Entering Link 1 = C:\G09W\l1.exe PID= 4360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_IRC .chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06942 -1.20684 -0.17887 C -1.38991 -0.00088 0.41387 C -1.07077 1.20597 -0.17794 C 1.06949 1.20691 -0.17882 C 1.38963 0.00086 0.41399 C 1.07086 -1.20604 -0.17785 H -1.27558 -2.12465 0.33927 H -1.56732 -0.00143 1.47553 H 1.56707 0.00137 1.47562 H 1.09745 -1.28106 -1.24913 H 1.27767 -2.12316 0.34127 H -1.09498 -1.28089 -1.25025 H -1.27722 2.12308 0.34133 H -1.09712 1.28114 -1.24923 H 1.09555 1.28095 -1.25019 H 1.27513 2.12475 0.33949 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 -1.069418 -1.206843 -0.178869 2 6 0 -1.389908 -0.000879 0.413874 3 6 0 -1.070766 1.205972 -0.177939 4 6 0 1.069490 1.206912 -0.178815 5 6 0 1.389633 0.000857 0.413987 6 6 0 1.070860 -1.206036 -0.177854 7 1 0 -1.275583 -2.124647 0.339266 8 1 0 -1.567320 -0.001426 1.475528 9 1 0 1.567069 0.001371 1.475616 10 1 0 1.097450 -1.281064 -1.249126 11 1 0 1.277668 -2.123158 0.341273 12 1 0 -1.094981 -1.280893 -1.250245 13 1 0 -1.277218 2.123082 0.341325 14 1 0 -1.097115 1.281141 -1.249233 15 1 0 1.095551 1.280945 -1.250191 16 1 0 1.275126 2.124746 0.339487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412816 1.381515 0.000000 4 C 3.225080 2.803333 2.140256 0.000000 5 C 2.803025 2.779542 2.802899 1.381475 0.000000 6 C 2.140278 2.803199 3.225577 2.412949 1.381478 7 H 1.073933 2.128151 3.376755 4.106953 3.409799 8 H 2.106648 1.076376 2.106734 3.339116 3.141727 9 H 3.338887 3.141817 3.338185 2.106669 1.076355 10 H 2.417907 3.254442 3.468998 2.708574 2.120056 11 H 2.572740 3.409590 4.107046 3.376862 2.128207 12 H 1.074236 2.120073 2.708306 3.467286 3.253592 13 H 3.376712 2.128185 1.073941 2.572344 3.408990 14 H 2.708599 2.120195 1.074251 2.417743 3.254127 15 H 3.467551 3.254181 2.418321 1.074247 2.120047 16 H 4.106710 3.409725 2.571981 1.073938 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338376 2.425751 0.000000 9 H 2.106660 3.727186 3.134390 0.000000 10 H 1.074225 2.977567 4.020225 3.047852 0.000000 11 H 1.073953 2.553252 3.725888 2.425719 1.808582 12 H 2.417952 1.808614 3.047947 4.020078 2.192431 13 H 4.106829 4.247730 2.425718 3.725351 4.444861 14 H 3.469008 3.762256 3.048015 4.020011 3.373575 15 H 2.708430 4.443727 4.020560 3.047895 2.562010 16 H 3.376903 4.956153 3.727022 2.425849 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978557 0.000000 13 H 4.955603 3.762094 0.000000 14 H 4.445060 2.562035 1.808639 0.000000 15 H 3.762159 3.370674 2.978616 2.192666 0.000000 16 H 4.247905 4.443313 2.552345 2.977117 1.808680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5345965 3.7582337 2.3799141 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8221984050 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) = -231.602802386 A.U. after 11 cycles Convg = 0.7384D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03908 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66471 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52287 -0.50445 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31343 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17060 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31834 0.34066 0.35700 0.37640 0.38687 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43026 0.48108 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84101 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98632 1.00486 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08302 1.09471 1.12982 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31740 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37298 1.37359 1.40830 1.41333 Alpha virt. eigenvalues -- 1.43860 1.46684 1.47396 1.61228 1.78591 Alpha virt. eigenvalues -- 1.84868 1.86641 1.97384 2.11067 2.63460 Alpha virt. eigenvalues -- 2.69551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341919 0.439240 -0.105796 -0.019999 -0.032979 0.081198 2 C 0.439240 5.281996 0.439238 -0.032972 -0.086027 -0.032972 3 C -0.105796 0.439238 5.341993 0.081186 -0.032985 -0.019995 4 C -0.019999 -0.032972 0.081186 5.341998 0.439224 -0.105748 5 C -0.032979 -0.086027 -0.032985 0.439224 5.281972 0.439223 6 C 0.081198 -0.032972 -0.019995 -0.105748 0.439223 5.342007 7 H 0.392455 -0.044232 0.003246 0.000120 0.000416 -0.009486 8 H -0.043468 0.407757 -0.043455 0.000475 -0.000293 0.000472 9 H 0.000474 -0.000293 0.000473 -0.043455 0.407744 -0.043456 10 H -0.016267 -0.000075 0.000331 0.000910 -0.054313 0.395189 11 H -0.009469 0.000416 0.000120 0.003244 -0.044231 0.392462 12 H 0.395189 -0.054305 0.000910 0.000333 -0.000076 -0.016276 13 H 0.003247 -0.044237 0.392454 -0.009482 0.000417 0.000120 14 H 0.000908 -0.054280 0.395180 -0.016270 -0.000077 0.000331 15 H 0.000332 -0.000075 -0.016256 0.395197 -0.054320 0.000912 16 H 0.000120 0.000417 -0.009492 0.392453 -0.044219 0.003243 7 8 9 10 11 12 1 C 0.392455 -0.043468 0.000474 -0.016267 -0.009469 0.395189 2 C -0.044232 0.407757 -0.000293 -0.000075 0.000416 -0.054305 3 C 0.003246 -0.043455 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043455 0.000910 0.003244 0.000333 5 C 0.000416 -0.000293 0.407744 -0.054313 -0.044231 -0.000076 6 C -0.009486 0.000472 -0.043456 0.395189 0.392462 -0.016276 7 H 0.468341 -0.002369 -0.000007 0.000225 -0.000080 -0.023483 8 H -0.002369 0.469733 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469704 0.002373 -0.002369 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477428 -0.023488 -0.001572 11 H -0.000080 -0.000007 -0.002369 -0.023488 0.468346 0.000227 12 H -0.023483 0.002374 -0.000006 -0.001572 0.000227 0.477437 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000332 0.000120 2 C -0.044237 -0.054280 -0.000075 0.000417 3 C 0.392454 0.395180 -0.016256 -0.009492 4 C -0.009482 -0.016270 0.395197 0.392453 5 C 0.000417 -0.000077 -0.054320 -0.044219 6 C 0.000120 0.000331 0.000912 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002366 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468360 -0.023484 0.000226 -0.000080 14 H -0.023484 0.477388 -0.001572 0.000225 15 H 0.000226 -0.001572 0.477419 -0.023476 16 H -0.000080 0.000225 -0.023476 0.468300 Mulliken atomic charges: 1 1 C -0.427104 2 C -0.219597 3 C -0.427154 4 C -0.427217 5 C -0.219477 6 C -0.427226 7 H 0.214945 8 H 0.208755 9 H 0.208781 10 H 0.217622 11 H 0.214920 12 H 0.217606 13 H 0.214926 14 H 0.217642 15 H 0.217603 16 H 0.214975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005446 2 C -0.010842 3 C 0.005415 4 C 0.005361 5 C -0.010696 6 C 0.005317 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064604 2 C -0.168987 3 C 0.064434 4 C 0.064294 5 C -0.168727 6 C 0.064228 7 H 0.004916 8 H 0.022894 9 H 0.022875 10 H 0.003684 11 H 0.004897 12 H 0.003653 13 H 0.004879 14 H 0.003698 15 H 0.003668 16 H 0.004989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073173 2 C -0.146093 3 C 0.073011 4 C 0.072951 5 C -0.145852 6 C 0.072809 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0003 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8211 YY= -35.7151 ZZ= -36.1429 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1779 ZZ= 2.7502 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= 0.0015 ZZZ= -1.4132 XYY= 0.0013 XXY= -0.0040 XXZ= 2.2493 XZZ= 0.0015 YZZ= 0.0009 YYZ= 1.4211 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2312 YYYY= -307.7948 ZZZZ= -89.1417 XXXY= -0.0296 XXXZ= -0.0043 YYYX= -0.0031 YYYZ= 0.0030 ZZZX= -0.0014 ZZZY= -0.0004 XXYY= -116.4799 XXZZ= -76.0024 YYZZ= -68.2346 XXYZ= -0.0024 YYXZ= -0.0008 ZZXY= -0.0065 N-N= 2.288221984050D+02 E-N=-9.959895744529D+02 KE= 2.312128863915D+02 Exact polarizability: 63.758 -0.010 74.247 -0.003 0.000 50.335 Approx polarizability: 59.560 -0.012 74.171 -0.004 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007406 0.000010462 0.000036525 2 6 0.000016734 0.000037953 -0.000060612 3 6 0.000014681 -0.000049494 0.000026402 4 6 -0.000041777 -0.000072926 0.000051315 5 6 0.000071924 0.000008139 -0.000042874 6 6 -0.000002433 0.000063212 0.000019749 7 1 0.000014767 -0.000006246 -0.000002617 8 1 0.000003979 0.000003073 -0.000007768 9 1 -0.000026668 0.000003088 0.000014070 10 1 -0.000013094 -0.000004411 -0.000018054 11 1 -0.000021091 0.000013640 0.000000578 12 1 -0.000002637 -0.000001337 -0.000006277 13 1 -0.000005769 -0.000000625 -0.000012071 14 1 -0.000002523 -0.000004439 0.000007642 15 1 -0.000018363 0.000011946 -0.000000131 16 1 0.000019675 -0.000012034 -0.000005878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072926 RMS 0.000027078 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090382 -1.203676 -0.185524 2 6 0 -1.389897 -0.007438 0.405573 3 6 0 -1.049789 1.209159 -0.187892 4 6 0 1.048524 1.210077 -0.188752 5 6 0 1.389646 -0.005707 0.405696 6 6 0 1.091839 -1.202850 -0.184494 7 1 0 -1.276539 -2.125275 0.332716 8 1 0 -1.567330 -0.004260 1.467225 9 1 0 1.567082 -0.001468 1.467323 10 1 0 1.083154 -1.277760 -1.255878 11 1 0 1.278681 -2.123789 0.334713 12 1 0 -1.080702 -1.277574 -1.256980 13 1 0 -1.276213 2.122458 0.331291 14 1 0 -1.111424 1.284458 -1.259081 15 1 0 1.109818 1.284268 -1.260032 16 1 0 1.274178 2.124117 0.329455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367513 0.000000 3 C 2.413178 1.395702 0.000000 4 C 3.225079 2.789528 2.098313 0.000000 5 C 2.816950 2.779543 2.789101 1.395659 0.000000 6 C 2.182221 2.817126 3.225581 2.413320 1.367540 7 H 1.073580 2.122120 3.382440 4.099076 3.406822 8 H 2.097060 1.076382 2.116518 3.325593 3.141743 9 H 3.352510 3.141826 3.324661 2.116443 1.076362 10 H 2.423923 3.238845 3.445984 2.707266 2.114919 11 H 2.594169 