181 3.859705 10 C 3.289452 3.044479 4.124582 3.118540 3.764136 11 H 3.771926 4.124584 4.186422 3.504017 4.754435 12 H 3.171183 3.118543 3.504019 3.446026 3.402414 13 H 3.859703 3.764135 4.754432 3.402410 4.617648 14 C 3.351674 2.528419 4.261686 3.499211 3.044748 15 H 4.312666 3.451156 5.275651 4.346642 3.947491 16 H 3.680845 2.726006 4.413818 4.080386 2.862812 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752367 0.000000 9 C 3.351675 4.312667 3.680846 0.000000 10 C 2.528419 3.451156 2.726006 1.316176 0.000000 11 H 4.261687 5.275652 4.413820 1.073761 2.093035 12 H 3.499213 4.346643 4.080388 1.073187 2.090747 13 H 3.044747 3.947491 2.862811 2.073359 1.076423 14 C 1.562857 2.170129 2.171539 2.496044 1.508082 15 H 2.170129 2.433787 2.517793 3.313234 2.139632 16 H 2.171539 2.517793 3.055728 2.678140 2.141929 11 12 13 14 15 11 H 0.000000 12 H 1.823582 0.000000 13 H 2.419245 3.040805 0.000000 14 C 3.480212 2.747039 2.204269 0.000000 15 H 4.200500 3.690476 2.429729 1.084967 0.000000 16 H 3.739116 2.526817 3.048868 1.084088 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887685 3.0424094 2.1094375 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 224.4705912018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687550452 A.U. after 9 cycles Convg = 0.5269D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.49D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-05 8.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.62D-07 5.77D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.86D-10 4.19D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-12 2.58D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003979747 0.000598283 0.000031175 2 6 -0.001011997 0.000225294 -0.000264972 3 1 -0.000423644 0.000180232 0.000030704 4 1 -0.000459890 -0.000028757 0.000000391 5 1 0.000023671 0.000101504 -0.000015821 6 6 0.000361219 -0.000819849 -0.000947085 7 1 0.000054379 -0.000062926 -0.000245339 8 1 0.000134333 -0.000195102 -0.000021045 9 6 0.003979436 0.000600256 -0.000031167 10 6 0.001011897 0.000225808 0.000264972 11 1 0.000423551 0.000180445 -0.000030701 12 1 0.000459900 -0.000028530 -0.000000390 13 1 -0.000023721 0.000101494 0.000015825 14 6 -0.000360804 -0.000820028 0.000947069 15 1 -0.000054348 -0.000062955 0.000245338 16 1 -0.000134237 -0.000195169 0.000021045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979747 RMS 0.000903741 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22684 # 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 -1.607755 -1.167893 -0.328334 2 6 0 -1.502121 -0.006615 0.281951 3 1 0 -2.125229 -1.997587 0.115197 4 1 0 -1.174815 -1.339363 -1.295404 5 1 0 -1.935038 0.125387 1.258679 6 6 0 -0.735092 1.171111 -0.264829 7 1 0 -1.213830 2.098035 0.033444 8 1 0 -0.718710 1.140877 -1.348406 9 6 0 1.608335 -1.167100 0.328319 10 6 0 1.502123 -0.005866 -0.281952 11 1 0 2.126220 -1.996530 -0.115224 12 1 0 1.175481 -1.338797 1.295387 13 1 0 1.934974 0.126363 -1.258678 14 6 0 0.734510 1.171472 0.264844 15 1 0 1.212789 2.098637 -0.033416 16 1 0 0.718144 1.141215 1.348421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092854 0.000000 4 H 1.073342 2.090789 1.823826 0.000000 5 H 2.073233 1.076493 2.418830 3.040850 0.000000 6 C 2.497301 1.508092 3.481027 2.749168 2.203290 7 H 3.309433 2.138789 4.196600 3.685521 2.431601 8 H 2.676073 2.142087 3.737698 2.522387 3.050830 9 C 3.282442 3.320212 3.830748 3.226774 3.884789 10 C 3.320211 3.056709 4.157206 3.157736 3.768932 11 H 3.830747 4.157207 4.257689 3.566725 4.783718 12 H 3.226775 3.157739 3.566726 3.498012 3.438097 13 H 3.884786 3.768931 4.783716 3.438093 4.616717 14 C 3.363137 2.527983 4.271233 3.519117 3.034549 15 H 4.325813 3.449968 5.286161 4.371854 3.933451 16 H 3.681480 2.717434 4.411087 4.089789 2.842417 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363138 4.325814 3.681481 0.000000 10 C 2.527983 3.449968 2.717434 1.316121 0.000000 11 H 4.271234 5.286161 4.411088 1.073727 2.092854 12 H 3.519119 4.371856 4.089791 1.073342 2.090789 13 H 3.034548 3.933451 2.842416 2.073233 1.076493 14 C 1.562140 2.169814 2.171489 2.497301 1.508092 15 H 2.169814 2.427539 2.525310 3.309433 2.138789 16 H 2.171489 2.525310 3.055721 2.676073 2.142087 11 12 13 14 15 11 H 0.000000 12 H 1.823826 0.000000 13 H 2.418830 3.040850 0.000000 14 C 3.481027 2.749168 2.203290 0.000000 15 H 4.196600 3.685521 2.431601 1.085055 0.000000 16 H 3.737698 2.522386 3.050830 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157695 2.9892571 2.0903126 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 224.0832348891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688155253 A.U. after 9 cycles Convg = 0.5080D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-07 5.76D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.69D-10 4.34D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-12 2.55D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003438151 0.000575839 0.000024774 2 6 -0.000848726 0.000159102 -0.000249717 3 1 -0.000358108 0.000162290 0.000028560 4 1 -0.000411534 -0.000014148 0.000005974 5 1 0.000034430 0.000079321 -0.000019252 6 6 0.000315774 -0.000726410 -0.000834355 7 1 0.000053008 -0.000065073 -0.000216905 8 1 0.000116198 -0.000172049 -0.000007248 9 6 0.003437855 0.000577540 -0.000024765 10 6 0.000848657 0.000159532 0.000249717 11 1 0.000358024 0.000162472 -0.000028557 12 1 0.000411537 -0.000013945 -0.000005973 13 1 -0.000034468 0.000079305 0.000019255 14 6 -0.000315409 -0.000726568 0.000834339 15 1 -0.000052975 -0.000065102 0.000216904 16 1 -0.000116114 -0.000172107 0.000007249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438151 RMS 0.000783014 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54118 # 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 -1.634516 -1.164118 -0.328713 2 6 0 -1.508357 -0.004417 0.280550 3 1 0 -2.160150 -1.986407 0.118920 4 1 0 -1.211059 -1.341641 -1.299039 5 1 0 -1.932566 0.133468 1.260357 6 6 0 -0.732474 1.165195 -0.271066 7 1 0 -1.211235 2.096071 0.014905 8 1 0 -0.707666 1.125076 -1.354190 9 6 0 1.635094 -1.163311 0.328698 10 6 0 1.508359 -0.003666 -0.280550 11 1 0 2.161136 -1.985333 -0.118946 12 1 0 1.211726 -1.341056 1.299022 13 1 0 1.932498 0.134443 -1.260356 14 6 0 0.731896 1.165554 0.271081 15 1 0 1.210195 2.096671 -0.014877 16 1 0 0.707107 1.125409 1.354205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 H 1.073697 2.092663 0.000000 4 H 1.073482 2.090850 1.824035 0.000000 5 H 2.073091 1.076563 2.418376 3.040893 0.000000 6 C 2.498540 1.508067 3.481801 2.751363 2.202257 7 H 3.305461 2.137966 4.192599 3.680259 2.433779 8 H 2.674147 2.142250 3.736454 2.518161 3.052789 9 C 3.335047 3.350618 3.889135 3.283583 3.908686 10 C 3.350617 3.068454 4.189128 3.197301 3.772687 11 H 3.889135 4.189129 4.327827 3.630242 4.811465 12 H 3.283584 3.197303 3.630244 3.552438 3.473081 13 H 3.908684 3.772686 4.811463 3.473078 4.614403 14 C 3.374468 2.527382 4.280414 3.539263 3.023777 15 H 4.338619 3.448532 5.296098 4.396991 3.918843 16 H 3.682030 2.708787 4.408003 4.099439 2.821459 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752379 0.000000 9 C 3.374468 4.338620 3.682031 0.000000 10 C 2.527382 3.448532 2.708787 1.316063 0.000000 11 H 4.280414 5.296098 4.408004 1.073697 2.092663 12 H 3.539264 4.396992 4.099441 1.073482 2.090850 13 H 3.023776 3.918843 2.821458 2.073091 1.076563 14 C 1.561507 2.169618 2.171516 2.498540 1.508067 15 H 2.169618 2.421612 2.532972 3.305460 2.137966 16 H 2.171516 2.532972 3.055649 2.674147 2.142250 11 12 13 14 15 11 H 0.000000 12 H 1.824035 0.000000 13 H 2.418376 3.040893 0.000000 14 C 3.481801 2.751363 2.202257 0.000000 15 H 4.192598 3.680259 2.433779 1.085136 0.000000 16 H 3.736454 2.518161 3.052790 1.084151 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442066 2.9374835 2.0716021 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 223.7097412688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688677914 A.U. after 9 cycles Convg = 0.5298D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.45D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.52D-07 5.83D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.44D-10 4.43D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.89D-12 2.54D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002954187 0.000553533 0.000004664 2 6 -0.000712321 0.000091617 -0.000228641 3 1 -0.000301597 0.000145551 0.000022866 4 1 -0.000364517 0.000000025 0.000010624 5 1 0.000040079 0.000057884 -0.000022398 6 6 0.000266596 -0.000636890 -0.000707337 7 1 0.000050458 -0.000064946 -0.000185010 8 1 0.000096473 -0.000147740 0.000004086 9 6 0.002953905 0.000554993 -0.000004658 10 6 0.000712281 0.000091985 0.000228638 11 1 0.000301527 0.000145698 -0.000022868 12 1 0.000364510 0.000000204 -0.000010614 13 1 -0.000040106 0.000057864 0.000022403 14 6 -0.000266278 -0.000637017 0.000707320 15 1 -0.000050423 -0.000064969 0.000185010 16 1 -0.000096401 -0.000147791 -0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954187 RMS 0.000673980 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85551 # 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 -1.661330 -1.159999 -0.329406 2 6 0 -1.514393 -0.002450 0.279164 3 1 0 -2.194683 -1.975017 0.122308 4 1 0 -1.248104 -1.342968 -1.303264 5 1 0 -1.929249 0.140688 1.262292 6 6 0 -0.729920 1.159157 -0.277074 7 1 0 -1.208520 2.093790 -0.003059 8 1 0 -0.697041 1.109410 -1.359607 9 6 0 1.661906 -1.159179 0.329390 10 6 0 1.514394 -0.001696 -0.279165 11 1 0 2.195663 -1.973927 -0.122334 12 1 0 1.248771 -1.342365 1.303247 13 1 0 1.929177 0.141661 -1.262290 14 6 0 0.729345 1.159515 0.277089 15 1 0 1.207481 2.094389 0.003087 16 1 0 0.696490 1.109737 1.359621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316004 0.000000 3 H 1.073669 2.092467 0.000000 4 H 1.073607 2.090927 1.824213 0.000000 5 H 2.072937 1.076631 2.417897 3.040932 0.000000 6 C 2.499750 1.508022 3.482540 2.753581 2.201208 7 H 3.301316 2.137155 4.188488 3.674698 2.436221 8 H 2.672337 2.142398 3.735330 2.514160 3.054686 9 C 3.387906 3.380742 3.947372 3.341780 3.931456 10 C 3.380741 3.079818 4.220477 3.237156 3.775584 11 H 3.947372 4.220478 4.397156 3.694892 4.837735 12 H 3.341781 3.237158 3.694894 3.609471 3.507269 13 H 3.931454 3.775583 4.837733 3.507266 4.610962 14 C 3.385751 2.526762 4.289427 3.559528 3.012765 15 H 4.351054 3.446963 5.305563 4.421749 3.904052 16 H 3.682910 2.700435 4.405171 4.109521 2.800542 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084174 1.752381 0.000000 9 C 3.385751 4.351055 3.682911 0.000000 10 C 2.526762 3.446963 2.700435 1.316004 0.000000 11 H 4.289428 5.305564 4.405172 1.073669 2.092467 12 H 3.559529 4.421750 4.109522 1.073607 2.090927 13 H 3.012764 3.904051 2.800541 2.072937 1.076631 14 C 1.560946 2.169487 2.171603 2.499750 1.508022 15 H 2.169487 2.416009 2.540535 3.301316 2.137155 16 H 2.171603 2.540535 3.055508 2.672337 2.142398 11 12 13 14 15 11 H 0.000000 12 H 1.824213 0.000000 13 H 2.417897 3.040932 0.000000 14 C 3.482540 2.753581 2.201208 0.000000 15 H 4.188488 3.674697 2.436221 1.085210 0.000000 16 H 3.735330 2.514159 3.054686 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741857 2.8867861 2.0531768 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 223.3465378195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689125587 A.U. after 9 cycles Convg = 0.6701D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.46D-07 5.88D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.14D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.73D-12 2.47D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002519249 0.000531840 -0.000024364 2 6 -0.000596199 0.000024155 -0.000203292 3 1 -0.000252331 0.000129367 0.000015256 4 1 -0.000319909 0.000013545 0.000014018 5 1 0.000042542 0.000037196 -0.000024947 6 6 0.000215747 -0.000551471 -0.000574564 7 1 0.000046344 -0.000062289 -0.000151527 8 1 0.000076418 -0.000123165 0.000012060 9 6 0.002518980 0.000533084 0.000024370 10 6 0.000596193 0.000024462 0.000203288 11 1 0.000252268 0.000129489 -0.000015257 12 1 0.000319896 0.000013702 -0.000014009 13 1 -0.000042561 0.000037175 0.000024951 14 6 -0.000215473 -0.000551575 0.000574549 15 1 -0.000046312 -0.000062310 0.000151527 16 1 -0.000076356 -0.000123204 -0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519249 RMS 0.000575381 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16983 # 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 -1.688262 -1.155483 -0.330602 2 6 0 -1.520230 -0.000820 0.277867 3 1 0 -2.228925 -1.963466 0.124979 4 1 0 -1.286018 -1.343044 -1.308303 5 1 0 -1.925076 0.146715 1.264582 6 6 0 -0.727508 1.153031 -0.282656 7 1 0 -1.205723 2.091170 -0.019906 8 1 0 -0.687190 1.094183 -1.364498 9 6 0 1.688835 -1.154650 0.330587 10 6 0 1.520230 -0.000062 -0.277867 11 1 0 2.229899 -1.962358 -0.125005 12 1 0 1.286685 -1.342423 1.308285 13 1 0 1.925002 0.147686 -1.264581 14 6 0 0.726935 1.153387 0.282671 15 1 0 1.204686 2.091768 0.019934 16 1 0 0.686647 1.094505 1.364512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 H 1.073642 2.092272 0.000000 4 H 1.073721 2.091017 1.824361 0.000000 5 H 2.072779 1.076696 2.417412 3.040972 0.000000 6 C 2.500916 1.507967 3.483241 2.755771 2.200178 7 H 3.296988 2.136353 4.184257 3.668820 2.438910 8 H 2.670596 2.142510 3.734261 2.510344 3.056488 9 C 3.441214 3.410601 4.005659 3.401647 3.953005 10 C 3.410600 3.090831 4.251282 3.277259 3.777674 11 H 4.005658 4.251282 4.465826 3.761039 4.862402 12 H 3.401648 3.277260 3.761040 3.669514 3.540459 13 H 3.953003 3.777674 4.862401 3.540457 4.606491 14 C 3.397082 2.526256 4.298459 3.579853 3.001783 15 H 4.363102 3.445376 5.314662 4.445869 3.889446 16 H 3.684569 2.692739 4.403202 4.120315 2.780178 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397082 4.363102 3.684570 0.000000 10 C 2.526256 3.445376 2.692739 1.315947 0.000000 11 H 4.298459 5.314662 4.403202 1.073642 2.092272 12 H 3.579854 4.445869 4.120316 1.073721 2.091017 13 H 3.001783 3.889445 2.780177 2.072779 1.076696 14 C 1.560448 2.169368 2.171732 2.500916 1.507967 15 H 2.169368 2.410738 2.547748 3.296988 2.136353 16 H 2.171732 2.547748 3.055311 2.670595 2.142510 11 12 13 14 15 11 H 0.000000 12 H 1.824361 0.000000 13 H 2.417412 3.040972 0.000000 14 C 3.483241 2.755771 2.200178 0.000000 15 H 4.184256 3.668820 2.438910 1.085280 0.000000 16 H 3.734260 2.510344 3.056488 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057758 2.8369485 2.0349475 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 222.9907364159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689505120 A.U. after 9 cycles Convg = 0.7979D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.89D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.78D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-12 2.36D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002127500 0.000511934 -0.000057721 2 6 -0.000493768 -0.000042810 -0.000175859 3 1 -0.000209186 0.000113312 0.000007270 4 1 -0.000278552 0.000026674 0.000016906 5 1 0.000043723 0.000017194 -0.000027166 6 6 0.000165936 -0.000470590 -0.000444395 7 1 0.000040553 -0.000057091 -0.000118327 8 1 0.000057311 -0.000099319 0.000016234 9 6 0.002127242 0.000512982 0.000057728 10 6 0.000493794 -0.000042556 0.000175852 11 1 0.000209131 0.000113413 -0.000007271 12 1 0.000278533 0.000026810 -0.000016897 13 1 -0.000043732 0.000017172 0.000027169 14 6 -0.000165702 -0.000470670 0.000444381 15 1 -0.000040524 -0.000057106 0.000118328 16 1 -0.000057262 -0.000099349 -0.000016232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127500 RMS 0.000486706 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48413 # 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 -1.715346 -1.150505 -0.332521 2 6 0 -1.525805 0.000342 0.276740 3 1 0 -2.262856 -1.951840 0.126546 4 1 0 -1.324943 -1.341487 -1.314466 5 1 0 -1.919855 0.151119 1.267397 6 6 0 -0.725320 1.146869 -0.287613 7 1 0 -1.202926 2.088197 -0.035080 8 1 0 -0.678471 1.079730 -1.368724 9 6 0 1.715917 -1.149659 0.332506 10 6 0 1.525804 0.001102 -0.276740 11 1 0 2.263825 -1.950715 -0.126572 12 1 0 1.325610 -1.340846 1.314449 13 1 0 1.919779 0.152088 -1.267396 14 6 0 0.724750 1.147225 0.287628 15 1 0 1.201890 2.088793 0.035108 16 1 0 0.677935 1.080048 1.368738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315893 0.000000 3 H 1.073615 2.092084 0.000000 4 H 1.073826 2.091121 1.824480 0.000000 5 H 2.072629 1.076760 2.416946 3.041021 0.000000 6 C 2.502019 1.507911 3.483898 2.757878 2.199203 7 H 3.292452 2.135561 4.179889 3.662574 2.441865 8 H 2.668853 2.142570 3.733166 2.506624 3.058185 9 C 3.495114 3.440112 4.064056 3.463545 3.973019 10 C 3.440111 3.101397 4.281422 3.317557 3.778814 11 H 4.064056 4.281423 4.533752 3.829035 4.885083 12 H 3.463546 3.317558 3.829036 3.733179 3.572285 13 H 3.973018 3.778814 4.885082 3.572283 4.600866 14 C 3.408551 2.525957 4.307661 3.600227 2.991005 15 H 4.374754 3.443884 5.323490 4.469122 3.875360 16 H 3.687471 2.686019 4.402686 4.132183 2.760741 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 3.408551 4.374754 3.687472 0.000000 10 C 2.525957 3.443884 2.686018 1.315893 0.000000 11 H 4.307661 5.323490 4.402686 1.073615 2.092084 12 H 3.600228 4.469123 4.132184 1.073826 2.091121 13 H 2.991005 3.875359 2.760741 2.072629 1.076760 14 C 1.560002 2.169218 2.171886 2.502019 1.507911 15 H 2.169218 2.405840 2.554351 3.292451 2.135561 16 H 2.171886 2.554351 3.055084 2.668853 2.142570 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 H 2.416946 3.041021 0.000000 14 C 3.483898 2.757878 2.199202 0.000000 15 H 4.179889 3.662574 2.441865 1.085348 0.000000 16 H 3.733166 2.506624 3.058185 1.084206 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389832 2.7878976 2.0168943 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 222.6409217969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689823488 A.U. after 9 cycles Convg = 0.9694D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.87D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.71D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.83D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.37D-10 4.43D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.27D-12 2.23D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774401 0.000495458 -0.000090806 2 6 -0.000401210 -0.000109022 -0.000148785 3 1 -0.000171845 0.000097034 0.000000133 4 1 -0.000241767 0.000039638 0.000020525 5 1 0.000045147 -0.000002291 -0.000030212 6 6 0.000119891 -0.000394839 -0.000323912 7 1 0.000033234 -0.000049570 -0.000087084 8 1 0.000040195 -0.000076990 0.000016697 9 6 0.001774152 0.000496331 0.000090813 10 6 0.000401270 -0.000108814 0.000148778 11 1 0.000171799 0.000097116 -0.000000134 12 1 0.000241743 0.000039756 -0.000020518 13 1 -0.000045146 -0.000002313 0.000030213 14 6 -0.000119697 -0.000394897 0.000323903 15 1 -0.000033208 -0.000049585 0.000087085 16 1 -0.000040158 -0.000077010 -0.000016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774401 RMS 0.000407927 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79839 # 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 -1.742556 -1.145000 -0.335399 2 6 0 -1.530972 0.000873 0.275875 3 1 0 -2.296310 -1.940281 0.126631 