3.406651 4.099199 3.382551 2.122174 12 H 1.074045 2.114931 2.706981 3.444288 3.238017 13 H 3.371171 2.134221 1.074678 2.550939 3.411953 14 H 2.709940 2.125468 1.075599 2.411744 3.269763 15 H 3.490746 3.269759 2.412266 1.075594 2.125320 16 H 4.114675 3.412714 2.550611 1.074676 2.134314 6 7 8 9 10 6 C 0.000000 7 H 2.593759 0.000000 8 H 3.352010 2.422886 0.000000 9 H 2.097064 3.726134 3.134413 0.000000 10 H 1.074034 2.968175 4.007762 3.046133 0.000000 11 H 1.073599 2.555221 3.724884 2.422855 1.812174 12 H 2.423993 1.812204 3.046216 4.007622 2.163856 13 H 4.114776 4.247733 2.428585 3.726387 4.432516 14 H 3.492249 3.766611 3.049818 4.032527 3.373595 15 H 2.709771 4.456067 4.033033 3.049700 2.562170 16 H 3.371365 4.956158 3.728093 2.428713 3.757997 11 12 13 14 15 11 H 0.000000 12 H 2.969217 0.000000 13 H 4.955614 3.757798 0.000000 14 H 4.457457 2.562217 1.805182 0.000000 15 H 3.766507 3.370671 2.987979 2.221242 0.000000 16 H 4.247912 4.430998 2.550392 2.986565 1.805224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5345239 3.7576325 2.3796400 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 228.8191152861 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) = -231.603910466 A.U. after 11 cycles Convg = 0.4500D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.68D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.45D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011935249 0.001153423 0.000281641 2 6 0.000114479 -0.003514322 0.000503949 3 6 0.012701345 0.002236623 -0.001533472 4 6 -0.012731574 0.002199150 -0.001497589 5 6 -0.000021868 -0.003547053 0.000527202 6 6 0.011925949 0.001216468 0.000273431 7 1 -0.000102204 0.000062277 0.000034801 8 1 -0.000099202 -0.000134652 -0.000020842 9 1 0.000075807 -0.000134898 0.000001526 10 1 -0.000654405 0.000181372 0.000477363 11 1 0.000097757 0.000081589 0.000037777 12 1 0.000636625 0.000184827 0.000489043 13 1 0.000044367 -0.000131811 -0.000133841 14 1 -0.000686470 0.000136968 0.000347761 15 1 0.000663037 0.000154006 0.000338989 16 1 -0.000028394 -0.000143968 -0.000127739 ------------------------------------------------------------------- Cartesian Forces: Max 0.012731574 RMS 0.003690325 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.29068 # 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 -1.110620 -1.201284 -0.184319 2 6 0 -1.389548 -0.013574 0.406123 3 6 0 -1.027866 1.212691 -0.189837 4 6 0 1.026565 1.213563 -0.190624 5 6 0 1.389416 -0.011866 0.406275 6 6 0 1.112046 -1.200373 -0.183314 7 1 0 -1.279191 -2.125797 0.334018 8 1 0 -1.569218 -0.006823 1.467283 9 1 0 1.568756 -0.004080 1.467485 10 1 0 1.069754 -1.274599 -1.253288 11 1 0 1.281250 -2.124221 0.336008 12 1 0 -1.067502 -1.274442 -1.254332 13 1 0 -1.275073 2.121594 0.329225 14 1 0 -1.125072 1.287652 -1.259333 15 1 0 1.123211 1.287614 -1.260233 16 1 0 1.273167 2.123157 0.327512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355389 0.000000 3 C 2.415400 1.410570 0.000000 4 C 3.224761 2.774811 2.054432 0.000000 5 C 2.830847 2.778964 2.774553 1.410541 0.000000 6 C 2.222666 2.830883 3.225236 2.415460 1.355396 7 H 1.073226 2.116332 3.388671 4.091832 3.405200 8 H 2.089220 1.076283 2.127515 3.313018 3.143131 9 H 3.367611 3.142951 3.312053 2.127428 1.076285 10 H 2.429423 3.223662 3.423091 2.705932 2.109699 11 H 2.616027 3.404836 4.091884 3.388659 2.116290 12 H 1.073378 2.109648 2.705652 3.421514 3.223067 13 H 3.366347 2.139617 1.075473 2.528301 3.414249 14 H 2.711212 2.129996 1.076518 2.403575 3.284152 15 H 3.513147 3.283868 2.403850 1.076516 2.129968 16 H 4.122660 3.414945 2.528113 1.075472 2.139636 6 7 8 9 10 6 C 0.000000 7 H 2.615732 0.000000 8 H 3.367225 2.420424 0.000000 9 H 2.089219 3.727899 3.137975 0.000000 10 H 1.073379 2.960004 3.996615 3.043982 0.000000 11 H 1.073229 2.560442 3.726704 2.420309 1.814511 12 H 2.429608 1.814518 3.043972 3.996494 2.137256 13 H 4.122681 4.247396 2.431431 3.728470 4.420033 14 H 3.514653 3.770167 3.050798 4.044851 3.373786 15 H 2.711081 4.468170 4.045254 3.050808 2.562780 16 H 3.366416 4.956631 3.730287 2.431471 3.753006 11 12 13 14 15 11 H 0.000000 12 H 2.961071 0.000000 13 H 4.955985 3.752839 0.000000 14 H 4.469495 2.562746 1.800410 0.000000 15 H 3.770090 3.370962 2.995608 2.248283 0.000000 16 H 4.247395 4.418670 2.548241 2.994611 1.800432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5317220 3.7581312 2.3791448 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 228.8078403360 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) = -231.607026633 A.U. after 10 cycles Convg = 0.9284D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.82D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.71D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021455270 0.001782952 0.000607042 2 6 0.000439874 -0.005724186 0.000983780 3 6 0.023673955 0.003757882 -0.002406111 4 6 -0.023685118 0.003733086 -0.002362177 5 6 -0.000409373 -0.005727713 0.000996995 6 6 0.021445203 0.001813612 0.000606728 7 1 -0.000396468 0.000017507 0.000063739 8 1 -0.000226787 -0.000222049 -0.000006363 9 1 0.000226034 -0.000224494 -0.000004392 10 1 -0.001076557 0.000301003 0.000574947 11 1 0.000396383 0.000017951 0.000060843 12 1 0.001071136 0.000298210 0.000573543 13 1 0.000225900 -0.000178692 -0.000199524 14 1 -0.001111305 0.000266778 0.000355722 15 1 0.001106333 0.000269491 0.000353014 16 1 -0.000223940 -0.000181338 -0.000197784 ------------------------------------------------------------------- Cartesian Forces: Max 0.023685118 RMS 0.006712803 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 0.58126 # 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 -1.130645 -1.199571 -0.183502 2 6 0 -1.388998 -0.018863 0.406998 3 6 0 -1.005350 1.216078 -0.191791 4 6 0 1.004041 1.216927 -0.192546 5 6 0 1.388888 -0.017159 0.407163 6 6 0 1.132064 -1.198633 -0.182493 7 1 0 -1.284812 -2.126349 0.334783 8 1 0 -1.572067 -0.008936 1.467418 9 1 0 1.571598 -0.006214 1.467636 10 1 0 1.058108 -1.271688 -1.250253 11 1 0 1.286878 -2.124771 0.336746 12 1 0 -1.055907 -1.271552 -1.251283 13 1 0 -1.271921 2.120484 0.327386 14 1 0 -1.137002 1.290770 -1.258621 15 1 0 1.135087 1.290748 -1.259514 16 1 0 1.270040 2.122036 0.325692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345180 0.000000 3 C 2.418911 1.425066 0.000000 4 C 3.224349 2.759214 2.009392 0.000000 5 C 2.845177 2.777886 2.758985 1.425035 0.000000 6 C 2.262709 2.845190 3.224818 2.418971 1.345189 7 H 1.072988 2.111295 3.395173 4.085880 3.406258 8 H 2.082787 1.076152 2.138878 3.300689 3.145069 9 H 3.384151 3.144875 3.299751 2.138785 1.076154 10 H 2.435939 3.210043 3.401057 2.704602 2.104824 11 H 2.640278 3.405891 4.085944 3.395158 2.111254 12 H 1.072811 2.104774 2.704327 3.399535 3.209512 13 H 3.362102 2.144026 1.076361 2.503348 3.414057 14 H 2.712512 2.133759 1.077515 2.392913 3.296306 15 H 3.534549 3.295960 2.393132 1.077517 2.133740 16 H 4.129848 3.414753 2.503188 1.076359 2.144042 6 7 8 9 10 6 C 0.000000 7 H 2.639985 0.000000 8 H 3.383771 2.418433 0.000000 9 H 2.082781 3.733284 3.143666 0.000000 10 H 1.072808 2.955005 3.987242 3.041713 0.000000 11 H 1.072991 2.571691 3.732123 2.418318 1.816219 12 H 2.436154 1.816227 3.041702 3.987153 2.114016 13 H 4.129849 4.246859 2.433965 3.729426 4.407359 14 H 3.536076 3.773259 3.051197 4.056003 3.374132 15 H 2.712379 4.480430 4.056355 3.051229 2.563610 16 H 3.362161 4.957432 3.731240 2.434013 3.747784 11 12 13 14 15 11 H 0.000000 12 H 2.956089 0.000000 13 H 4.956786 3.747634 0.000000 14 H 4.481775 2.563615 1.795006 0.000000 15 H 3.773177 3.371336 3.000067 2.272089 0.000000 16 H 4.246855 4.406055 2.541963 2.999150 1.795029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274143 3.7585682 2.3782538 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 228.7896759406 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) = -231.611647070 A.U. after 11 cycles Convg = 0.3622D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.18D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027679087 0.001557549 0.000475361 2 6 0.000954577 -0.006292525 0.001559314 3 6 0.031709599 0.004517870 -0.002935594 4 6 -0.031720487 0.004485796 -0.002893274 5 6 -0.000930036 -0.006298169 0.001575385 6 6 0.027672102 0.001593258 0.000483477 7 1 -0.000886521 -0.000032273 0.000033472 8 1 -0.000398288 -0.000216812 0.000004074 9 1 0.000397944 -0.000218899 0.000005877 10 1 -0.001188417 0.000337120 0.000637020 11 1 0.000888225 -0.000032042 0.000030756 12 1 0.001182593 0.000334827 0.000637865 13 1 0.000543705 -0.000209098 -0.000227167 14 1 -0.001202354 0.000341084 0.000419178 15 1 0.001196986 0.000342896 0.000419461 16 1 -0.000540539 -0.000210581 -0.000225205 ------------------------------------------------------------------- Cartesian Forces: Max 0.031720487 RMS 0.008782732 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 0.87185 # 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 -1.150440 -1.198532 -0.183059 2 6 0 -1.388161 -0.023143 0.408116 3 6 0 -0.982303 1.219147 -0.193672 4 6 0 0.980986 1.219972 -0.194400 5 6 0 1.388067 -0.021443 0.408292 6 6 0 1.151855 -1.197568 -0.182042 7 1 0 -1.294045 -2.127003 0.334941 8 1 0 -1.575827 -0.010329 1.467558 9 1 0 1.575355 -0.007624 1.467790 10 1 0 1.048650 -1.269236 -1.246991 11 1 0 1.296128 -2.125421 0.336884 12 1 0 -1.046494 -1.269115 -1.248011 13 1 0 -1.266263 2.119217 0.325765 14 1 0 -1.146449 1.293713 -1.257035 15 1 0 1.144491 1.293702 -1.257921 16 1 0 1.264409 2.120758 0.324086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336988 0.000000 3 C 2.423541 1.438804 0.000000 4 C 3.223704 2.742485 1.963290 0.000000 5 C 2.859939 2.776229 2.742276 1.438772 0.000000 6 C 2.302295 2.859938 3.224171 2.423603 1.336997 7 H 1.072849 2.107235 3.401960 4.081448 3.410643 8 H 2.077815 1.076011 2.150248 3.288318 3.147512 9 H 3.401988 3.147313 3.287406 2.150149 1.076013 10 H 2.443961 3.198465 3.380281 2.703458 2.100513 11 H 2.667426 3.410287 4.081528 3.401946 2.107196 12 H 1.072338 2.100462 2.703183 3.378806 3.197986 13 H 3.358537 2.147405 1.077300 2.475751 3.410968 14 H 2.713803 2.136648 1.078538 2.379204 3.305559 15 H 3.554331 3.305161 2.379377 1.078539 2.136633 16 H 4.135986 3.411672 2.475619 1.077298 2.147419 6 7 8 9 10 6 C 0.000000 7 H 2.667123 0.000000 8 H 3.401612 2.417133 0.000000 9 H 2.077804 3.742803 3.151183 0.000000 10 H 1.072336 2.954063 3.980138 3.039593 0.000000 11 H 1.072851 2.590174 3.741679 2.417020 1.817404 12 H 2.444207 1.817413 3.039580 3.980079 2.095144 13 H 4.135967 4.246320 2.436080 3.728601 4.394769 14 H 3.555882 3.775907 3.050950 4.065264 3.374503 15 H 2.713668 4.492760 4.065570 3.050999 2.564753 16 H 3.358589 4.958758 3.730415 2.436136 3.742579 11 12 13 14 15 11 H 0.000000 12 H 2.955170 0.000000 13 H 4.958117 3.742441 0.000000 14 H 4.494134 2.564793 1.789152 0.000000 15 H 3.775817 3.371728 3.000212 2.290941 0.000000 16 H 4.246317 4.393518 2.530673 2.999364 1.789175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5221574 3.7590334 2.3771411 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 228.7724028536 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) = -231.617209482 A.U. after 11 cycles Convg = 0.3459D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.67D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.24D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030971210 0.000903523 0.000101509 2 6 0.001582548 -0.005635748 0.002034195 3 6 0.036528880 0.004508884 -0.003080956 4 6 -0.036539395 0.004472070 -0.003038344 5 6 -0.001562872 -0.005641801 0.002052062 6 6 0.030966965 0.000941099 0.000113192 7 1 -0.001516147 -0.000074454 -0.000034315 8 1 -0.000558755 -0.000132288 0.000006058 9 1 0.000558530 -0.000134272 0.000007946 10 1 -0.001044408 0.000299436 0.000652988 11 1 0.001518653 -0.000073740 -0.000036628 12 1 0.001038709 0.000297029 0.000653482 13 1 0.000962212 -0.000229218 -0.000214595 14 1 -0.001002399 0.000364700 0.000498168 15 1 0.000997425 0.000365755 0.000498278 16 1 -0.000958737 -0.000230973 -0.000213041 ------------------------------------------------------------------- Cartesian Forces: Max 0.036539395 RMS 0.009935842 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 1.16242 # 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 -1.170034 -1.198058 -0.182947 2 6 0 -1.386989 -0.026412 0.409398 3 6 0 -0.958953 1.221779 -0.195418 4 6 0 0.957630 1.222581 -0.196120 5 6 0 1.386906 -0.024716 0.409586 6 6 0 1.171447 -1.197071 -0.181923 7 1 0 -1.307444 -2.127730 0.334464 8 1 0 -1.580365 -0.010817 1.467643 9 1 0 1.579892 -0.008125 1.467889 10 1 0 1.041635 -1.267419 -1.243675 11 1 0 1.309547 -2.126140 0.336392 12 1 0 -1.039520 -1.267315 -1.244688 13 1 0 -1.257839 2.117857 0.324447 14 1 0 -1.152980 1.296453 -1.254725 15 1 0 1.150986 1.296444 -1.255607 16 1 0 1.256010 2.119386 0.322778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330675 0.000000 3 C 2.429057 1.451550 0.000000 4 C 3.222828 2.724679 1.916584 0.000000 5 C 2.875025 2.773896 2.724488 1.451518 0.000000 6 C 2.341481 2.875013 3.223293 2.429121 1.330684 7 H 1.072793 2.104157 3.409021 4.078806 3.418747 8 H 2.074214 1.075881 2.161300 3.275789 3.150298 9 H 3.421008 3.150099 3.274903 2.161197 1.075884 10 H 2.453861 3.189195 3.361145 2.702688 2.096853 11 H 2.698031 3.418405 4.078905 3.409009 2.104120 12 H 1.071972 2.096801 2.702415 3.359715 3.188764 13 H 3.355659 2.149834 1.078215 2.445570 3.404782 14 H 2.715065 2.138700 1.079516 2.362367 3.311561 15 H 3.572153 3.311119 2.362503 1.079517 2.138689 16 H 4.140879 3.405496 2.445463 1.078214 2.149847 6 7 8 9 10 6 C 0.000000 7 H 2.697718 0.000000 8 H 3.420634 2.416589 0.000000 9 H 2.074198 3.756872 3.160259 0.000000 10 H 1.071969 2.957842 3.975573 3.037782 0.000000 11 H 1.072796 2.616992 3.755784 2.416477 1.818182 12 H 2.454135 1.818191 3.037769 3.975545 2.081155 13 H 4.140843 4.245888 2.437657 3.725584 4.382542 14 H 3.573727 3.778148 3.050065 4.072241 3.374892 15 H 2.714928 4.505238 4.072506 3.050131 2.566222 16 H 3.355705 4.960788 3.727399 2.437721 3.737670 11 12 13 14 15 11 H 0.000000 12 H 2.958971 0.000000 13 H 4.960153 3.737544 0.000000 14 H 4.506643 2.566296 1.783111 0.000000 15 H 3.778053 3.372135 2.995618 2.303966 0.000000 16 H 4.245885 4.381341 2.513850 2.994824 1.783133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165311 3.7592682 2.3758479 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 228.7616431428 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) = -231.623238410 A.U. after 11 cycles Convg = 0.2991D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.99D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032118569 0.000234333 -0.000308316 2 6 0.002244635 -0.004377464 0.002286525 3 6 0.038446393 0.003916363 -0.002904279 4 6 -0.038456209 0.003877028 -0.002863305 5 6 -0.002229446 -0.004384012 0.002305525 6 6 0.032116561 0.000272410 -0.000294702 7 1 -0.002187069 -0.000095265 -0.000116841 8 1 -0.000678903 0.000000921 -0.000005468 9 1 0.000678806 -0.000000939 -0.000003532 10 1 -0.000751719 0.000207197 0.000627951 11 1 0.002189945 -0.000093891 -0.000118697 12 1 0.000746442 0.000204558 0.000628033 13 1 0.001380946 -0.000234227 -0.000173081 14 1 -0.000635000 0.000354531 0.000555998 15 1 0.000630746 0.000354676 0.000556056 16 1 -0.001377558 -0.000236220 -0.000171869 ------------------------------------------------------------------- Cartesian Forces: Max 0.038456209 RMS 0.010352654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 1.45299 # 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 -1.189512 -1.197986 -0.183105 2 6 0 -1.385450 -0.028757 0.410754 3 6 0 -0.935605 1.223888 -0.196975 4 6 0 0.934277 1.224666 -0.197653 5 6 0 1.385375 -0.027064 0.410953 6 6 0 1.190924 -1.196976 -0.182072 7 1 0 -1.325359 -2.128418 0.333378 8 1 0 -1.585531 -0.010280 1.467596 9 1 0 1.585058 -0.007601 1.467857 10 1 0 1.037144 -1.266386 -1.240418 11 1 0 1.327484 -2.126815 0.335293 12 1 0 -1.035064 -1.266300 -1.241430 13 1 0 -1.246782 2.116442 0.323485 14 1 0 -1.156487 1.298976 -1.251883 15 1 0 1.154463 1.298965 -1.252763 16 1 0 1.244977 2.117957 0.321823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325956 0.000000 3 C 2.435188 1.463152 0.000000 4 C 3.221791 2.705986 1.869882 0.000000 5 C 2.890329 2.770826 2.705810 1.463120 0.000000 6 C 2.380436 2.890308 3.222256 2.435254 1.325965 7 H 1.072805 2.101945 3.416305 4.078127 3.430712 8 H 2.071785 1.075774 2.171721 3.263063 3.153262 9 H 3.441065 3.153067 3.262203 2.171617 1.075777 10 H 2.465885 3.182304 3.343947 2.702458 2.093850 11 H 2.732531 3.430387 4.078247 3.416295 2.101911 12 H 1.071714 2.093799 2.702188 3.342557 3.181918 13 H 3.353408 2.151446 1.079055 2.413268 3.395662 14 H 2.716284 2.140014 1.080397 2.342694 3.314283 15 H 3.587917 3.313803 2.342800 1.080398 2.140006 16 H 4.144535 3.396386 2.413182 1.079055 2.151458 6 7 8 9 10 6 C 0.000000 7 H 2.732206 0.000000 8 H 3.440691 2.416744 0.000000 9 H 2.071767 3.775637 3.170590 0.000000 10 H 1.071711 2.966708 3.973610 3.036363 0.000000 11 H 1.072808 2.652844 3.774585 2.416633 1.818654 12 H 2.466185 1.818663 3.036350 3.973613 2.072209 13 H 4.144482 4.245598 2.438583 3.720277 4.370999 14 H 3.589514 3.780026 3.048573 4.076787 3.375386 15 H 2.716142 4.517999 4.077014 3.048654 2.568061 16 H 3.353448 4.963714 3.722091 2.438656 3.733305 11 12 13 14 15 11 H 0.000000 12 H 2.967857 0.000000 13 H 4.963085 3.733192 0.000000 14 H 4.519434 2.568170 1.777129 0.000000 15 H 3.779924 3.372647 2.986437 2.310951 0.000000 16 H 4.245596 4.369845 2.491760 2.985684 1.777150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112028 3.7587801 2.3743342 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 228.7622613068 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) = -231.629377202 A.U. after 11 cycles Convg = 0.2416D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031873096 -0.000218544 -0.000635924 2 6 0.002849056 -0.003007472 0.002301096 3 6 0.037935877 0.002986952 -0.002512955 4 6 -0.037944666 0.002947110 -0.002475305 5 6 -0.002837864 -0.003014535 0.002320888 6 6 0.031872650 -0.000180894 -0.000621551 7 1 -0.002811826 -0.000081834 -0.000194721 8 1 -0.000749095 0.000149828 -0.000030098 9 1 0.000749174 0.000148122 -0.000028178 10 1 -0.000405897 0.000084482 0.000576854 11 1 0.002814802 -0.000079779 -0.000196176 12 1 0.000401221 0.000081571 0.000576521 13 1 0.001702708 -0.000230414 -0.000117488 14 1 -0.000229350 0.000324373 0.000576800 15 1 0.000225981 0.000323559 0.000576866 16 1 -0.001699676 -0.000232526 -0.000116630 ------------------------------------------------------------------- Cartesian Forces: Max 0.037944666 RMS 0.010218027 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= -0.0018588172 Current lowest Hessian eigenvalue = 0.0005950826 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 1.74356 # 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 -1.209040 -1.198143 -0.183469 2 6 0 -1.383538 -0.030309 0.412104 3 6 0 -0.912615 1.225426 -0.198308 4 6 0 0.911282 1.226179 -0.198964 5 6 0 1.383468 -0.028621 0.412316 6 6 0 1.210452 -1.197110 -0.182426 7 1 0 -1.348019 -2.128884 0.331749 8 1 0 -1.591183 -0.008672 1.467343 9 1 0 1.590711 -0.006005 1.467617 10 1 0 1.035136 -1.266249 -1.237280 11 1 0 1.350166 -2.127265 0.333655 12 1 0 -1.033088 -1.266185 -1.238292 13 1 0 -1.233579 2.114960 0.322901 14 1 0 -1.157191 1.301277 -1.248699 15 1 0 1.155144 1.301256 -1.249577 16 1 0 1.231795 2.116461 0.321245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322496 0.000000 3 C 2.441674 1.473513 0.000000 4 C 3.220767 2.686701 1.823897 0.000000 5 C 2.905829 2.767006 2.686539 1.473481 0.000000 6 C 2.419493 2.905800 3.221233 2.441742 1.322505 7 H 1.072867 2.100414 3.423730 4.079528 3.446537 8 H 2.070279 1.075692 2.181249 3.250195 3.156268 9 H 3.462064 3.156082 3.249364 2.181145 1.075696 10 H 2.480218 3.177735 3.328910 2.702894 2.091465 11 H 2.771321 3.446231 4.079668 3.423724 2.100381 12 H 1.071560 2.091414 2.702630 3.327560 3.177392 13 H 3.351666 2.152353 1.079791 2.379644 3.384062 14 H 2.717445 2.140706 1.081153 2.320811 3.313993 15 H 3.601798 3.313481 2.320893 1.081154 2.140699 16 H 4.147170 3.384796 2.379575 1.079791 2.152365 6 7 8 9 10 6 C 0.000000 7 H 2.770985 0.000000 8 H 3.461688 2.417437 0.000000 9 H 2.070259 3.799072 3.181896 0.000000 10 H 1.071556 2.980842 3.974172 3.035350 0.000000 11 H 1.072869 2.698186 3.798055 2.417328 1.818908 12 H 2.480544 1.818917 3.035337 3.974207 2.068225 13 H 4.147102 4.245396 2.438738 3.712881 4.360483 14 H 3.603416 3.781565 3.046506 4.079010 3.376184 15 H 2.717296 4.531256 4.079201 3.046603 2.570337 16 H 3.351700 4.967747 3.714693 2.438822 3.729665 11 12 13 14 15 11 H 0.000000 12 H 2.982008 0.000000 13 H 4.967125 3.729566 0.000000 14 H 4.532723 2.570481 1.771395 0.000000 15 H 3.781456 3.373462 2.973349 2.312336 0.000000 16 H 4.245394 4.359375 2.465376 2.972626 1.771416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068145 3.7567883 2.3724369 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 228.7755644083 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) = -231.635363860 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.45D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030788067 -0.000396521 -0.000846297 2 6 0.003303154 -0.001795985 0.002127054 3 6 0.035435315 0.001933132 -0.002011273 4 6 -0.035442841 0.001894494 -0.001978318 5 6 -0.003295347 -0.001803447 0.002147425 6 6 0.030788551 -0.000359865 -0.000831883 7 1 -0.003329353 -0.000028681 -0.000255799 8 1 -0.000771450 0.000287700 -0.000063008 9 1 0.000771725 0.000286189 -0.000061154 10 1 -0.000068434 -0.000047250 0.000514256 11 1 0.003332245 -0.000026003 -0.000256961 12 1 0.000064424 -0.000050413 0.000513559 13 1 0.001863227 -0.000226459 -0.000060004 14 1 0.000117829 0.000281677 0.000560940 15 1 -0.000120325 0.000279961 0.000561021 16 1 -0.001860654 -0.000228528 -0.000059560 ------------------------------------------------------------------- Cartesian Forces: Max 0.035442841 RMS 0.009676159 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 2.03413 # 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 -1.228880 -1.198369 -0.183989 2 6 0 -1.381279 -0.031210 0.413392 3 6 0 -0.890402 1.226367 -0.199396 4 6 0 0.889064 1.227095 -0.200033 5 6 0 1.381213 -0.029527 0.413617 6 6 0 1.230292 -1.197311 -0.182936 7 1 0 -1.375637 -2.128888 0.329664 8 1 0 -1.597211 -0.006003 1.466826 9 1 0 1.596741 -0.003347 1.467114 10 1 0 1.035551 -1.267094 -1.234271 11 1 0 1.377805 -2.127246 0.331562 12 1 0 -1.033532 -1.267055 -1.235288 13 1 0 -1.218980 2.113353 0.322696 14 1 0 -1.155571 1.303332 -1.245338 15 1 0 1.153507 1.303293 -1.246214 16 1 0 1.217215 2.114839 0.321041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319981 0.000000 3 C 2.448295 1.482554 0.000000 4 C 3.220065 2.667223 1.779466 0.000000 5 C 2.921628 2.762493 2.667075 1.482523 0.000000 6 C 2.459173 2.921593 3.220533 2.448362 1.319990 7 H 1.072960 2.099356 3.431194 4.083145 3.466207 8 H 2.069442 1.075632 2.189660 3.237362 3.159242 9 H 3.484014 3.159068 3.236562 2.189560 1.075636 10 H 2.497091 3.175416 3.316264 2.704087 2.089639 11 H 2.814856 3.465921 4.083307 3.431190 2.099326 12 H 1.071498 2.089590 2.703832 3.314953 3.175116 13 H 3.350273 2.152607 1.080411 2.345751 3.370639 14 H 2.718519 2.140871 1.081773 2.297609 3.311181 15 H 3.614195 3.310638 2.297674 1.081772 2.140864 16 H 4.149190 3.371383 2.345695 1.080412 2.152619 6 7 8 9 10 6 C 0.000000 7 H 2.814509 0.000000 8 H 3.483634 2.418444 0.000000 9 H 2.069420 3.827107 3.193953 0.000000 10 H 1.071494 3.000402 3.977148 3.034711 0.000000 11 H 1.072962 2.753443 3.826123 2.418337 1.819021 12 H 2.497441 1.819029 3.034699 3.977219 2.069083 13 H 4.149108 4.245138 2.437983 3.703836 4.351376 14 H 3.615835 3.782750 3.043885 4.079219 3.377607 15 H 2.718360 4.545309 4.079374 3.043997 2.573120 16 H 3.350299 4.973145 3.705642 2.438080 3.726857 11 12 13 14 15 11 H 0.000000 12 H 3.001583 0.000000 13 H 4.972530 3.726776 0.000000 14 H 4.546810 2.573302 1.766036 0.000000 15 H 3.782630 3.374900 2.957426 2.309078 0.000000 16 H 4.245136 4.350313 2.436196 2.956721 1.766056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039237 3.7521606 2.3698362 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 228.7970095877 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) = -231.641001161 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029214832 -0.000340661 -0.000949266 2 6 0.003521578 -0.000853615 0.001837318 3 6 0.031318919 0.000912378 -0.001482744 4 6 -0.031325056 0.000876386 -0.001455518 5 6 -0.003516521 -0.000861198 0.001858056 6 6 0.029215749 -0.000305371 -0.000935188 7 1 -0.003702257 0.000061926 -0.000295165 8 1 -0.000753123 0.000396227 -0.000097017 9 1 0.000753578 0.000394961 -0.000095263 10 1 0.000230991 -0.000171559 0.000449471 11 1 0.003704931 0.000065117 -0.000296146 12 1 -0.000234343 -0.000174919 0.000448477 13 1 0.001838432 -0.000226773 -0.000008591 14 1 0.000351551 0.000229119 0.000515088 15 1 -0.000353305 0.000226623 0.000515136 16 1 -0.001836292 -0.000228640 -0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.031325056 RMS 0.008835960 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 2.32469 # 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 -1.249381 -1.198528 -0.184632 2 6 0 -1.378750 -0.031592 0.414583 3 6 0 -0.869496 1.226707 -0.200233 4 6 0 0.868154 1.227410 -0.200852 5 6 0 1.378688 -0.029915 0.414823 6 6 0 1.250794 -1.197446 -0.183569 7 1 0 -1.408478 -2.128140 0.327219 8 1 0 -1.603533 -0.002327 1.466014 9 1 0 1.603068 0.000319 1.466317 10 1 0 1.038412 -1.268991 -1.231383 11 1 0 1.410668 -2.126470 0.329110 12 1 0 -1.036419 -1.268981 -1.232407 13 1 0 -1.203919 2.111534 0.322856 14 1 0 -1.152285 1.305081 -1.241943 15 1 0 1.150207 1.305018 -1.242818 16 1 0 1.202170 2.113006 0.321199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318156 0.000000 3 C 2.454856 1.490186 0.000000 4 C 3.220155 2.648098 1.737650 0.000000 5 C 2.937984 2.757438 2.647965 1.490157 0.000000 6 C 2.500176 2.937942 3.220624 2.454921 1.318165 7 H 1.073071 2.098578 3.438562 4.089209 3.489773 8 H 2.069046 1.075589 2.196751 3.224893 3.162183 9 H 3.507041 3.162025 3.224126 2.196657 1.075593 10 H 2.516873 3.175379 3.306340 2.706104 2.088323 11 H 2.863716 3.489509 4.089394 3.438560 2.098551 12 H 1.071517 2.088276 2.705864 3.305068 3.175121 13 H 3.349048 2.152201 1.080917 2.312884 3.356206 14 H 2.719448 2.140575 1.082253 2.274220 3.306495 15 H 3.625676 3.305923 2.274273 1.082253 2.140566 16 H 4.151172 3.356958 2.312838 1.080918 2.152215 6 7 8 9 10 6 C 0.000000 7 H 2.863359 0.000000 8 H 3.506654 2.419501 0.000000 9 H 2.069025 3.859701 3.206602 0.000000 10 H 1.071512 3.025665 3.982494 3.034398 0.000000 11 H 1.073073 2.819147 3.858749 2.419399 1.819062 12 H 2.517245 1.819070 3.034387 3.982603 2.074831 13 H 4.151076 4.244609 2.436167 3.693766 4.344152 14 H 3.627339 3.783506 3.040720 4.077873 3.380105 15 H 2.719274 4.560533 4.077991 3.040845 2.576460 16 H 3.349066 4.980245 3.695566 2.436279 3.724946 11 12 13 14 15 11 H 0.000000 12 H 3.026857 0.000000 13 H 4.979637 3.724887 0.000000 14 H 4.562070 2.576686 1.761144 0.000000 15 H 3.783373 3.377412 2.940019 2.302492 0.000000 16 H 4.244607 4.343133 2.406090 2.939322 1.761163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029883 3.7433406 2.3660247 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 228.8142204414 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) = -231.646141884 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027353461 -0.000129901 -0.000968470 2 6 0.003430515 -0.000207093 0.001503970 3 6 0.025967051 0.000034560 -0.000989404 4 6 -0.025971777 0.000002375 -0.000968596 5 6 -0.003427608 -0.000214360 0.001524797 6 6 0.027354470 -0.000096278 -0.000954871 7 1 -0.003908045 0.000181640 -0.000313344 8 1 -0.000702547 0.000464165 -0.000124329 9 1 0.000703136 0.000463202 -0.000122701 10 1 0.000484021 -0.000276138 0.000386365 11 1 0.003910398 0.000185201 -0.000314236 12 1 -0.000486761 -0.000279615 0.000385143 13 1 0.001641208 -0.000229365 0.000031873 14 1 0.000454149 0.000167814 0.000446319 15 1 -0.000455351 0.000164694 0.000446257 16 1 -0.001639398 -0.000230901 0.000031227 ------------------------------------------------------------------- Cartesian Forces: Max 0.027354470 RMS 0.007795355 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 2.61522 # 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 -1.270943 -1.198508 -0.185381 2 6 0 -1.376111 -0.031581 0.415669 3 6 0 -0.850597 1.226458 -0.200821 4 6 0 0.849252 1.227137 -0.201426 5 6 0 1.376050 -0.029909 0.415926 6 6 0 1.272356 -1.197398 -0.184308 7 1 0 -1.446790 -2.126314 0.324512 8 1 0 -1.610080 0.002248 1.464924 9 1 0 1.609621 0.004887 1.465242 10 1 0 1.043903 -1.271992 -1.228613 11 1 0 1.449002 -2.124609 0.326396 12 1 0 -1.041934 -1.272016 -1.229648 13 1 0 -1.189473 2.109434 0.323352 14 1 0 -1.148114 1.306414 -1.238661 15 1 0 1.146026 1.306317 -1.239537 16 1 0 1.187742 2.110892 0.321685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316829 0.000000 3 C 2.461176 1.496291 0.000000 4 C 3.221682 2.630099 1.699850 0.000000 5 C 2.955294 2.752162 2.629980 1.496264 0.000000 6 C 2.543299 2.955246 3.222155 2.461236 1.316838 7 H 1.073190 2.097906 3.445649 4.098055 3.517342 8 H 2.068897 1.075557 2.202320 3.213315 3.165187 9 H 3.531340 3.165049 3.212581 2.202235 1.075561 10 H 2.540126 3.177853 3.299657 2.708994 2.087487 11 H 2.918506 3.517101 4.098264 3.445649 2.097881 12 H 1.071607 2.087443 2.708775 3.298423 3.177639 13 H 3.347823 2.151116 1.081314 2.282595 3.341747 14 H 2.720132 2.139864 1.082599 2.252024 3.300731 15 H 3.636912 3.300129 2.252068 1.082598 2.139853 16 H 4.153838 3.342509 2.282556 1.081316 2.151133 6 7 8 9 10 6 C 0.000000 7 H 2.918139 0.000000 8 H 3.530943 2.420326 0.000000 9 H 2.068877 3.896784 3.219702 0.000000 10 H 1.071602 3.057059 3.990295 3.034356 0.000000 11 H 1.073192 2.895792 3.895863 2.420232 1.819097 12 H 2.540521 1.819106 3.034346 3.990446 2.085837 13 H 4.153728 4.243556 2.433173 3.683471 4.339425 14 H 3.638601 3.783694 3.037044 4.075558 3.384261 15 H 2.719937 4.577324 4.075638 3.037182 2.580355 16 H 3.347831 4.989457 3.685266 2.433303 3.723979 11 12 13 14 15 11 H 0.000000 12 H 3.058259 0.000000 13 H 4.988856 3.723946 0.000000 14 H 4.578901 2.580631 1.756825 0.000000 15 H 3.783543 3.381578 2.922699 2.294140 0.000000 16 H 4.243554 4.338451 2.377216 2.922001 1.756842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043572 3.7283252 2.3602949 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 228.8052908696 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) = -231.650692174 A.U. after 11 cycles Convg = 0.2146D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.00D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025310021 0.000151770 -0.000925956 2 6 0.002977631 0.000155348 0.001187547 3 6 0.019890882 -0.000627780 -0.000576609 4 6 -0.019894268 -0.000655384 -0.000562490 5 6 -0.002976326 0.000148959 0.001208083 6 6 0.025310930 0.000183425 -0.000912824 7 1 -0.003932759 0.000316599 -0.000314089 8 1 -0.000628434 0.000485738 -0.000137593 9 1 0.000629090 0.000485130 -0.000136111 10 1 0.000692818 -0.000350801 0.000324896 11 1 0.003934709 0.000320363 -0.000314948 12 1 -0.000695008 -0.000354302 0.000323516 13 1 0.001316849 -0.000227524 0.000057793 14 1 0.000438436 0.000100345 0.000361266 15 1 -0.000439292 0.000096766 0.000361016 16 1 -0.001315238 -0.000228652 0.000056501 ------------------------------------------------------------------- Cartesian Forces: Max 0.025310930 RMS 0.006669021 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 2.90565 # 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 -1.293892 -1.198214 -0.186226 2 6 0 -1.373659 -0.031308 0.416664 3 6 0 -0.834563 1.225661 -0.201178 4 6 0 0.833216 1.226316 -0.201773 5 6 0 1.373599 -0.029642 0.416940 6 6 0 1.295306 -1.197075 -0.185140 7 1 0 -1.490465 -2.123093 0.321657 8 1 0 -1.616750 0.007504 1.463645 9 1 0 1.616299 0.010139 1.463979 10 1 0 1.052378 -1.276074 -1.226005 11 1 0 1.492698 -2.121347 0.323534 12 1 0 -1.050432 -1.276136 -1.227054 13 1 0 -1.176798 2.107047 0.324106 14 1 0 -1.143907 1.307174 -1.235664 15 1 0 1.141809 1.307035 -1.236543 16 1 0 1.175084 2.108495 0.322421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315868 0.000000 3 C 2.467058 1.500775 0.000000 4 C 3.225395 2.614265 1.667779 0.000000 5 C 2.974033 2.747258 2.614161 1.500750 0.000000 6 C 2.589198 2.973980 3.225873 2.467110 1.315877 7 H 1.073307 2.097196 3.452204 4.109989 3.548869 8 H 2.068832 1.075531 2.206209 3.203350 3.168463 9 H 3.557036 3.168349 3.202650 2.206136 1.075535 10 H 2.567525 3.183309 3.296892 2.712756 2.087114 11 H 2.979448 3.548653 4.110223 3.452205 2.097174 12 H 1.071759 2.087075 2.712565 3.295694 3.183141 13 H 3.346476 2.149392 1.081614 2.256632 3.328450 14 H 2.720438 2.138810 1.082819 2.232596 3.294847 15 H 3.648572 3.294212 2.232633 1.082818 2.138794 16 H 4.157991 3.329224 2.256598 1.081616 2.149412 6 7 8 9 10 6 C 0.000000 7 H 2.979072 0.000000 8 H 3.556624 2.420646 0.000000 9 H 2.068815 3.937963 3.233051 0.000000 10 H 1.071753 3.094955 4.000754 3.034529 0.000000 11 H 1.073309 2.983164 3.937071 2.420563 1.819187 12 H 2.567941 1.819195 3.034519 4.000951 2.102810 13 H 4.157867 4.241754 2.429030 3.673925 4.337923 14 H 3.650291 3.783131 3.032983 4.072973 3.390713 15 H 2.720216 4.595936 4.073014 3.033133 2.584678 16 H 3.346471 5.001149 3.675717 2.429182 3.723976 11 12 13 14 15 11 H 0.000000 12 H 3.096161 0.000000 13 H 5.000553 3.723976 0.000000 14 H 4.597558 2.585015 1.753214 0.000000 15 H 3.782957 3.388035 2.907161 2.285717 0.000000 16 H 4.241751 4.336995 2.351883 2.906452 1.753230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082099 3.7049222 2.3518193 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 228.7394331935 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) = -231.654626425 A.U. after 11 cycles Convg = 0.2251D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023149168 0.000430172 -0.000839569 2 6 0.002163205 0.000272786 0.000931495 3 6 0.013838218 -0.001040544 -0.000274985 4 6 -0.013840412 -0.001063378 -0.000267273 5 6 -0.002163004 0.000267872 0.000951252 6 6 0.023149905 0.000459543 -0.000826798 7 1 -0.003773706 0.000445778 -0.000301991 8 1 -0.000540637 0.000461411 -0.000131290 9 1 0.000541277 0.000461189 -0.000129967 10 1 0.000861156 -0.000386616 0.000263135 11 1 0.003775199 0.000449556 -0.000302816 12 1 -0.000862868 -0.000390027 0.000261669 13 1 0.000938321 -0.000214173 0.000066141 14 1 0.000342577 0.000032596 0.000268639 15 1 -0.000343273 0.000028725 0.000268146 16 1 -0.000936790 -0.000214889 0.000064214 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149905 RMS 0.005598668 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 3.19596 # 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 -1.318285 -1.197585 -0.187149 2 6 0 -1.371846 -0.030919 0.417605 3 6 0 -0.822134 1.224403 -0.201345 4 6 0 0.820785 1.225036 -0.201934 5 6 0 1.371786 -0.029257 0.417902 6 6 0 1.319700 -1.196415 -0.186049 7 1 0 -1.538479 -2.118308 0.318795 8 1 0 -1.623376 0.013066 1.462364 9 1 0 1.622933 0.015701 1.462715 10 1 0 1.064224 -1.281020 -1.223675 11 1 0 1.540731 -2.116517 0.320664 12 1 0 -1.062298 -1.281125 -1.224741 13 1 0 -1.166855 2.104482 0.324957 14 1 0 -1.140420 1.307201 -1.233138 15 1 0 1.138312 1.307009 -1.234025 16 1 0 1.165161 2.105923 0.323243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315183 0.000000 3 C 2.472326 1.503701 0.000000 4 C 3.231861 2.601707 1.642919 0.000000 5 C 2.994587 2.743632 2.601618 1.503679 0.000000 6 C 2.637985 2.994528 3.232344 2.472366 1.315191 7 H 1.073404 2.096359 3.457950 4.124952 3.583796 8 H 2.068732 1.075511 2.208451 3.195728 3.172331 9 H 3.583975 3.172244 3.195061 2.208391 1.075514 10 H 2.599556 3.192332 3.298583 2.717266 2.087170 11 H 3.045699 3.583604 4.125212 3.457948 2.096342 12 H 1.071963 2.087136 2.717111 3.297420 3.192211 13 H 3.344971 2.147218 1.081834 2.236459 3.317556 14 H 2.720235 2.137540 1.082939 2.217308 3.289867 15 H 3.661121 3.289198 2.217340 1.082938 2.137517 16 H 4.164273 3.318344 2.236428 1.081836 2.147243 6 7 8 9 10 6 C 0.000000 7 H 3.045315 0.000000 8 H 3.583547 2.420272 0.000000 9 H 2.068719 3.982094 3.246311 0.000000 10 H 1.071958 3.139160 4.014058 3.034853 0.000000 11 H 1.073406 3.079212 3.981228 2.420204 1.819368 12 H 2.599994 1.819376 3.034843 4.014305 2.126521 13 H 4.164133 4.239115 2.424072 3.666117 4.340230 14 H 3.662878 3.781674 3.028821 4.070837 3.399916 15 H 2.719980 4.616195 4.070838 3.028983 2.589110 16 H 3.344952 5.015359 3.667913 2.424249 3.724853 11 12 13 14 15 11 H 0.000000 12 H 3.140369 0.000000 13 H 5.014765 3.724894 0.000000 14 H 4.617869 2.589519 1.750433 0.000000 15 H 3.781472 3.397235 2.894854 2.278732 0.000000 16 H 4.239111 4.339346 2.332017 2.894129 1.750448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144359 3.6716121 2.3399497 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 228.5853553557 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) = -231.657993072 A.U. after 10 cycles Convg = 0.9802D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020937302 0.000654595 -0.000728162 2 6 0.001091117 0.000220261 0.000754773 3 6 0.008690582 -0.001224592 -0.000093725 4 6 -0.008691794 -0.001243143 -0.000091520 5 6 -0.001091595 0.000217280 0.000773204 6 6 0.020937885 0.000681388 -0.000715606 7 1 -0.003454144 0.000540941 -0.000279826 8 1 -0.000450740 0.000401242 -0.000104793 9 1 0.000451276 0.000401397 -0.000103630 10 1 0.000988491 -0.000378616 0.000199857 11 1 0.003455174 0.000544540 -0.000280548 12 1 -0.000989795 -0.000381816 0.000198378 13 1 0.000590666 -0.000187525 0.000056209 14 1 0.000221034 -0.000027027 0.000181195 15 1 -0.000221705 -0.000031031 0.000180454 16 1 -0.000589151 -0.000187894 0.000053740 ------------------------------------------------------------------- Cartesian Forces: Max 0.020937885 RMS 0.004710606 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.48619 # 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 -1.343815 -1.196606 -0.188122 2 6 0 -1.371160 -0.030549 0.418540 3 6 0 -0.813418 1.222804 -0.201388 4 6 0 0.812067 1.223415 -0.201977 5 6 0 1.371099 -0.028889 0.418859 6 6 0 1.345231 -1.195404 -0.187006 7 1 0 -1.588755 -2.112100 0.316060 8 1 0 -1.629755 0.018474 1.461334 9 1 0 1.629319 0.021113 1.461703 10 1 0 1.079605 -1.286350 -1.221795 11 1 0 1.591024 -2.110259 0.317924 12 1 0 -1.077696 -1.286502 -1.222882 13 1 0 -1.159945 2.101930 0.325660 14 1 