4 1 0 -1.365088 -1.337823 -1.322141 5 1 0 -1.913188 0.153353 1.270969 6 6 0 -0.723440 1.140753 -0.291751 7 1 0 -1.200257 2.084870 -0.047998 8 1 0 -0.671238 1.066437 -1.372162 9 6 0 1.743124 -1.144139 0.335384 10 6 0 1.530971 0.001636 -0.275875 11 1 0 2.297273 -1.939140 -0.126657 12 1 0 1.365752 -1.337163 1.322123 13 1 0 1.913111 0.154319 -1.270967 14 6 0 0.722874 1.141108 0.291766 15 1 0 1.199222 2.085465 0.048026 16 1 0 0.670709 1.066751 1.372176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315845 0.000000 3 H 1.073587 2.091912 0.000000 4 H 1.073928 2.091239 1.824574 0.000000 5 H 2.072500 1.076824 2.416525 3.041091 0.000000 6 C 2.503032 1.507857 3.484499 2.759847 2.198306 7 H 3.287666 2.134786 4.175365 3.655878 2.445139 8 H 2.667030 2.142567 3.731969 2.502877 3.059788 9 C 3.549636 3.469049 4.122432 3.527872 3.990918 10 C 3.469048 3.111258 4.310584 3.357973 3.778621 11 H 4.122432 4.310585 4.600560 3.899185 4.905086 12 H 3.527873 3.357974 3.899186 3.801265 3.602181 13 H 3.990916 3.778621 4.905084 3.602179 4.593692 14 C 3.420229 2.525908 4.317140 3.620688 2.980490 15 H 4.385997 3.442586 5.332125 4.491319 3.862091 16 H 3.692086 2.680554 4.404183 4.145575 2.742456 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 3.420230 4.385998 3.692087 0.000000 10 C 2.525908 3.442586 2.680554 1.315845 0.000000 11 H 4.317141 5.332125 4.404183 1.073587 2.091912 12 H 3.620688 4.491319 4.145575 1.073928 2.091239 13 H 2.980490 3.862090 2.742455 2.072500 1.076824 14 C 1.559589 2.169000 2.172045 2.503032 1.507857 15 H 2.169000 2.401400 2.560073 3.287666 2.134786 16 H 2.172045 2.560073 3.054867 2.667030 2.142567 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 H 2.416525 3.041091 0.000000 14 C 3.484499 2.759847 2.198306 0.000000 15 H 4.175365 3.655877 2.445139 1.085416 0.000000 16 H 3.731969 2.502877 3.059788 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737044 2.7397493 1.9990883 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 222.2976323438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690088062 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.24D-07 5.72D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.92D-10 4.34D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.99D-12 2.07D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459509 0.000483833 -0.000120172 2 6 -0.000317481 -0.000174464 -0.000124403 3 1 -0.000139742 0.000080539 -0.000005304 4 1 -0.000210191 0.000052937 0.000027447 5 1 0.000047852 -0.000021514 -0.000036201 6 6 0.000079811 -0.000324765 -0.000218145 7 1 0.000024880 -0.000040273 -0.000059052 8 1 0.000025807 -0.000056777 0.000014080 9 6 0.001459267 0.000484549 0.000120180 10 6 0.000317572 -0.000174297 0.000124394 11 1 0.000139704 0.000080605 0.000005303 12 1 0.000210161 0.000053040 -0.000027440 13 1 -0.000047842 -0.000021538 0.000036201 14 6 -0.000079651 -0.000324804 0.000218138 15 1 -0.000024859 -0.000040283 0.000059052 16 1 -0.000025780 -0.000056789 -0.000014079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459509 RMS 0.000339883 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11260 # 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 -1.769775 -1.138908 -0.339470 2 6 0 -1.535504 0.000585 0.275360 3 1 0 -2.328940 -1.928993 0.124885 4 1 0 -1.406639 -1.331521 -1.331727 5 1 0 -1.904514 0.152772 1.275544 6 6 0 -0.721954 1.134800 -0.294877 7 1 0 -1.197885 2.081207 -0.058052 8 1 0 -0.665840 1.054751 -1.374701 9 6 0 1.770340 -1.138034 0.339455 10 6 0 1.535503 0.001351 -0.275360 11 1 0 2.329897 -1.927835 -0.124911 12 1 0 1.407300 -1.330840 1.331710 13 1 0 1.904438 0.153734 -1.275542 14 6 0 0.721391 1.135155 0.294892 15 1 0 1.196852 2.081800 0.058080 16 1 0 0.665317 1.055063 1.374715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315805 0.000000 3 H 1.073557 2.091759 0.000000 4 H 1.074031 2.091374 1.824646 0.000000 5 H 2.072405 1.076892 2.416174 3.041195 0.000000 6 C 2.503930 1.507806 3.485030 2.761629 2.197510 7 H 3.282589 2.134042 4.170666 3.648635 2.448808 8 H 2.665055 2.142495 3.730602 2.498985 3.061320 9 C 3.604630 3.497023 4.180401 3.594925 4.005871 10 C 3.497022 3.119997 4.338242 3.398332 3.776500 11 H 4.180401 4.338243 4.665529 3.971611 4.921427 12 H 3.594925 3.398333 3.971612 3.874552 3.629377 13 H 4.005870 3.776500 4.921426 3.629375 4.584338 14 C 3.432154 2.526104 4.326941 3.641276 2.970207 15 H 4.396804 3.441575 5.340612 4.512260 3.849915 16 H 3.698866 2.676587 4.408201 4.160963 2.725435 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 3.432155 4.396804 3.698867 0.000000 10 C 2.526104 3.441575 2.676587 1.315805 0.000000 11 H 4.326941 5.340612 4.408202 1.073557 2.091759 12 H 3.641276 4.512261 4.160964 1.074031 2.091374 13 H 2.970207 3.849914 2.725434 2.072405 1.076892 14 C 1.559189 2.168687 2.172191 2.503930 1.507806 15 H 2.168687 2.397552 2.564627 3.282589 2.134042 16 H 2.172191 2.564627 3.054713 2.665055 2.142495 11 12 13 14 15 11 H 0.000000 12 H 1.824646 0.000000 13 H 2.416174 3.041195 0.000000 14 C 3.485030 2.761629 2.197510 0.000000 15 H 4.170665 3.648635 2.448809 1.085487 0.000000 16 H 3.730602 2.498985 3.061320 1.084240 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096813 2.6928347 1.9816981 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 221.9635824622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306744 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.43D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-07 5.54D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.43D-10 4.21D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.70D-12 1.98D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182646 0.000478254 -0.000143060 2 6 -0.000244835 -0.000238557 -0.000104535 3 1 -0.000113112 0.000063865 -0.000008844 4 1 -0.000184773 0.000067004 0.000040720 5 1 0.000052379 -0.000040693 -0.000048112 6 6 0.000047072 -0.000261074 -0.000129938 7 1 0.000016285 -0.000030064 -0.000035104 8 1 0.000014403 -0.000039130 0.000009579 9 6 0.001182407 0.000478833 0.000143070 10 6 0.000244958 -0.000238426 0.000104524 11 1 0.000113082 0.000063917 0.000008844 12 1 0.000184737 0.000067094 -0.000040714 13 1 -0.000052359 -0.000040719 0.000048111 14 6 -0.000046944 -0.000261099 0.000129934 15 1 -0.000016270 -0.000030069 0.000035104 16 1 -0.000014385 -0.000039136 -0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182646 RMS 0.000283657 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42673 # 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 -1.796769 -1.132201 -0.344914 2 6 0 -1.539128 -0.000712 0.275261 3 1 0 -2.360241 -1.918235 0.121038 4 1 0 -1.449656 -1.322074 -1.343531 5 1 0 -1.893241 0.148717 1.281309 6 6 0 -0.720936 1.129164 -0.296817 7 1 0 -1.196003 2.077246 -0.064651 8 1 0 -0.662587 1.045170 -1.376250 9 6 0 1.797331 -1.131314 0.344899 10 6 0 1.539128 0.000055 -0.275262 11 1 0 2.361193 -1.917062 -0.121063 12 1 0 1.450313 -1.321372 1.343514 13 1 0 1.893167 0.149673 -1.281307 14 6 0 0.720376 1.129517 0.296832 15 1 0 1.194972 2.077839 0.064679 16 1 0 0.662068 1.045480 1.376264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073527 2.091628 0.000000 4 H 1.074139 2.091529 1.824701 0.000000 5 H 2.072356 1.076967 2.415908 3.041345 0.000000 6 C 2.504696 1.507757 3.485479 2.763188 2.196829 7 H 3.277197 2.133351 4.165790 3.640776 2.452952 8 H 2.662887 2.142355 3.729031 2.494874 3.062802 9 C 3.659700 3.523503 4.237307 3.664712 4.016923 10 C 3.523502 3.127097 4.363711 3.438322 3.771760 11 H 4.237307 4.363711 4.727638 4.046111 4.932981 12 H 3.664713 3.438323 4.046112 3.953484 3.652997 13 H 4.016922 3.771759 4.932980 3.652996 4.572077 14 C 3.444304 2.526508 4.337038 3.661985 2.960094 15 H 4.407113 3.440934 5.348956 4.531724 3.839110 16 H 3.708184 2.674320 4.415151 4.178753 2.709761 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444304 4.407113 3.708185 0.000000 10 C 2.526508 3.440934 2.674320 1.315775 0.000000 11 H 4.337038 5.348956 4.415151 1.073527 2.091628 12 H 3.661985 4.531725 4.178754 1.074139 2.091529 13 H 2.960094 3.839109 2.709761 2.072356 1.076967 14 C 1.558782 2.168264 2.172303 2.504696 1.507757 15 H 2.168264 2.394471 2.567724 3.277197 2.133351 16 H 2.172304 2.567724 3.054675 2.662887 2.142355 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 H 2.415908 3.041345 0.000000 14 C 3.485479 2.763188 2.196829 0.000000 15 H 4.165789 3.640776 2.452952 1.085565 0.000000 16 H 3.729031 2.494874 3.062802 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464653 2.6476896 1.9649742 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 221.6433048910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487871 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.80D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-05 6.