0 -1.138022 1.306417 -1.231202 15 1 0 1.135903 1.306164 -1.232102 16 1 0 1.158274 2.103367 0.323904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314715 0.000000 3 C 2.476903 1.505417 0.000000 4 C 3.241069 2.593058 1.625485 0.000000 5 C 3.017076 2.742260 2.592982 1.505397 0.000000 6 C 2.689047 3.017011 3.241559 2.476928 1.314723 7 H 1.073463 2.095401 3.462729 4.142219 3.620922 8 H 2.068547 1.075498 2.209403 3.190765 3.177125 9 H 3.611688 3.177064 3.190125 2.209358 1.075501 10 H 2.636191 3.205306 3.304637 2.722229 2.087564 11 H 3.115144 3.620753 4.142503 3.462723 2.095389 12 H 1.072208 2.087536 2.722116 3.303504 3.205231 13 H 3.343369 2.144925 1.081999 2.222391 3.309873 14 H 2.719466 2.136230 1.082995 2.206591 3.286554 15 H 3.674610 3.285846 2.206620 1.082994 2.136201 16 H 4.172823 3.310679 2.222362 1.082001 2.144954 6 7 8 9 10 6 C 0.000000 7 H 3.114753 0.000000 8 H 3.611242 2.419231 0.000000 9 H 2.068540 4.027295 3.259075 0.000000 10 H 1.072203 3.188575 4.030184 3.035261 0.000000 11 H 1.073465 3.179780 4.026450 2.419182 1.819646 12 H 2.636649 1.819653 3.035251 4.030482 2.157301 13 H 4.172666 4.235802 2.418939 3.660654 4.346337 14 H 3.676412 3.779345 3.024955 4.069635 3.411803 15 H 2.719170 4.637359 4.069596 3.025128 2.593146 16 H 3.343332 5.031541 3.662463 2.419143 3.726334 11 12 13 14 15 11 H 0.000000 12 H 3.189785 0.000000 13 H 5.030946 3.726421 0.000000 14 H 4.639090 2.593634 1.748468 0.000000 15 H 3.779108 3.409109 2.886310 2.273926 0.000000 16 H 4.235794 4.345495 2.318220 2.885561 1.748482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226224 3.6286537 2.3246429 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 228.3280265401 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) = -231.660886727 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018755669 0.000812361 -0.000614244 2 6 -0.000024049 0.000100158 0.000647503 3 6 0.005028569 -0.001261247 -0.000011854 4 6 -0.005029023 -0.001276455 -0.000013886 5 6 0.000023205 0.000099246 0.000664127 6 6 0.018756153 0.000836376 -0.000601774 7 1 -0.003033937 0.000578674 -0.000248367 8 1 -0.000368898 0.000324883 -0.000065407 9 1 0.000369259 0.000325352 -0.000064387 10 1 0.001070474 -0.000331548 0.000137215 11 1 0.003034558 0.000581938 -0.000248872 12 1 -0.001071434 -0.000334428 0.000135782 13 1 0.000335283 -0.000153635 0.000032548 14 1 0.000122058 -0.000071952 0.000111439 15 1 -0.000122774 -0.000075954 0.000110491 16 1 -0.000333775 -0.000153768 0.000029684 ------------------------------------------------------------------- Cartesian Forces: Max 0.018756153 RMS 0.004038721 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 3.77649 # 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 -1.370034 -1.195295 -0.189113 2 6 0 -1.371899 -0.030270 0.419513 3 6 0 -0.807732 1.220951 -0.201374 4 6 0 0.806382 1.221541 -0.201968 5 6 0 1.371836 -0.028610 0.419856 6 6 0 1.371450 -1.194059 -0.187978 7 1 0 -1.639029 -2.104883 0.313535 8 1 0 -1.635730 0.023391 1.460767 9 1 0 1.635299 0.026040 1.461153 10 1 0 1.098359 -1.291460 -1.220515 11 1 0 1.641309 -2.102989 0.315398 12 1 0 -1.096464 -1.291659 -1.221626 13 1 0 -1.155549 2.099549 0.325977 14 1 0 -1.136575 1.304856 -1.229848 15 1 0 1.134443 1.304533 -1.230764 16 1 0 1.153905 2.100986 0.324168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314425 0.000000 3 C 2.480842 1.506433 0.000000 4 C 3.252391 2.588084 1.614114 0.000000 5 C 3.041356 2.743736 2.588020 1.506414 0.000000 6 C 2.741484 3.041286 3.252889 2.480851 1.314432 7 H 1.073482 2.094423 3.466606 4.160634 3.658896 8 H 2.068306 1.075497 2.209625 3.188128 3.183026 9 H 3.639651 3.182990 3.187508 2.209592 1.075500 10 H 2.676938 3.222184 3.314218 2.727244 2.088156 11 H 3.185377 3.658747 4.160942 3.466594 2.094415 12 H 1.072478 2.088134 2.727176 3.313110 3.222152 13 H 3.341754 2.142822 1.082132 2.213323 3.305383 14 H 2.718159 2.135025 1.083022 2.199673 3.285085 15 H 3.688710 3.284337 2.199699 1.083021 2.134988 16 H 4.183204 3.306211 2.213295 1.082135 2.142856 6 7 8 9 10 6 C 0.000000 7 H 3.184981 0.000000 8 H 3.639186 2.417788 0.000000 9 H 2.068307 4.071743 3.271030 0.000000 10 H 1.072473 3.241644 4.048869 3.035697 0.000000 11 H 1.073483 3.280339 4.070915 2.417759 1.820001 12 H 2.677416 1.820008 3.035686 4.049218 2.194823 13 H 4.183029 4.232158 2.414282 3.657445 4.355535 14 H 3.690564 3.776349 3.021707 4.069416 3.425766 15 H 2.717818 4.658446 4.069339 3.021890 2.596264 16 H 3.341697 5.048755 3.659279 2.414514 3.727978 11 12 13 14 15 11 H 0.000000 12 H 3.242854 0.000000 13 H 5.048154 3.728117 0.000000 14 H 4.660240 2.596838 1.747137 0.000000 15 H 3.776075 3.423046 2.880896 2.271018 0.000000 16 H 4.232145 4.354731 2.309455 2.880119 1.747150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323325 3.5780655 2.3065269 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 227.9776811598 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) = -231.663400253 A.U. after 10 cycles Convg = 0.8486D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016676767 0.000922062 -0.000515011 2 6 -0.000957948 -0.000006204 0.000583077 3 6 0.002807310 -0.001247333 0.000010724 4 6 -0.002807209 -0.001260142 0.000005642 5 6 0.000956922 -0.000005265 0.000597604 6 6 0.016677207 0.000943224 -0.000502535 7 1 -0.002588773 0.000559979 -0.000210524 8 1 -0.000298711 0.000251939 -0.000024978 9 1 0.000298859 0.000252633 -0.000024080 10 1 0.001105957 -0.000260598 0.000080548 11 1 0.002589079 0.000562830 -0.000210705 12 1 -0.001106624 -0.000263080 0.000079186 13 1 0.000181897 -0.000121535 0.000004028 14 1 0.000064240 -0.000101532 0.000063610 15 1 -0.000065026 -0.000105446 0.000062508 16 1 -0.000180415 -0.000121532 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677207 RMS 0.003526977 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 4.06692 # 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 -1.396592 -1.193663 -0.190104 2 6 0 -1.374066 -0.030087 0.420556 3 6 0 -0.804091 1.218854 -0.201350 4 6 0 0.802741 1.219423 -0.201955 5 6 0 1.374000 -0.028424 0.420921 6 6 0 1.398009 -1.192393 -0.188949 7 1 0 -1.687786 -2.097106 0.311235 8 1 0 -1.641197 0.027707 1.460761 9 1 0 1.640767 0.030372 1.461166 10 1 0 1.120127 -1.295838 -1.219911 11 1 0 1.690074 -2.095161 0.313103 12 1 0 -1.118244 -1.296082 -1.221048 13 1 0 -1.152784 2.097386 0.325773 14 1 0 -1.135677 1.302597 -1.228977 15 1 0 1.133528 1.302196 -1.229917 16 1 0 1.151168 2.098825 0.323900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314276 0.000000 3 C 2.484234 1.507147 0.000000 4 C 3.264995 2.585978 1.606833 0.000000 5 C 3.067134 2.748066 2.585925 1.507128 0.000000 6 C 2.794601 3.067059 3.265503 2.484224 1.314283 7 H 1.073474 2.093547 3.469762 4.179170 3.696757 8 H 2.068074 1.075512 2.209568 3.187106 3.189958 9 H 3.667492 3.189943 3.186499 2.209547 1.075514 10 H 2.721179 3.242569 3.326222 2.731942 2.088808 11 H 3.254754 3.696624 4.179500 3.469743 2.093545 12 H 1.072759 2.088792 2.731918 3.325132 3.242576 13 H 3.340146 2.141049 1.082250 2.207576 3.303447 14 H 2.716366 2.133972 1.083042 2.195258 3.285157 15 H 3.702975 3.284366 2.195282 1.083040 2.133926 16 H 4.194729 3.304302 2.207550 1.082253 2.141087 6 7 8 9 10 6 C 0.000000 7 H 3.254354 0.000000 8 H 3.667009 2.416280 0.000000 9 H 2.068082 4.114337 3.281965 0.000000 10 H 1.072754 3.297092 4.069727 3.036127 0.000000 11 H 1.073475 3.377861 4.113521 2.416272 1.820409 12 H 2.721674 1.820415 3.036115 4.070122 2.238372 13 H 4.194536 4.228500 2.410460 3.655898 4.366833 14 H 3.704888 3.772938 3.019203 4.069897 3.441017 15 H 2.715978 4.678698 4.069787 3.019396 2.598087 16 H 3.340068 5.066128 3.657770 2.410721 3.729349 11 12 13 14 15 11 H 0.000000 12 H 3.298302 0.000000 13 H 5.065516 3.729541 0.000000 14 H 4.680560 2.598750 1.746205 0.000000 15 H 3.772623 3.438255 2.877450 2.269205 0.000000 16 H 4.228481 4.366061 2.303953 2.876641 1.746217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433982 3.5224292 2.2865174 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 227.5603679330 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) = -231.665600447 A.U. after 10 cycles Convg = 0.7765D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014746021 0.001005040 -0.000435266 2 6 -0.001589454 -0.000072290 0.000539549 3 6 0.001591046 -0.001236080 0.000006926 4 6 -0.001590568 -0.001247204 -0.000000384 5 6 0.001588332 -0.000069920 0.000551909 6 6 0.014746472 0.001023382 -0.000422709 7 1 -0.002174853 0.000507651 -0.000172073 8 1 -0.000237162 0.000191751 0.000008304 9 1 0.000237099 0.000192588 0.000009091 10 1 0.001101331 -0.000183281 0.000034327 11 1 0.002174942 0.000510086 -0.000171879 12 1 -0.001101744 -0.000185331 0.000033032 13 1 0.000102881 -0.000096680 -0.000021675 14 1 0.000039075 -0.000119657 0.000033518 15 1 -0.000039936 -0.000123447 0.000032298 16 1 -0.000101440 -0.000096607 -0.000024967 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746472 RMS 0.003108876 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 4.35747 # 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 -1.423286 -1.191701 -0.191093 2 6 0 -1.377438 -0.029975 0.421687 3 6 0 -0.801688 1.216476 -0.201346 4 6 0 0.800339 1.217026 -0.201967 5 6 0 1.377370 -0.028306 0.422073 6 6 0 1.424704 -1.190399 -0.189913 7 1 0 -1.734383 -2.089082 0.309142 8 1 0 -1.646018 0.031442 1.461338 9 1 0 1.645585 0.034128 1.461760 10 1 0 1.144528 -1.299167 -1.219997 11 1 0 1.736675 -2.087086 0.311022 12 1 0 -1.142651 -1.299454 -1.221163 13 1 0 -1.150901 2.095394 0.325015 14 1 0 -1.134977 1.299696 -1.228484 15 1 0 1.132806 1.299209 -1.229452 16 1 0 1.149318 2.096835 