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 5.30D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.93D-10 4.07D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.39D-12 2.12D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945116 0.000479129 -0.000158397 2 6 -0.000186591 -0.000299833 -0.000089982 3 1 -0.000091834 0.000047774 -0.000011060 4 1 -0.000165807 0.000082020 0.000063836 5 1 0.000058918 -0.000059778 -0.000069050 6 6 0.000022130 -0.000204819 -0.000060441 7 1 0.000008597 -0.000020367 -0.000015872 8 1 0.000005792 -0.000024446 0.000005098 9 6 0.000944876 0.000479590 0.000158408 10 6 0.000186744 -0.000299729 0.000089968 11 1 0.000091812 0.000047815 0.000011060 12 1 0.000165764 0.000082102 -0.000063831 13 1 -0.000058889 -0.000059807 0.000069049 14 6 -0.000022029 -0.000204836 0.000060439 15 1 -0.000008587 -0.000020367 0.000015870 16 1 -0.000005782 -0.000024449 -0.000005097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945116 RMS 0.000240584 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74077 # 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 -1.823206 -1.124903 -0.351775 2 6 0 -1.541605 -0.003156 0.275594 3 1 0 -2.389663 -1.908269 0.114984 4 1 0 -1.493935 -1.309167 -1.357583 5 1 0 -1.878971 0.140715 1.288272 6 6 0 -0.720432 1.123997 -0.297467 7 1 0 -1.194774 2.073051 -0.067385 8 1 0 -0.661657 1.038112 -1.376765 9 6 0 1.823764 -1.124002 0.351760 10 6 0 1.541606 -0.002388 -0.275594 11 1 0 2.390610 -1.907081 -0.115009 12 1 0 1.494585 -1.308443 1.357566 13 1 0 1.878900 0.141665 -1.288270 14 6 0 0.719874 1.124350 0.297482 15 1 0 1.193745 2.073642 0.067412 16 1 0 0.661141 1.038422 1.376779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074255 2.091698 1.824748 0.000000 5 H 2.072354 1.077048 2.415729 3.041539 0.000000 6 C 2.505316 1.507713 3.485840 2.764496 2.196275 7 H 3.271499 2.132735 4.160760 3.632286 2.457611 8 H 2.660533 2.142158 3.727262 2.490536 3.064245 9 C 3.714209 3.547930 4.292331 3.736745 4.023284 10 C 3.547929 3.132091 4.386320 3.477482 3.763841 11 H 4.292331 4.386321 4.785802 4.122035 4.938824 12 H 3.736745 3.477482 4.122036 4.037732 3.672293 13 H 4.023283 3.763841 4.938824 3.672292 4.556333 14 C 3.456577 2.527060 4.347333 3.682688 2.950118 15 H 4.416832 3.440722 5.357116 4.549465 3.829920 16 H 3.720195 2.673870 4.425214 4.199078 2.695530 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456578 4.416832 3.720195 0.000000 10 C 2.527060 3.440722 2.673870 1.315753 0.000000 11 H 4.347333 5.357116 4.425214 1.073499 2.091519 12 H 3.682689 4.549465 4.199079 1.074255 2.091698 13 H 2.950118 3.829920 2.695529 2.072354 1.077048 14 C 1.558347 2.167726 2.172365 2.505316 1.507713 15 H 2.167726 2.392320 2.569142 3.271499 2.132735 16 H 2.172365 2.569142 3.054800 2.660533 2.142157 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 H 2.415729 3.041539 0.000000 14 C 3.485840 2.764496 2.196275 0.000000 15 H 4.160760 3.632286 2.457611 1.085652 0.000000 16 H 3.727262 2.490536 3.064245 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835048 2.6049463 1.9491929 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 221.3423110046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639790 A.U. after 10 cycles Convg = 0.2176D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.15D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.17D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.01D-07 5.00D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.42D-10 3.90D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.10D-12 2.34D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747979 0.000483659 -0.000166380 2 6 -0.000145332 -0.000354152 -0.000080281 3 1 -0.000075036 0.000033493 -0.000013076 4 1 -0.000153156 0.000097138 0.000097519 5 1 0.000066945 -0.000077777 -0.000100169 6 6 0.000004348 -0.000156465 -0.000009331 7 1 0.000003196 -0.000013162 -0.000001740 8 1 -0.000000513 -0.000012992 0.000003049 9 6 0.000747737 0.000484022 0.000166393 10 6 0.000145512 -0.000354068 0.000080265 11 1 0.000075021 0.000033525 0.000013076 12 1 0.000153106 0.000097214 -0.000097515 13 1 -0.000066906 -0.000077810 0.000100167 14 6 -0.000004271 -0.000156476 0.000009333 15 1 -0.000003189 -0.000013158 0.000001738 16 1 0.000000518 -0.000012992 -0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747979 RMS 0.000211040 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05477 # 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 -1.848756 -1.117091 -0.359906 2 6 0 -1.542818 -0.006770 0.276295 3 1 0 -2.416790 -1.899269 0.106871 4 1 0 -1.539048 -1.292823 -1.373551 5 1 0 -1.861667 0.128682 1.296197 6 6 0 -0.720431 1.119405 -0.296850 7 1 0 -1.194271 2.068690 -0.066217 8 1 0 -0.662995 1.033757 -1.376289 9 6 0 1.849310 -1.116178 0.359892 10 6 0 1.542821 -0.006001 -0.276295 11 1 0 2.417733 -1.898068 -0.106896 12 1 0 1.539690 -1.292077 1.373534 13 1 0 1.861603 0.129622 -1.296195 14 6 0 0.719876 1.119759 0.296865 15 1 0 1.193244 2.069282 0.066244 16 1 0 0.662482 1.034067 1.376303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315736 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074372 2.091874 1.824789 0.000000 5 H 2.072388 1.077131 2.415624 3.041761 0.000000 6 C 2.505795 1.507675 3.486118 2.765549 2.195849 7 H 3.265548 2.132213 4.155624 3.623225 2.462767 8 H 2.658046 2.141919 3.725346 2.486051 3.065641 9 C 3.767467 3.569918 4.344751 3.810118 4.024636 10 C 3.569917 3.134729 4.405656 3.515367 3.752521 11 H 4.344751 4.405656 4.839247 4.198435 4.938587 12 H 3.810118 3.515367 4.198435 4.126149 3.686973 13 H 4.024636 3.752520 4.938587 3.686972 4.536875 14 C 3.468820 2.527701 4.357671 3.703184 2.940283 15 H 4.425871 3.440951 5.365015 4.565323 3.822459 16 H 3.734732 2.675203 4.438225 4.221712 2.682810 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468820 4.425872 3.734732 0.000000 10 C 2.527701 3.440951 2.675203 1.315736 0.000000 11 H 4.357671 5.365015 4.438225 1.073474 2.091431 12 H 3.703185 4.565323 4.221712 1.074372 2.091874 13 H 2.940282 3.822459 2.682810 2.072388 1.077131 14 C 1.557877 2.167084 2.172366 2.505795 1.507675 15 H 2.167084 2.391186 2.568820 3.265548 2.132213 16 H 2.172366 2.568820 3.055103 2.658046 2.141919 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 H 2.415624 3.041761 0.000000 14 C 3.486118 2.765549 2.195849 0.000000 15 H 4.155624 3.623225 2.462767 1.085752 0.000000 16 H 3.725345 2.486051 3.065641 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203230 2.5651079 1.9345536 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 221.0650770599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770110 A.U. after 10 cycles Convg = 0.2476D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.04D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.31D-08 4.89D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.92D-10 3.70D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-12 2.38D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591470 0.000487756 -0.000168578 2 6 -0.000119852 -0.000396768 -0.000074236 3 1 -0.000061691 0.000022355 -0.000015891 4 1 -0.000144877 0.000110687 0.000139046 5 1 0.000075181 -0.000093047 -0.000138841 6 6 -0.000007662 -0.000116385 0.000025155 7 1 0.000000972 -0.000010029 0.000007361 8 1 -0.000005200 -0.000004779 0.000005038 9 6 0.000591223 0.000488044 0.000168592 10 6 0.000120055 -0.000396696 0.000074218 11 1 0.000061682 0.000022378 0.000015892 12 1 0.000144822 0.000110759 -0.000139042 13 1 -0.000075135 -0.000093084 0.000138837 14 6 0.000007719 -0.000116396 -0.000025150 15 1 -0.000000967 -0.000010022 -0.000007364 16 1 0.000005200 -0.000004775 -0.000005038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591470 RMS 0.000193503 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36880 # 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 -1.873239 -1.108868 -0.369006 2 6 0 -1.542826 -0.011449 0.277233 3 1 0 -2.441547 -1.891244 0.097059 4 1 0 -1.584503 -1.273407 -1.390805 5 1 0 -1.841683 0.112973 1.304648 6 6 0 -0.720864 1.115396 -0.295129 7 1 0 -1.194446 2.064216 -0.061557 8 1 0 -0.666296 1.031944 -1.374949 9 6 0 1.873789 -1.107943 0.368991 10 6 0 1.542832 -0.010680 -0.277233 11 1 0 2.442485 -1.890030 -0.097084 12 1 0 1.585135 -1.272639 1.390788 13 1 0 1.841627 0.113904 -1.304647 14 6 0 0.720310 1.115750 0.295144 15 1 0 1.193422 2.064807 0.061584 16 1 0 0.665783 1.032256 1.374963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315722 0.000000 3 H 1.073453 2.091361 0.000000 4 H 1.074484 2.092038 1.824824 0.000000 5 H 2.072440 1.077209 2.415573 3.041983 0.000000 6 C 2.506148 1.507647 3.486323 2.766362 2.195536 7 H 3.259408 2.131790 4.150431 3.613692 2.468356 8 H 2.655506 2.141654 3.723352 2.481532 3.066967 9 C 3.819014 3.589427 4.394273 3.883819 4.021297 10 C 3.589426 3.135079 4.421752 3.551725 3.737992 11 H 4.394273 4.421752 4.887889 4.274409 4.932644 12 H 3.883819 3.551725 4.274409 4.217092 3.697354 13 H 4.021297 3.737992 4.932644 3.697354 4.513890 14 C 3.480879 2.528376 4.367905 3.723259 2.930610 15 H 4.434189 3.441569 5.372578 4.579299 3.816638 16 H 3.751330 2.678113 4.453694 4.246098 2.671594 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480879 4.434189 3.751330 0.000000 10 C 2.528376 3.441569 2.678113 1.315722 0.000000 11 H 4.367905 5.372578 4.453694 1.073453 2.091361 12 H 3.723260 4.579299 4.246098 1.074484 2.092038 13 H 2.930610 3.816638 2.671594 2.072440 1.077209 14 C 1.557371 2.166360 2.172305 2.506148 1.507647 15 H 2.166360 2.391041 2.566902 3.259408 2.131790 16 H 2.172305 2.566902 3.055561 2.655506 2.141654 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 H 2.415573 3.041983 0.000000 14 C 3.486323 2.766362 2.195536 0.000000 15 H 4.150431 3.613692 2.468356 1.085861 0.000000 16 H 3.723352 2.481532 3.066967 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567749 2.5283155 1.9210881 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 220.8133298477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884964 A.U. after 10 cycles Convg = 0.2637D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.72D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.30D-06 5.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 8.59D-08 4.79D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.44D-10 3.47D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.50D-12 2.38D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471857 0.000487805 -0.000166050 2 6 -0.000106893 -0.000424637 -0.000070942 3 1 -0.000050912 0.000014918 -0.000019608 4 1 -0.000138869 0.000120544 0.000181541 5 1 0.000081638 -0.000103910 -0.000179037 6 6 -0.000015498 -0.000084543 0.000046116 7 1 0.000001642 -0.000010925 0.000012218 8 1 -0.000008739 0.000000574 0.000010661 9 6 0.000471611 0.000488035 0.000166067 10 6 0.000107111 -0.000424572 0.000070923 11 1 0.000050907 0.000014935 0.000019608 12 1 0.000138809 0.000120615 -0.000181540 13 1 -0.000081589 -0.000103952 0.000179034 14 6 0.000015539 -0.000084553 -0.000046108 15 1 -0.000001637 -0.000010918 -0.000012221 16 1 0.000008736 0.000000582 -0.000010663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488035 RMS 0.000184211 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68292 # 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 -1.896677 -1.100321 -0.378717 2 6 0 -1.541818 -0.017009 0.278248 3 1 0 -2.464184 -1.884049 0.086010 4 1 0 -1.629957 -1.251465 -1.408640 5 1 0 -1.819578 0.094217 1.313138 6 6 0 -0.721625 1.111890 -0.292554 7 1 0 -1.195167 2.059645 -0.054104 8 1 0 -0.671104 1.032254 -1.372924 9 6 0 1.897223 -1.099385 0.378702 10 6 0 1.541827 -0.016241 -0.278248 11 1 0 2.465119 -1.882825 -0.086035 12 1 0 1.630578 -1.250675 1.408623 13 1 0 1.819531 0.095137 -1.313137 14 6 0 0.721073 1.112244 0.292568 15 1 0 1.194145 2.060237 0.054131 16 1 0 0.670592 1.032569 1.372938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091304 0.000000 4 H 1.074582 2.092185 1.824849 0.000000 5 H 2.072496 1.077274 2.415553 3.042185 0.000000 6 C 2.506402 1.507629 3.486470 2.766977 2.195314 7 H 3.253133 2.131459 4.145210 3.603784 2.474298 8 H 2.652990 2.141371 3.721351 2.477105 3.068198 9 C 3.868768 3.606749 4.441086 3.957110 4.014034 10 C 3.606748 3.133457 4.435033 3.586610 3.720719 11 H 4.441086 4.435033 4.932305 4.349430 4.921890 12 H 3.957110 3.586611 4.349431 4.309067 3.704244 13 H 4.014033 3.720719 4.921890 3.704244 4.487809 14 C 3.492662 2.529050 4.377934 3.742803 2.921104 15 H 4.441809 3.442481 5.379757 4.591582 3.812199 16 H 3.769401 2.682297 4.470981 4.271594 2.661771 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.084479 1.751987 0.000000 9 C 3.492662 4.441809 3.769401 0.000000 10 C 2.529050 3.442481 2.682297 1.315710 0.000000 11 H 4.377934 5.379757 4.470981 1.073436 2.091304 12 H 3.742803 4.591582 4.271594 1.074582 2.092185 13 H 2.921104 3.812199 2.661771 2.072496 1.077274 14 C 1.556838 2.165578 2.172193 2.506402 1.507629 15 H 2.165578 2.391762 2.563667 3.253133 2.131459 16 H 2.172193 2.563667 3.056126 2.652990 2.141371 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 H 2.415553 3.042185 0.000000 14 C 3.486470 2.766977 2.195314 0.000000 15 H 4.145209 3.603784 2.474298 1.085974 0.000000 16 H 3.721351 2.477105 3.068198 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930868 2.4943213 1.9086572 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 220.5855130883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988717 A.U. after 10 cycles Convg = 0.2622D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.69D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.28D-06 4.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.93D-08 4.68D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-10 3.24D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-12 2.34D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383264 0.000483296 -0.000159969 2 6 -0.000101843 -0.000439100 -0.000069886 3 1 -0.000042311 0.000010707 -0.000023608 4 1 -0.000132718 0.000125974 0.000219649 5 1 0.000085019 -0.000109889 -0.000215298 6 6 -0.000020475 -0.000060527 0.000057328 7 1 0.000003983 -0.000014322 0.000014082 8 1 -0.000011274 0.000003714 0.000017912 9 6 0.000383020 0.000483482 0.000159987 10 6 0.000102068 -0.000439036 0.000069865 11 1 0.000042309 0.000010719 0.000023609 12 1 0.000132655 0.000126043 -0.000219648 13 1 -0.000084967 -0.000109932 0.000215295 14 6 0.000020504 -0.000060538 -0.000057317 15 1 -0.000003976 -0.000014316 -0.000014085 16 1 0.000011270 0.000003724 -0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483482 RMS 0.000179375 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99712 # 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 -1.919231 -1.091504 -0.388731 2 6 0 -1.540028 -0.023260 0.279195 3 1 0 -2.485136 -1.877467 0.074138 4 1 0 -1.675241 -1.227526 -1.426454 5 1 0 -1.795920 0.073070 1.321244 6 6 0 -0.722608 1.108760 -0.289377 7 1 0 -1.196276 2.054968 -0.044600 8 1 0 -0.676965 1.034186 -1.370391 9 6 0 1.919773 -1.090557 0.388717 10 6 0 1.540039 -0.022492 -0.279195 11 1 0 2.486067 -1.876232 -0.074162 12 1 0 1.675850 -1.226714 1.426438 13 1 0 1.795883 0.073979 -1.321243 14 6 0 0.722057 1.109115 0.289391 15 1 0 1.195256 2.055561 0.044627 16 1 0 0.676452 1.034504 1.370404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074664 2.092314 1.824864 0.000000 5 H 2.072548 1.077323 2.415551 3.042361 0.000000 6 C 2.506580 1.507621 3.486575 2.767434 2.195165 7 H 3.246750 2.131207 4.139965 3.593564 2.480528 8 H 2.650555 2.141075 3.719390 2.472861 3.069316 9 C 3.916935 3.622339 4.485689 4.029607 4.003749 10 C 3.622339 3.130274 4.446100 3.620268 3.701237 11 H 4.485689 4.446101 4.973414 4.423347 4.907377 12 H 4.029607 3.620268 4.423347 4.401001 3.708597 13 H 4.003748 3.701237 4.907377 3.708596 4.459123 14 C 3.504138 2.529705 4.387721 3.761789 2.911755 15 H 4.448803 3.443588 5.386544 4.602444 3.808825 16 H 3.788408 2.687450 4.489489 4.297634 2.653185 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504138 4.448803 3.788409 0.000000 10 C 2.529705 3.443588 2.687450 1.315700 0.000000 11 H 4.387721 5.386544 4.489489 1.073421 2.091258 12 H 3.761789 4.602445 4.297634 1.074664 2.092314 13 H 2.911755 3.808825 2.653185 2.072548 1.077323 14 C 1.556287 2.164761 2.172039 2.506580 1.507621 15 H 2.164761 2.393195 2.559432 3.246750 2.131207 16 H 2.172039 2.559432 3.056746 2.650555 2.141075 11 12 13 14 15 11 H 0.000000 12 H 1.824864 0.000000 13 H 2.415551 3.042361 0.000000 14 C 3.486575 2.767435 2.195165 0.000000 15 H 4.139964 3.593564 2.480528 1.086088 0.000000 16 H 3.719390 2.472861 3.069315 1.084544 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297308 2.4626601 1.8970340 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 220.3781589844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084174 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.81D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.38D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.31D-08 4.58D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-10 3.00D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-12 2.28D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317772 0.000475649 -0.000150964 2 6 -0.000101651 -0.000443812 -0.000070901 3 1 -0.000035577 0.000008687 -0.000027141 4 1 -0.000125420 0.000127234 0.000250776 5 1 0.000085022 -0.000111551 -0.000245106 6 6 -0.000023356 -0.000043236 0.000062200 7 1 0.000006759 -0.000018464 0.000014162 8 1 -0.000012912 0.000005366 0.000024863 9 6 0.000317532 0.000475803 0.000150983 10 6 0.000101878 -0.000443747 0.000070879 11 1 0.000035577 0.000008695 0.000027142 12 1 0.000125357 0.000127301 -0.000250776 13 1 -0.000084970 -0.000111595 0.000245103 14 6 0.000023377 -0.000043249 -0.000062187 15 1 -0.000006750 -0.000018458 -0.000014165 16 1 0.000012907 0.000005376 -0.000024866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475803 RMS 0.000176382 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31138 # 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 -1.941111 -1.082444 -0.398817 2 6 0 -1.537675 -0.030038 0.279959 3 1 0 -2.504857 -1.871275 0.061765 4 1 0 -1.720315 -1.202022 -1.443804 5 1 0 -1.771188 0.050094 1.328650 6 6 0 -0.723724 1.105883 -0.285810 7 1 0 -1.197633 2.050164 -0.033677 8 1 0 -0.683500 1.037284 -1.367497 9 6 0 1.941648 -1.081485 0.398803 10 6 0 1.537690 -0.029271 -0.279960 11 1 0 2.505786 -1.870031 -0.061790 12 1 0 1.720912 -1.201187 1.443789 13 1 0 1.771163 0.050991 -1.328649 14 6 0 0.723175 1.106238 0.285824 15 1 0 1.196615 2.050757 0.033704 16 1 0 0.682985 1.037605 1.367511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074731 2.092430 1.824869 0.000000 5 H 2.072597 1.077358 2.415560 3.042513 0.000000 6 C 2.506705 1.507623 3.486648 2.767773 2.195074 7 H 3.240265 2.131018 4.134686 3.583067 2.487002 8 H 2.648239 2.140772 3.717506 2.468866 3.070312 9 C 3.963838 3.636668 4.528661 4.101183 3.991270 10 C 3.636668 3.125921 4.455552 3.653009 3.680027 11 H 4.528661 4.455552 5.012167 4.496235 4.890063 12 H 4.101183 3.653010 4.496235 4.492242 3.711297 13 H 3.991270 3.680027 4.890062 3.711296 4.428260 14 C 3.515321 2.530337 4.397270 3.780255 2.902546 15 H 4.455260 3.444807 5.392961 4.612167 3.806231 16 H 3.807939 2.693318 4.508757 4.323803 2.645686 6 7 8 9 10 6 C 0.000000 7 H 1.086198 0.000000 8 H 1.084606 1.751951 0.000000 9 C 3.515321 4.455261 3.807939 0.000000 10 C 2.530337 3.444807 2.693318 1.315696 0.000000 11 H 4.397270 5.392961 4.508757 1.073407 2.091221 12 H 3.780255 4.612167 4.323803 1.074731 2.092430 13 H 2.902546 3.806231 2.645686 2.072597 1.077358 14 C 1.555727 2.163927 2.171857 2.506705 1.507623 15 H 2.163927 2.395196 2.554471 3.240265 2.131018 16 H 2.171857 2.554471 3.057376 2.648239 2.140772 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 H 2.415559 3.042513 0.000000 14 C 3.486648 2.767773 2.195074 0.000000 15 H 4.134686 3.583067 2.487002 1.086198 0.000000 16 H 3.717506 2.468866 3.070312 1.084606 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672445 2.4328286 1.8859790 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 220.1872066300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172991 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.59D-06 4.