0.323065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314234 0.000000 3 C 2.487129 1.507746 0.000000 4 C 3.278200 2.585859 1.602028 0.000000 5 C 3.094048 2.754808 2.585813 1.507727 0.000000 6 C 2.847991 3.093969 3.278720 2.487101 1.314240 7 H 1.073456 2.092845 3.472353 4.197189 3.733973 8 H 2.067901 1.075538 2.209460 3.186982 3.197579 9 H 3.694936 3.197582 3.186379 2.209451 1.075540 10 H 2.768368 3.265928 3.339741 2.736070 2.089425 11 H 3.322527 3.733852 4.197539 3.472325 2.092847 12 H 1.073039 2.089416 2.736090 3.338659 3.265968 13 H 3.338496 2.139593 1.082359 2.203765 3.303282 14 H 2.714104 2.133043 1.083060 2.192264 3.286307 15 H 3.717046 3.285470 2.192286 1.083058 2.132989 16 H 4.206795 3.304170 2.203738 1.082362 2.139634 6 7 8 9 10 6 C 0.000000 7 H 3.322126 0.000000 8 H 3.694436 2.414951 0.000000 9 H 2.067916 4.154603 3.291604 0.000000 10 H 1.073034 3.354155 4.092337 3.036536 0.000000 11 H 1.073457 3.471058 4.153793 2.414962 1.820844 12 H 2.768878 1.820850 3.036523 4.092771 2.287179 13 H 4.206582 4.224991 2.407544 3.655316 4.379395 14 H 3.719028 3.769270 3.017411 4.070700 3.456921 15 H 2.713668 4.697719 4.070559 3.017614 2.598420 16 H 3.338396 5.083092 3.657241 2.407835 3.730133 11 12 13 14 15 11 H 0.000000 12 H 3.355365 0.000000 13 H 5.082463 3.730379 0.000000 14 H 4.699655 2.599171 1.745494 0.000000 15 H 3.768914 3.454102 2.874995 2.267783 0.000000 16 H 4.224965 4.378646 2.300220 2.874149 1.745506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558954 3.4639626 2.2654597 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 227.1038087541 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) = -231.667532641 A.U. after 10 cycles Convg = 0.7051D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012986513 0.001069552 -0.000372234 2 6 -0.001912232 -0.000109307 0.000507221 3 6 0.000945758 -0.001230795 -0.000008295 4 6 -0.000945072 -0.001240742 -0.000017370 5 6 0.001911053 -0.000105956 0.000517514 6 6 0.012987037 0.001085196 -0.000359511 7 1 -0.001817020 0.000444993 -0.000137463 8 1 -0.000179236 0.000143951 0.000032761 9 1 0.000178992 0.000144877 0.000033438 10 1 0.001068047 -0.000111662 -0.000000197 11 1 0.001816975 0.000447057 -0.000136895 12 1 -0.001068241 -0.000113285 -0.000001447 13 1 0.000065201 -0.000079574 -0.000041314 14 1 0.000030675 -0.000130581 0.000014928 15 1 -0.000031621 -0.000134253 0.000013604 16 1 -0.000063802 -0.000079471 -0.000044739 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987037 RMS 0.002746654 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 4.64807 # 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 -1.450011 -1.189394 -0.192082 2 6 0 -1.381687 -0.029917 0.422924 3 6 0 -0.800016 1.213789 -0.201384 4 6 0 0.798669 1.214318 -0.202026 5 6 0 1.381616 -0.028240 0.423330 6 6 0 1.451430 -1.188060 -0.190874 7 1 0 -1.778718 -2.080967 0.307235 8 1 0 -1.649959 0.034623 1.462500 9 1 0 1.649518 0.037334 1.462939 10 1 0 1.171257 -1.301296 -1.220756 11 1 0 1.781011 -2.078922 0.309138 12 1 0 -1.169383 -1.301620 -1.221955 13 1 0 -1.149451 2.093497 0.323723 14 1 0 -1.134287 1.296174 -1.228290 15 1 0 1.132091 1.295592 -1.229295 16 1 0 1.147905 2.094941 0.321682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314263 0.000000 3 C 2.489552 1.508279 0.000000 4 C 3.291579 2.587013 1.598685 0.000000 5 C 3.121717 2.763303 2.586972 1.508260 0.000000 6 C 2.901441 3.121634 3.292112 2.489507 1.314269 7 H 1.073438 2.092325 3.474474 4.214401 3.770262 8 H 2.067810 1.075571 2.209377 3.187178 3.205350 9 H 3.721698 3.205364 3.186571 2.209377 1.075573 10 H 2.818108 3.291749 3.354205 2.739516 2.089962 11 H 3.388508 3.770150 4.214770 3.474437 2.092331 12 H 1.073306 2.089959 2.739577 3.353121 3.291816 13 H 3.336729 2.138378 1.082463 2.201031 3.304238 14 H 2.711357 2.132189 1.083079 2.190031 3.288114 15 H 3.730713 3.287230 2.190053 1.083078 2.132127 16 H 4.219002 3.305164 2.201005 1.082466 2.138423 6 7 8 9 10 6 C 0.000000 7 H 3.388105 0.000000 8 H 3.721185 2.413905 0.000000 9 H 2.067831 4.192333 3.299479 0.000000 10 H 1.073301 3.412476 4.116285 3.036920 0.000000 11 H 1.073439 3.559731 4.191524 2.413935 1.821285 12 H 2.818632 1.821290 3.036906 4.116753 2.340640 13 H 4.218768 4.221658 2.405469 3.655112 4.392689 14 H 3.732772 3.765396 3.016252 4.071482 3.473103 15 H 2.710871 4.715388 4.071315 3.016466 2.597198 16 H 3.336606 5.099367 3.657105 2.405791 3.730159 11 12 13 14 15 11 H 0.000000 12 H 3.413689 0.000000 13 H 5.098715 3.730460 0.000000 14 H 4.717406 2.598038 1.744906 0.000000 15 H 3.764999 3.470208 2.872969 2.266379 0.000000 16 H 4.221625 4.391954 2.297357 2.872080 1.744918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699455 3.4042897 2.2439966 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 226.6299693636 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) = -231.669230856 A.U. after 10 cycles Convg = 0.5857D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011406982 0.001115524 -0.000321122 2 6 -0.001983337 -0.000136555 0.000482671 3 6 0.000593151 -0.001215541 -0.000030752 4 6 -0.000592433 -0.001224710 -0.000041374 5 6 0.001982129 -0.000132608 0.000491104 6 6 0.011407652 0.001128646 -0.000308133 7 1 -0.001517805 0.000384838 -0.000107954 8 1 -0.000121256 0.000104606 0.000050027 9 1 0.000120878 0.000105594 0.000050593 10 1 0.001018257 -0.000050856 -0.000024137 11 1 0.001517694 0.000386592 -0.000107046 12 1 -0.001018270 -0.000052076 -0.000025372 13 1 0.000046524 -0.000068173 -0.000054930 14 1 0.000027983 -0.000136814 0.000003170 15 1 -0.000029033 -0.000140403 0.000001745 16 1 -0.000045152 -0.000068063 -0.000058491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011407652 RMS 0.002424486 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.93870 # 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 -1.476714 -1.186727 -0.193075 2 6 0 -1.386455 -0.029922 0.424289 3 6 0 -0.798792 1.210795 -0.201491 4 6 0 0.797446 1.211301 -0.202162 5 6 0 1.386380 -0.028235 0.424714 6 6 0 1.478136 -1.185363 -0.191834 7 1 0 -1.820908 -2.072825 0.305516 8 1 0 -1.652673 0.037225 1.464266 9 1 0 1.652220 0.039966 1.464721 10 1 0 1.200144 -1.302166 -1.222169 11 1 0 1.823201 -2.070731 0.307453 12 1 0 -1.198267 -1.302520 -1.223405 13 1 0 -1.148223 2.091630 0.321929 14 1 0 -1.133554 1.292037 -1.228349 15 1 0 1.131324 1.291349 -1.229400 16 1 0 1.146718 2.093080 0.319781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314337 0.000000 3 C 2.491538 1.508750 0.000000 4 C 3.304910 2.588919 1.596238 0.000000 5 C 3.149774 2.772835 2.588881 1.508730 0.000000 6 C 2.954851 3.149688 3.305461 2.491475 1.314342 7 H 1.073421 2.091963 3.476196 4.230721 3.805424 8 H 2.067800 1.075609 2.209327 3.187244 3.212600 9 H 3.747438 3.212620 3.186622 2.209336 1.075610 10 H 2.870180 3.319626 3.369347 2.742280 2.090408 11 H 3.452743 3.805317 4.231109 3.476149 2.091973 12 H 1.073556 2.090410 2.742379 3.368250 3.319714 13 H 3.334780 2.137339 1.082562 2.198926 3.305844 14 H 2.708103 2.131372 1.083099 2.188227 3.290259 15 H 3.743888 3.289324 2.188249 1.083097 2.131302 16 H 4.231140 3.306815 2.198899 1.082566 2.137388 6 7 8 9 10 6 C 0.000000 7 H 3.452338 0.000000 8 H 3.746913 2.413155 0.000000 9 H 2.067828 4.227323 3.304894 0.000000 10 H 1.073552 3.471957 4.141191 3.037280 0.000000 11 H 1.073421 3.644110 4.226511 2.413202 1.821712 12 H 2.870714 1.821717 3.037265 4.141687 2.398411 13 H 4.230886 4.218467 2.404160 3.654829 4.406463 14 H 3.746038 3.761315 3.015661 4.071958 3.489423 15 H 2.707568 4.731734 4.071769 3.015888 2.594438 16 H 3.334633 5.114858 3.656908 2.404516 3.729365 11 12 13 14 15 11 H 0.000000 12 H 3.473175 0.000000 13 H 5.114178 3.729721 0.000000 14 H 4.733846 2.595368 1.744399 0.000000 15 H 3.760876 3.486429 2.871133 2.264879 0.000000 16 H 4.218424 4.405732 2.294942 2.870194 1.744411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855834 3.3445438 2.2225781 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 226.1539749282 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) = -231.670723412 A.U. after 10 cycles Convg = 0.5440D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010005803 0.001142998 -0.000277457 2 6 -0.001876065 -0.000166843 0.000463001 3 6 0.000388608 -0.001179027 -0.000058872 4 6 -0.000388028 -0.001187764 -0.000070955 5 6 0.001874866 -0.000162589 0.000469826 6 6 0.010006688 0.001153807 -0.000264092 7 1 -0.001269877 0.000331298 -0.000082719 8 1 -0.000061740 0.000070195 0.000061828 9 1 0.000061282 0.000071234 0.000062278 10 1 0.000961971 -0.000001246 -0.000039215 11 1 0.001269759 0.000332802 -0.000081518 12 1 -0.000961846 -0.000002098 -0.000040468 13 1 0.000035573 -0.000060249 -0.000063653 14 1 0.000026027 -0.000139405 -0.000004541 15 1 -0.000027206 -0.000142963 -0.000006069 16 1 -0.000034209 -0.000060149 -0.000067375 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006688 RMS 0.002136327 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 5.22934 # 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 -1.503376 -1.183691 -0.194072 2 6 0 -1.391393 -0.030019 0.425801 3 6 0 -0.797859 1.207525 -0.201699 4 6 0 0.796515 1.208006 -0.202406 5 6 0 1.391314 -0.028319 0.426243 6 6 0 1.504802 -1.182300 -0.192792 7 1 0 -1.861089 -2.064683 0.304015 8 1 0 -1.653712 0.039164 1.466677 9 1 0 1.653243 0.041942 1.467147 10 1 0 1.231152 -1.301749 -1.224225 11 1 0 1.863381 -2.062541 0.306000 12 1 0 -1.229270 -1.302125 -1.225504 13 1 0 -1.147139 2.089752 0.319671 14 1 0 -1.132789 1.287299 -1.228636 15 1 0 1.130517 1.286490 -1.229743 16 1 0 1.145681 2.091208 0.317395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314436 0.000000 3 C 2.493135 1.509156 0.000000 4 C 3.318099 