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.75D-08 4.48D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.17D-10 2.83D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-12 2.20D-07. Inverted reduced A of dimension 220 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267497 0.000466536 -0.000139480 2 6 -0.000104344 -0.000442408 -0.000073663 3 1 -0.000030447 0.000007918 -0.000029825 4 1 -0.000116725 0.000125275 0.000274999 5 1 0.000082048 -0.000109951 -0.000268403 6 6 -0.000024741 -0.000031227 0.000063141 7 1 0.000009265 -0.000022290 0.000013275 8 1 -0.000013780 0.000006036 0.000030520 9 6 0.000267261 0.000466665 0.000139499 10 6 0.000104570 -0.000442341 0.000073639 11 1 0.000030447 0.000007921 0.000029826 12 1 0.000116663 0.000125338 -0.000275000 13 1 -0.000081997 -0.000109994 0.000268400 14 6 0.000024756 -0.000031242 -0.000063126 15 1 -0.000009254 -0.000022285 -0.000013278 16 1 0.000013775 0.000006048 -0.000030524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466665 RMS 0.000173910 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62568 # 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 -1.962502 -1.073147 -0.408820 2 6 0 -1.534932 -0.037225 0.280463 3 1 0 -2.523728 -1.865295 0.049110 4 1 0 -1.765187 -1.175256 -1.460394 5 1 0 -1.745740 0.025700 1.335142 6 6 0 -0.724913 1.103153 -0.282008 7 1 0 -1.199135 2.045208 -0.021807 8 1 0 -0.690433 1.041198 -1.364352 9 6 0 1.963034 -1.072179 0.408806 10 6 0 1.534951 -0.036459 -0.280463 11 1 0 2.524653 -1.864042 -0.049135 12 1 0 1.765770 -1.174399 1.460379 13 1 0 1.745727 0.026584 -1.335142 14 6 0 0.724365 1.103509 0.282023 15 1 0 1.198120 2.045802 0.021834 16 1 0 0.689917 1.041523 1.364366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315698 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092538 1.824867 0.000000 5 H 2.072645 1.077381 2.415576 3.042646 0.000000 6 C 2.506789 1.507636 3.486697 2.768016 2.195033 7 H 3.233674 2.130880 4.129359 3.572301 2.493692 8 H 2.646064 2.140465 3.715716 2.465155 3.071186 9 C 4.009781 3.650119 4.570497 4.171830 3.977241 10 C 3.650119 3.120708 4.463869 3.685105 3.657455 11 H 4.570497 4.463869 5.049337 4.568239 4.870688 12 H 4.171830 3.685106 4.568239 4.582420 3.713035 13 H 3.977240 3.657455 4.870688 3.713034 4.395539 14 C 3.526238 2.530949 4.406603 3.798244 2.893468 15 H 4.461259 3.446079 5.399034 4.620974 3.804196 16 H 3.827707 2.699721 4.528465 4.349817 2.639162 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526238 4.461259 3.827707 0.000000 10 C 2.530949 3.446079 2.699721 1.315698 0.000000 11 H 4.406603 5.399034 4.528465 1.073393 2.091191 12 H 3.798244 4.620974 4.349818 1.074787 2.092538 13 H 2.893468 3.804196 2.639162 2.072645 1.077381 14 C 1.555165 2.163091 2.171656 2.506789 1.507636 15 H 2.163091 2.397652 2.548994 3.233674 2.130880 16 H 2.171656 2.548994 3.057985 2.646064 2.140465 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 H 2.415575 3.042646 0.000000 14 C 3.486697 2.768016 2.195033 0.000000 15 H 4.129359 3.572301 2.493692 1.086305 0.000000 16 H 3.715716 2.465155 3.071186 1.084664 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061119 2.4044100 1.8752968 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 220.0091974600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256016 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.90D-06 4.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.23D-08 4.50D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.81D-10 2.85D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.58D-12 2.10D-07. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226014 0.000456554 -0.000125866 2 6 -0.000109109 -0.000437214 -0.000077682 3 1 -0.000026519 0.000007766 -0.000031626 4 1 -0.000106862 0.000120922 0.000293692 5 1 0.000076760 -0.000105999 -0.000286455 6 6 -0.000025072 -0.000022849 0.000061624 7 1 0.000011258 -0.000025367 0.000011864 8 1 -0.000014027 0.000006086 0.000034714 9 6 0.000225783 0.000456663 0.000125886 10 6 0.000109333 -0.000437143 0.000077657 11 1 0.000026520 0.000007767 0.000031626 12 1 0.000106802 0.000120981 -0.000293692 13 1 -0.000076712 -0.000106038 0.000286452 14 6 0.000025083 -0.000022865 -0.000061609 15 1 -0.000011244 -0.000025362 -0.000011867 16 1 0.000014022 0.000006098 -0.000034719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456663 RMS 0.000171391 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.93998 # 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 -1.983548 -1.063618 -0.418640 2 6 0 -1.531927 -0.044736 0.280651 3 1 0 -2.542031 -1.859393 0.036315 4 1 0 -1.809876 -1.147440 -1.476032 5 1 0 -1.719834 0.000179 1.340580 6 6 0 -0.726131 1.100495 -0.278079 7 1 0 -1.200710 2.040081 -0.009319 8 1 0 -0.697576 1.045677 -1.361034 9 6 0 1.984076 -1.062639 0.418626 10 6 0 1.531949 -0.043972 -0.280651 11 1 0 2.542953 -1.858131 -0.036340 12 1 0 1.810445 -1.146561 1.476017 13 1 0 1.719834 0.001050 -1.340580 14 6 0 0.725585 1.100852 0.278093 15 1 0 1.199698 2.040676 0.009346 16 1 0 0.697057 1.046005 1.361048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091170 0.000000 4 H 1.074833 2.092641 1.824862 0.000000 5 H 2.072694 1.077393 2.415599 3.042768 0.000000 6 C 2.506839 1.507660 3.486728 2.768177 2.195039 7 H 3.226968 2.130785 4.123968 3.561266 2.500583 8 H 2.644042 2.140157 3.714031 2.461746 3.071936 9 C 4.055003 3.662982 4.611574 4.241578 3.962137 10 C 3.662982 3.114867 4.471413 3.716769 3.633790 11 H 4.611574 4.471413 5.085503 4.639495 4.849802 12 H 4.241578 3.716769 4.639495 4.671329 3.714327 13 H 3.962136 3.633790 4.849801 3.714327 4.361184 14 C 3.536915 2.531548 4.415746 3.815800 2.884516 15 H 4.466863 3.447365 5.404794 4.629035 3.802562 16 H 3.847524 2.706537 4.548400 4.375493 2.633540 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536915 4.466863 3.847524 0.000000 10 C 2.531548 3.447365 2.706538 1.315709 0.000000 11 H 4.415747 5.404794 4.548400 1.073380 2.091169 12 H 3.815800 4.629035 4.375493 1.074833 2.092641 13 H 2.884516 3.802562 2.633540 2.072694 1.077393 14 C 1.554608 2.162261 2.171445 2.506839 1.507660 15 H 2.162261 2.400481 2.543151 3.226968 2.130785 16 H 2.171445 2.543151 3.058551 2.644042 2.140157 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 H 2.415599 3.042768 0.000000 14 C 3.486728 2.768177 2.195039 0.000000 15 H 4.123968 3.561266 2.500583 1.086406 0.000000 16 H 3.714031 2.461746 3.071936 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467263 2.3770910 1.8648400 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 219.8414060683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333511 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.74D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.84D-06 4.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.76D-08 4.46D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-10 2.85D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-12 2.00D-07. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188948 0.000445533 -0.000110406 2 6 -0.000115333 -0.000429296 -0.000082354 3 1 -0.000023309 0.000007887 -0.000032609 4 1 -0.000095812 0.000114806 0.000308365 5 1 0.000069679 -0.000100282 -0.000300557 6 6 -0.000024589 -0.000016800 0.000058382 7 1 0.000012756 -0.000027660 0.000010119 8 1 -0.000013775 0.000005715 0.000037652 9 6 0.000188730 0.000445606 0.000110427 10 6 0.000115547 -0.000429220 0.000082324 11 1 0.000023308 0.000007894 0.000032605 12 1 0.000095752 0.000114863 -0.000308362 13 1 -0.000069633 -0.000100322 0.000300557 14 6 0.000024598 -0.000016780 -0.000058374 15 1 -0.000012745 -0.000027667 -0.000010123 16 1 0.000013774 0.000005723 -0.000037646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445606 RMS 0.000168583 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25429 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004353 -1.053856 -0.428209 2 6 0 -1.528754 -0.052511 0.280488 3 1 0 -2.559974 -1.853472 0.023474 4 1 0 -1.854390 -1.118721 -1.490591 5 1 0 -1.693661 -0.026259 1.344866 6 6 0 -0.727350 1.097852 -0.274097 7 1 0 -1.202312 2.034768 0.003551 8 1 0 -0.704797 1.050539 -1.357597 9 6 0 2.004876 -1.052867 0.428195 10 6 0 1.528780 -0.051749 -0.280489 11 1 0 2.560894 -1.852201 -0.023498 12 1 0 1.854946 -1.117821 1.490576 13 1 0 1.693674 -0.025401 -1.344867 14 6 0 0.726805 1.098210 0.274112 15 1 0 1.201302 2.035364 -0.003525 16 1 0 0.704275 1.050870 1.357611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074873 2.092741 1.824856 0.000000 5 H 2.072747 1.077397 2.415634 3.042881 0.000000 6 C 2.506858 1.507697 3.486743 2.768262 2.195091 7 H 3.220137 2.130726 4.118501 3.549952 2.507664 8 H 2.642174 2.139848 3.712454 2.458646 3.072564 9 C 4.099677 3.675469 4.652163 4.310454 3.946313 10 C 3.675469 3.108571 4.478450 3.748149 3.609232 11 H 4.652164 4.478450 5.121083 4.710105 4.827807 12 H 4.310454 3.748149 4.710105 4.758837 3.715555 13 H 3.946313 3.609232 4.827807 3.715554 4.325355 14 C 3.547375 2.532143 4.424722 3.832953 2.875691 15 H 4.472120 3.448637 5.410265 4.636472 3.801218 16 H 3.867259 2.713681 4.568419 4.400699 2.628777 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 3.547375 4.472121 3.867260 0.000000 10 C 2.532143 3.448637 2.713681 1.315727 0.000000 11 H 4.424722 5.410265 4.568419 1.073368 2.091155 12 H 3.832953 4.636472 4.400699 1.074873 2.092741 13 H 2.875691 3.801218 2.628777 2.072747 1.077397 14 C 1.554060 2.161443 2.171228 2.506858 1.507697 15 H 2.161443 2.403624 2.537047 3.220137 2.130726 16 H 2.171228 2.537046 3.059058 2.642174 2.139848 11 12 13 14 15 11 H 0.000000 12 H 1.824856 0.000000 13 H 2.415634 3.042881 0.000000 14 C 3.486743 2.768262 2.195091 0.000000 15 H 4.118501 3.549952 2.507664 1.086502 0.000000 16 H 3.712454 2.458646 3.072564 1.084767 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894044 2.3506479 1.8545033 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 219.6818288834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405271 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.53D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.80D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.24D-06 4.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.33D-08 4.19D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.19D-10 2.83D-06. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152767 0.000432896 -0.000093027 2 6 -0.000123104 -0.000418904 -0.000087191 3 1 -0.000020497 0.000008085 -0.000032863 4 1 -0.000083688 0.000107188 0.000320038 5 1 0.000061128 -0.000093128 -0.000311634 6 6 -0.000023464 -0.000012019 0.000053725 7 1 0.000013862 -0.000029263 0.000008098 8 1 -0.000013123 0.000005059 0.000039543 9 6 0.000152558 0.000432947 0.000093049 10 6 0.000123313 -0.000418821 0.000087157 11 1 0.000020495 0.000008091 0.000032859 12 1 0.000083631 0.000107239 -0.000320032 13 1 -0.000061087 -0.000093163 0.000311636 14 6 0.000023470 -0.000012000 -0.000053719 15 1 -0.000013851 -0.000029272 -0.000008100 16 1 0.000013122 0.000005066 -0.000039537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432947 RMS 0.000165337 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56860 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025001 -1.043861 -0.437481 2 6 0 -1.525495 -0.060503 0.279950 3 1 0 -2.577726 -1.847455 0.010654 4 1 0 -1.898732 -1.089221 -1.503981 5 1 0 -1.667389 -0.053444 1.347935 6 6 0 -0.728550 1.095179 -0.270121 7 1 0 -1.203902 2.029257 0.016623 8 1 0 -0.711994 1.055640 -1.354085 9 6 0 2.025519 -1.042862 0.437467 10 6 0 1.525525 -0.059743 -0.279951 11 1 0 2.578642 -1.846175 -0.010678 12 1 0 1.899273 -1.088298 1.503966 13 1 0 1.667415 -0.052599 -1.347935 14 6 0 0.728006 1.095537 0.270135 15 1 0 1.202895 2.029855 -0.016597 16 1 0 0.711470 1.055976 1.354099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092839 1.824848 0.000000 5 H 2.072805 1.077392 2.415680 3.042988 0.000000 6 C 2.506848 1.507747 3.486743 2.768273 2.195189 7 H 3.213172 2.130696 4.112946 3.538351 2.514926 8 H 2.640465 2.139540 3.710988 2.455859 3.073070 9 C 4.143941 3.687756 4.692483 4.378483 3.930072 10 C 3.687755 3.101970 4.485202 3.779367 3.583958 11 H 4.692483 4.485202 5.156413 4.780148 4.805049 12 H 4.378483 3.779367 4.780148 4.844852 3.717034 13 H 3.930072 3.583958 4.805049 3.717034 4.288197 14 C 3.557639 2.532745 4.433553 3.849728 2.867006 15 H 4.477073 3.449877 5.415475 4.643386 3.800080 16 H 3.886817 2.721091 4.588416 4.425341 2.624846 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 3.557639 4.477073 3.886817 0.000000 10 C 2.532745 3.449877 2.721091 1.315753 0.000000 11 H 4.433554 5.415475 4.588416 1.073356 2.091149 12 H 3.849728 4.643386 4.425341 1.074906 2.092839 13 H 2.867006 3.800080 2.624846 2.072805 1.077392 14 C 1.553523 2.160642 2.171010 2.506848 1.507747 15 H 2.160642 2.407026 2.530764 3.213172 2.130696 16 H 2.171010 2.530764 3.059495 2.640465 2.139540 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 H 2.415680 3.042988 0.000000 14 C 3.486743 2.768273 2.195189 0.000000 15 H 4.112946 3.538351 2.514926 1.086593 0.000000 16 H 3.710988 2.455859 3.073070 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344225 2.3249015 1.8442017 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 219.5287468944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470709 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.86D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.67D-06 4.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-08 4.10D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-10 2.80D-06. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115231 0.000417880 -0.000073596 2 6 -0.000132274 -0.000405815 -0.000091879 3 1 -0.000017814 0.000008226 -0.000032391 4 1 -0.000070251 0.000098222 0.000329270 5 1 0.000051392 -0.000084664 -0.000320057 6 6 -0.000021791 -0.000007908 0.000047702 7 1 0.000014620 -0.000030169 0.000005800 8 1 -0.000012129 0.000004151 0.000040529 9 6 0.000115031 0.000417914 0.000073615 10 6 0.000132472 -0.000405725 0.000091846 11 1 0.000017812 0.000008231 0.000032387 12 1 0.000070198 0.000098267 -0.000329264 13 1 -0.000051354 -0.000084695 0.000320062 14 6 0.000021798 -0.000007894 -0.000047696 15 1 -0.000014607 -0.000030178 -0.000005804 16 1 0.000012128 0.000004158 -0.000040525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417914 RMS 0.000161552 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88291 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045563 -1.033633 -0.446417 2 6 0 -1.522226 -0.068669 0.279018 3 1 0 -2.595437 -1.841271 -0.002087 4 1 0 -1.942889 -1.059044 -1.516135 5 1 0 -1.641176 -0.081223 1.349738 6 6 0 -0.729713 1.092433 -0.266200 7 1 0 -1.205453 2.023542 0.029736 8 1 0 -0.719079 1.060854 -1.350540 9 6 0 2.046076 -1.032624 0.446403 10 6 0 1.522260 -0.067910 -0.279019 11 1 0 2.596351 -1.839982 0.002063 12 1 0 1.943414 -1.058100 1.516121 13 1 0 1.641216 -0.080391 -1.349739 14 6 0 0.729171 1.092791 0.266215 15 1 0 1.204448 2.024140 -0.029710 16 1 0 0.718553 1.061193 1.350554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091153 0.000000 4 H 1.074934 2.092934 1.824839 0.000000 5 H 2.072869 1.077380 2.415742 3.043089 0.000000 6 C 2.506810 1.507812 3.486731 2.768209 2.195333 7 H 3.206061 2.130688 4.107291 3.526452 2.522359 8 H 2.638915 2.139235 3.709632 2.453385 3.073451 9 C 4.187916 3.700001 4.732726 4.445683 3.913695 10 C 3.700001 3.095206 4.491874 3.810519 3.558139 11 H 4.732727 4.491874 5.191790 4.849689 4.781851 12 H 4.445683 3.810520 4.849689 4.929293 3.719040 13 H 3.913695 3.558139 4.781851 3.719040 4.249856 14 C 3.567727 2.533366 4.442266 3.866144 2.858475 15 H 4.481763 3.451074 5.420451 4.649862 3.799080 16 H 3.906116 2.728711 4.608304 4.449335 2.621724 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567727 4.481763 3.906116 0.000000 10 C 2.533366 3.451074 2.728711 1.315787 0.000000 11 H 4.442266 5.420451 4.608304 1.073344 2.091152 12 H 3.866144 4.649862 4.449335 1.074934 2.092934 13 H 2.858475 3.799080 2.621724 2.072869 1.077380 14 C 1.553000 2.159858 2.170794 2.506810 1.507812 15 H 2.159858 2.410634 2.524375 3.206061 2.130688 16 H 2.170793 2.524375 3.059852 2.638915 2.139235 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 H 2.415742 3.043089 0.000000 14 C 3.486731 2.768210 2.195333 0.000000 15 H 4.107291 3.526452 2.522359 1.086679 0.000000 16 H 3.709632 2.453385 3.073451 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4820445 2.2996973 1.8338620 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 219.3806163467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528911 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.12D-06 4.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-08 4.01D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-10 2.76D-06. Inverted reduced A of dimension 221 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074071 0.000399763 -0.000051789 2 6 -0.000142825 -0.000389683 -0.000095976 3 1 -0.000015122 0.000008202 -0.000031146 4 1 -0.000055662 0.000087900 0.000335954 5 1 0.000040469 -0.000074937 -0.000325819 6 6 -0.000019564 -0.000003958 0.000040230 7 1 0.000015057 -0.000030365 0.000003232 8 1 -0.000010785 0.000003012 0.000040666 9 6 0.000073880 0.000399776 0.000051809 10 6 0.000143018 -0.000389587 0.000095939 11 1 0.000015120 0.000008205 0.000031141 12 1 0.000055614 0.000087938 -0.000335945 13 1 -0.000040438 -0.000074963 0.000325823 14 6 0.000019567 -0.000003946 -0.000040221 15 1 -0.000015043 -0.000030374 -0.000003235 16 1 0.000010785 0.000003018 -0.000040662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399776 RMS 0.000157155 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19722 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066116 -1.023172 -0.454980 2 6 0 -1.519027 -0.076963 0.277675 3 1 0 -2.613267 -1.834842 -0.014683 4 1 0 -1.986848 -1.028306 -1.526999 5 1 0 -1.615198 -0.109436 1.350243 6 6 0 -0.730823 1.089569 -0.262390 7 1 0 -1.206937 2.017615 0.042718 8 1 0 -0.725957 1.066044 -1.347011 9 6 0 2.066624 -1.022152 0.454967 10 6 0 1.519065 -0.076206 -0.277676 11 1 0 2.614178 -1.833545 0.014659 12 1 0 1.987358 -1.027340 1.526986 13 1 0 1.615252 -0.108616 -1.350244 14 6 0 0.730282 1.089928 0.262405 15 1 0 1.205935 2.018214 -0.042692 16 1 0 0.725428 1.066386 1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093026 1.824829 0.000000 5 H 2.072938 1.077360 2.415822 3.043184 0.000000 6 C 2.506746 1.507891 3.486709 2.768073 2.195522 7 H 3.198792 2.130695 4.101522 3.514243 2.529949 8 H 2.637530 2.138932 3.708393 2.451233 3.073708 9 C 4.231730 3.712372 4.773093 4.512079 3.897484 10 C 3.712372 3.088434 4.498682 3.841709 3.531972 11 H 4.773093 4.498682 5.227527 4.918796 4.758566 12 H 4.512079 3.841709 4.918796 5.012099 3.721854 13 H 3.897484 3.531973 4.758566 3.721854 4.210515 14 C 3.577663 2.534021 4.450886 3.882226 2.850113 15 H 4.486237 3.452220 5.425231 4.655998 3.798151 16 H 3.925072 2.736482 4.627987 4.472605 2.619369 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577663 4.486237 3.925073 0.000000 10 C 2.534021 3.452220 2.736483 1.315827 0.000000 11 H 4.450886 5.425231 4.627987 1.073334 2.091165 12 H 3.882226 4.655998 4.472605 1.074958 2.093026 13 H 2.850113 3.798151 2.619370 2.072938 1.077360 14 C 1.552494 2.159092 2.170581 2.506746 1.507891 15 H 2.159092 2.414383 2.517953 3.198792 2.130695 16 H 2.170581 2.517952 3.060123 2.637530 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 H 2.415822 3.043184 0.000000 14 C 3.486709 2.768074 2.195522 0.000000 15 H 4.101522 3.514243 2.529949 1.086758 0.000000 16 H 3.708393 2.451233 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325513 2.2748801 1.8234108 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 219.2358172360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578700 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.59D-06 4.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.46D-08 3.92D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-10 2.70D-06. Inverted reduced A of dimension 222 with in-core refinement. 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027920 0.000377925 -0.000027525 2 6 -0.000154715 -0.000370211 -0.000099240 3 1 -0.000012233 0.000007903 -0.000029046 4 1 -0.000039783 0.000076276 0.000339913 5 1 0.000028471 -0.000064028 -0.000328524 6 6 -0.000016840 0.000000121 0.000031374 7 1 0.000015124 -0.000029750 0.000000447 8 1 -0.000009126 0.000001707 0.000039859 9 6 0.000027740 0.000377917 0.000027544 10 6 0.000154898 -0.000370111 0.000099202 11 1 0.000012231 0.000007904 0.000029042 12 1 0.000039741 0.000076307 -0.000339906 13 1 -0.000028445 -0.000064047 0.000328530 14 6 0.000016841 0.000000130 -0.000031364 15 1 -0.000015111 -0.000029758 -0.000000451 16 1 0.000009127 0.000001713 -0.000039856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377925 RMS 0.000152217 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51153 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62858 4 -0.00964 0.94282 5 -0.01550 1.25704 6 -0.02165 1.57124 7 -0.02766 1.88542 8 -0.03323 2.19955 9 -0.03821 2.51357 10 -0.04254 2.82749 11 -0.04628 3.14139 12 -0.04953 3.45542 13 -0.05239 3.76958 14 -0.05490 4.08382 15 -0.05711 4.39810 16 -0.05907 4.71239 17 -0.06078 5.02669 18 -0.06230 5.34099 19 -0.06363 5.65529 20 -0.06480 5.96959 21 -0.06583 6.28389 22 -0.06674 6.59820 23 -0.06753 6.91252 24 -0.06823 7.22684 25 -0.06883 7.54118 26 -0.06936 7.85551 27 -0.06980 8.16983 28 -0.07018 8.48413 29 -0.07050 8.79839 30 -0.07077 9.11260 31 -0.07098 9.42673 32 -0.07117 9.74077 33 -0.07132 10.05477 34 -0.07145 10.36880 35 -0.07156 10.68292 36 -0.07167 10.99712 37 -0.07176 11.31138 38 -0.07185 11.62568 39 -0.07193 11.93998 40 -0.07201 12.25429 41 -0.07208 12.56860 42 -0.07215 12.88291 43 -0.07221 13.19722 44 -0.07226 13.51153 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066116 -1.023172 -0.454980 2 6 0 -1.519027 -0.076963 0.277675 3 1 0 -2.613267 -1.834842 -0.014683 4 1 0 -1.986848 -1.028306 -1.526999 5 1 0 -1.615198 -0.109436 1.350243 6 6 0 -0.730823 1.089569 -0.262390 7 1 0 -1.206937 2.017615 0.042718 8 1 0 -0.725957 1.066044 -1.347011 9 6 0 2.066624 -1.022152 0.454967 10 6 0 1.519065 -0.076206 -0.277676 11 1 0 2.614178 -1.833545 0.014659 12 1 0 1.987358 -1.027340 1.526986 13 1 0 1.615252 -0.108616 -1.350244 14 6 0 0.730282 1.089928 0.262405 15 1 0 1.205935 2.018214 -0.042692 16 1 0 0.725428 1.066386 1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093026 1.824829 0.000000 5 H 2.072938 1.077360 2.415822 3.043184 0.000000 6 C 2.506746 1.507891 3.486709 2.768073 2.195522 7 H 3.198792 2.130695 4.101522 3.514243 2.529949 8 H 2.637530 2.138932 3.708393 2.451233 3.073708 9 C 4.231730 3.712372 4.773093 4.512079 3.897484 10 C 3.712372 3.088434 4.498682 3.841709 3.531972 11 H 4.773093 4.498682 5.227527 4.918796 4.758566 12 H 4.512079 3.841709 4.918796 5.012099 3.721854 13 H 3.897484 3.531973 4.758566 3.721854 4.210515 14 C 3.577663 2.534021 4.450886 3.882226 2.850113 15 H 4.486237 3.452220 5.425231 4.655998 3.798151 16 H 3.925072 2.736482 4.627987 4.472605 2.619369 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577663 4.486237 3.925073 0.000000 10 C 2.534021 3.452220 2.736483 1.315827 0.000000 11 H 4.450886 5.425231 4.627987 1.073334 2.091165 12 H 3.882226 4.655998 4.472605 1.074958 2.093026 13 H 2.850113 3.798151 2.619370 2.072938 1.077360 14 C 1.552494 2.159092 2.170581 2.506746 1.507891 15 H 2.159092 2.414383 2.517953 3.198792 2.130695 16 H 2.170581 2.517952 3.060123 2.637530 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 H 2.415822 3.043184 0.000000 14 C 3.486709 2.768074 2.195522 0.000000 15 H 4.101522 3.514243 2.529949 1.086758 0.000000 16 H 3.708393 2.451233 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325513 2.2748801 1.8234108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.548311 0.396277 0.399826 -0.040426 -0.078620 2 C 0.548311 5.267898 -0.051179 -0.054759 0.398272 0.268846 3 H 0.396277 -0.051179 0.467700 -0.021811 -0.002170 0.002621 4 H 0.399826 -0.054759 -0.021811 0.471516 0.002328 -0.002003 5 H -0.040426 0.398272 -0.002170 0.002328 0.462424 -0.041344 6 C -0.078620 0.268846 0.002621 -0.002003 -0.041344 5.459647 7 H 0.000915 -0.048455 -0.000063 0.000067 -0.000442 0.387635 8 H 0.001886 -0.049949 0.000054 0.002350 0.002264 0.391173 9 C -0.000011 0.000819 0.000009 0.000002 0.000025 0.000742 10 C 0.000819 0.001074 0.000007 0.000060 0.000144 -0.091709 11 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 12 H 0.000002 0.000060 0.000000 0.000000 0.000032 -0.000006 13 H 0.000025 0.000144 0.000000 0.000032 0.000013 -0.000211 14 C 0.000742 -0.091709 -0.000071 -0.000006 -0.000211 0.246643 15 H -0.000048 0.003914 0.000001 0.000000 -0.000032 -0.044728 16 H 0.000118 -0.001502 0.000000 0.000006 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000819 0.000009 0.000002 2 C -0.048455 -0.049949 0.000819 0.001074 0.000007 0.000060 3 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 4 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 5 H -0.000442 0.002264 0.000025 0.000144 0.000000 0.000032 6 C 0.387635 0.391173 0.000742 -0.091709 -0.000071 -0.000006 7 H 0.504489 -0.023300 -0.000048 0.003914 0.000001 0.000000 8 H -0.023300 0.500305 0.000118 -0.001502 0.000000 0.000006 9 C -0.000048 0.000118 5.185861 0.548311 0.396277 0.399826 10 C 0.003914 -0.001502 0.548311 5.267898 -0.051179 -0.054759 11 H 0.000001 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000006 0.399826 -0.054759 -0.021811 0.471516 13 H -0.000032 0.001932 -0.040426 0.398272 -0.002170 0.002328 14 C -0.044728 -0.041275 -0.078620 0.268846 0.002621 -0.002003 15 H -0.001539 -0.000989 0.000915 -0.048455 -0.000063 0.000067 16 H -0.000989 0.002894 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 C 0.000144 -0.091709 0.003914 -0.001502 3 H 0.000000 -0.000071 0.000001 0.000000 4 H 0.000032 -0.000006 0.000000 0.000006 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246643 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001886 10 C 0.398272 0.268846 -0.048455 -0.049949 11 H -0.002170 0.002621 -0.000063 0.000054 12 H 0.002328 -0.002003 0.000067 0.002350 13 H 0.462424 -0.041344 -0.000442 0.002264 14 C -0.041344 5.459647 0.387635 0.391173 15 H -0.000442 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415685 2 C -0.191792 3 H 0.208624 4 H 0.202393 5 H 0.217191 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.415685 10 C -0.191792 11 H 0.208624 12 H 0.202393 13 H 0.217191 14 C -0.457339 15 H 0.222574 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 2 C 0.025399 6 C -0.020731 9 C -0.004668 10 C 0.025399 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.903144 2 C -0.480156 3 H 0.595987 4 H 0.394897 5 H 0.423365 6 C -0.914509 7 H 0.501431 8 H 0.382129 9 C -0.903144 10 C -0.480156 11 H 0.595987 12 H 0.394897 13 H 0.423365 14 C -0.914509 15 H 0.501431 16 H 0.382129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087740 2 C -0.056791 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.030949 7 H 0.000000 8 H 0.000000 9 C 0.087740 10 C -0.056791 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.030949 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1941 ZZ= -36.3211 XY= -0.0009 XZ= -0.5894 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6269 ZZ= 2.4998 XY= -0.0009 XZ= -0.5894 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 0.6042 ZZZ= 0.0000 XYY= -0.0039 XXY= -7.6810 XXZ= 0.0004 XZZ= 0.0003 YZZ= -1.1673 YYZ= -0.0004 XYZ= -0.9355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1561 YYYY= -258.7996 ZZZZ= -99.8286 XXXY= -0.0704 XXXZ= -38.0376 YYYX= -0.0336 YYYZ= -0.0090 ZZZX= -28.6928 ZZZY= -0.0077 XXYY= -131.7637 XXZZ= -117.7547 YYZZ= -63.0269 XXYZ= -0.0038 YYXZ= -11.5335 ZZXY= -0.0135 N-N= 2.192358172360D+02 E-N=-9.767329356881D+02 KE= 2.312753320952D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.610 -0.004 52.556 4.470 0.001 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027920 0.000377925 -0.000027525 2 6 -0.000154715 -0.000370211 -0.000099240 3 1 -0.000012233 0.000007903 -0.000029046 4 1 -0.000039783 0.000076276 0.000339913 5 1 0.000028471 -0.000064028 -0.000328524 6 6 -0.000016840 0.000000121 0.000031374 7 1 0.000015124 -0.000029750 0.000000447 8 1 -0.000009126 0.000001707 0.000039859 9 6 0.000027740 0.000377917 0.000027544 10 6 0.000154898 -0.000370111 0.000099202 11 1 0.000012231 0.000007904 0.000029042 12 1 0.000039741 0.000076307 -0.000339906 13 1 -0.000028445 -0.000064047 0.000328530 14 6 0.000016841 0.000000130 -0.000031364 15 1 -0.000015111 -0.000029758 -0.000000451 16 1 0.000009127 0.000001713 -0.000039856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377925 RMS 0.000152217 This type of calculation cannot be archived. ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 11 minutes 44.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 17:00:53 2013.