2.591194 1.594374 0.000000 5 C 3.177877 2.782707 2.591158 1.509134 0.000000 6 C 3.008179 3.177790 3.318672 2.493055 1.314441 7 H 1.073404 2.091723 3.477578 4.246153 3.839250 8 H 2.067864 1.075649 2.209304 3.186791 3.218577 9 H 3.771746 3.218600 3.186146 2.209320 1.075650 10 H 2.924517 3.349272 3.385100 2.744430 2.090771 11 H 3.515324 3.839147 4.246562 3.477522 2.091737 12 H 1.073785 2.090776 2.744565 3.383975 3.349375 13 H 3.332607 2.136435 1.082658 2.197232 3.307768 14 H 2.704339 2.130578 1.083117 2.186698 3.292502 15 H 3.756568 3.291512 2.186721 1.083115 2.130499 16 H 4.243120 3.308791 2.197204 1.082662 2.136488 6 7 8 9 10 6 C 0.000000 7 H 3.514916 0.000000 8 H 3.771209 2.412667 0.000000 9 H 2.067897 4.259258 3.306956 0.000000 10 H 1.073781 3.532640 4.166706 3.037622 0.000000 11 H 1.073404 3.724471 4.258436 2.412730 1.822115 12 H 2.925064 1.822119 3.037605 4.167225 2.460423 13 H 4.242845 4.215366 2.403570 3.654089 4.420653 14 H 3.758826 3.757023 3.015611 4.071871 3.505911 15 H 2.703753 4.746840 4.071662 3.015851 2.590201 16 H 3.332434 5.129550 3.656274 2.403964 3.727742 11 12 13 14 15 11 H 0.000000 12 H 3.533869 0.000000 13 H 5.128836 3.728156 0.000000 14 H 4.749060 2.591222 1.743959 0.000000 15 H 3.756542 3.502791 2.869431 2.263307 0.000000 16 H 4.215312 4.419915 2.292822 2.868433 1.743972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027443 3.2855328 2.2015205 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 225.6858832160 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) = -231.672035395 A.U. after 10 cycles Convg = 0.4311D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.93D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008774228 0.001155042 -0.000237957 2 6 -0.001656347 -0.000205015 0.000445001 3 6 0.000263073 -0.001120207 -0.000090755 4 6 -0.000262785 -0.001128813 -0.000104284 5 6 0.001655208 -0.000200647 0.000450477 6 6 0.008775381 0.001163753 -0.000224094 7 1 -0.001064046 0.000284427 -0.000060474 8 1 -0.000001041 0.000038553 0.000068737 9 1 0.000000560 0.000039646 0.000069071 10 1 0.000906029 0.000038956 -0.000046611 11 1 0.001063968 0.000285742 -0.000059024 12 1 -0.000905813 0.000038438 -0.000047914 13 1 0.000027697 -0.000054317 -0.000068586 14 1 0.000023329 -0.000138864 -0.000009722 15 1 -0.000024666 -0.000142451 -0.000011358 16 1 -0.000026320 -0.000054242 -0.000072507 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775381 RMS 0.001879695 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 5.51999 # 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 -1.529980 -1.180282 -0.195066 2 6 0 -1.396175 -0.030248 0.427473 3 6 0 -0.797126 1.204025 -0.202039 4 6 0 0.795781 1.204479 -0.202793 5 6 0 1.396092 -0.028534 0.427931 6 6 0 1.531410 -1.178866 -0.193741 7 1 0 -1.899336 -2.056568 0.302790 8 1 0 -1.652567 0.040309 1.469778 9 1 0 1.652081 0.043131 1.470261 10 1 0 1.264349 -1.300015 -1.226918 11 1 0 1.901629 -2.054377 0.304838 12 1 0 -1.262457 -1.300403 -1.228248 13 1 0 -1.146185 2.087836 0.316986 14 1 0 -1.132036 1.281988 -1.229140 15 1 0 1.129710 1.281040 -1.230316 16 1 0 1.144783 2.089299 0.314557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314548 0.000000 3 C 2.494403 1.509496 0.000000 4 C 3.331112 2.593542 1.592907 0.000000 5 C 3.205705 2.792268 2.593505 1.509472 0.000000 6 C 3.061391 3.205618 3.331714 2.494307 1.314553 7 H 1.073388 2.091575 3.478676 4.260715 3.871489 8 H 2.067988 1.075693 2.209296 3.185466 3.222500 9 H 3.794149 3.222523 3.184788 2.209318 1.075694 10 H 2.981163 3.380489 3.401510 2.746065 2.091063 11 H 3.576296 3.871389 4.261149 3.478610 2.091593 12 H 1.073994 2.091073 2.746234 3.400343 3.380601 13 H 3.330179 2.135646 1.082752 2.195843 3.309759 14 H 2.700081 2.129812 1.083134 2.185377 3.294660 15 H 3.768793 3.293605 2.185402 1.083131 2.129725 16 H 4.254907 3.310846 2.195812 1.082757 2.135703 6 7 8 9 10 6 C 0.000000 7 H 3.575881 0.000000 8 H 3.793599 2.412395 0.000000 9 H 2.068028 4.287690 3.304649 0.000000 10 H 1.073990 3.594619 4.192498 3.037952 0.000000 11 H 1.073388 3.800967 4.286853 2.412473 1.822489 12 H 2.981723 1.822492 3.037933 4.193037 2.526806 13 H 4.254610 4.212306 2.403688 3.652555 4.435296 14 H 3.771180 3.752534 3.016102 4.070975 3.522698 15 H 2.699443 4.760794 4.070748 3.016356 2.584566 16 H 3.329978 5.143444 3.654868 2.404123 3.725305 11 12 13 14 15 11 H 0.000000 12 H 3.595869 0.000000 13 H 5.142689 3.725780 0.000000 14 H 4.763144 2.585682 1.743587 0.000000 15 H 3.752008 3.519420 2.867885 2.261746 0.000000 16 H 4.212240 4.434539 2.290970 2.866820 1.743601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213039 3.2278697 2.1810626 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 225.2328107495 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) = -231.673189870 A.U. after 9 cycles Convg = 0.8936D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.84D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007699918 0.001156504 -0.000200733 2 6 -0.001376115 -0.000251057 0.000426261 3 6 0.000183175 -0.001044566 -0.000124101 4 6 -0.000183305 -0.001053299 -0.000139110 5 6 0.001375104 -0.000246672 0.000430627 6 6 0.007701368 0.001163323 -0.000186235 7 1 -0.000892548 0.000243257 -0.000040460 8 1 0.000059289 0.000008607 0.000070197 9 1 -0.000059738 0.000009766 0.000070420 10 1 0.000854254 0.000072065 -0.000046583 11 1 0.000892547 0.000244438 -0.000038796 12 1 -0.000853998 0.000071853 -0.000047958 13 1 0.000021258 -0.000049576 -0.000070614 14 1 0.000019788 -0.000135712 -0.000013194 15 1 -0.000021311 -0.000139390 -0.000014942 16 1 -0.000019850 -0.000049539 -0.000074780 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701368 RMS 0.001653314 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 5.81062 # 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 -1.556497 -1.176497 -0.196043 2 6 0 -1.400507 -0.030659 0.429308 3 6 0 -0.796532 1.200354 -0.202545 4 6 0 0.795186 1.200774 -0.203356 5 6 0 1.400420 -0.028929 0.429780 6 6 0 1.557934 -1.175060 -0.194663 7 1 0 -1.935650 -2.048511 0.301916 8 1 0 -1.648727 0.040502 1.473599 9 1 0 1.648223 0.043377 1.474092 10 1 0 1.299839 -1.296914 -1.230230 11 1 0 1.937948 -2.046272 0.304043 12 1 0 -1.297936 -1.297304 -1.231620 13 1 0 -1.145371 2.085864 0.313920 14 1 0 -1.131346 1.276153 -1.229853 15 1 0 1.128950 1.275043 -1.231115 16 1 0 1.144034 2.087334 0.311308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314664 0.000000 3 C 2.495397 1.509773 0.000000 4 C 3.343933 2.595719 1.591719 0.000000 5 C 3.232944 2.800927 2.595683 1.509747 0.000000 6 C 3.114432 3.232857 3.344572 2.495285 1.314670 7 H 1.073373 2.091491 3.479539 4.274415 3.901849 8 H 2.068163 1.075742 2.209287 3.182942 3.223612 9 H 3.814142 3.223633 3.182222 2.209315 1.075743 10 H 3.040181 3.413113 3.418664 2.747288 2.091301 11 H 3.635621 3.901752 4.274879 3.479463 2.091512 12 H 1.074182 2.091314 2.747489 3.417437 3.413231 13 H 3.327474 2.134965 1.082844 2.194703 3.311619 14 H 2.695368 2.129089 1.083147 2.184240 3.296582 15 H 3.780615 3.295454 2.184266 1.083144 2.128992 16 H 4.266482 3.312779 2.194670 1.082850 2.135027 6 7 8 9 10 6 C 0.000000 7 H 3.635194 0.000000 8 H 3.813576 2.412290 0.000000 9 H 2.068208 4.312092 3.296951 0.000000 10 H 1.074179 3.657973 4.218225 3.038275 0.000000 11 H 1.073373 3.873600 4.311233 2.412383 1.822831 12 H 3.040759 1.822834 3.038254 4.218786 2.597775 13 H 4.266162 4.209245 2.404522 3.649920 4.450465 14 H 3.783159 3.747881 3.017145 4.069036 3.539963 15 H 2.694673 4.773675 4.068791 3.017415 2.577628 16 H 3.327242 5.156526 3.652390 2.405002 3.722063 11 12 13 14 15 11 H 0.000000 12 H 3.659256 0.000000 13 H 5.155725 3.722606 0.000000 14 H 4.776181 2.578844 1.743291 0.000000 15 H 3.747308 3.536488 2.866548 2.260297 0.000000 16 H 4.209163 4.449676 2.289407 2.865405 1.743305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411216 3.1720521 2.1614005 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 224.8003876585 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) = -231.674208487 A.U. after 9 cycles Convg = 0.8935D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006769658 0.001152084 -0.000165035 2 6 -0.001074225 -0.000302860 0.000405626 3 6 0.000131513 -0.000959665 -0.000156596 4 6 -0.000132151 -0.000968735 -0.000173152 5 6 0.001073426 -0.000298467 0.000409088 6 6 0.006771395 0.001157200 -0.000149740 7 1 -0.000749586 0.000206993 -0.000022652 8 1 0.000117087 -0.000019993 0.000064963 9 1 -0.000117447 -0.000018746 0.000065091 10 1 0.000808188 0.000100099 -0.000038663 11 1 0.000749687 0.000208092 -0.000020795 12 1 -0.000807947 0.000100177 -0.000040123 13 1 0.000015770 -0.000045603 -0.000070435 14 1 0.000015687 -0.000130569 -0.000015409 15 1 -0.000017424 -0.000134395 -0.000017274 16 1 -0.000014313 -0.000045614 -0.000074895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771395 RMS 0.001456250 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.10125 # 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 -1.582876 -1.172336 -0.196979 2 6 0 -1.404133 -0.031299 0.431295 3 6 0 -0.796038 1.196566 -0.203241 4 6 0 0.794687 1.196948 -0.204125 5 6 0 1.404042 -0.029551 0.431779 6 6 0 1.584321 -1.170882 -0.195533 7 1 0 -1.969983 -2.040557 0.301458 8 1 0 -1.641748 0.039578 1.478126 9 1 0 1.641230 0.042518 1.478627 10 1 0 1.337698 -1.292392 -1.234109 11 1 0 1.972291 -2.038268 0.303685 12 1 0 -1.335782 -1.292769 -1.235572 13 1 0 -1.144710 2.083820 0.310530 14 1 0 -1.130771 1.269864 -1.230766 15 1 0 1.128286 1.268562 -1.232135 16 1 0 1.143451 2.085299 0.307696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314779 0.000000 3 C 2.496168 1.509990 0.000000 4 C 3.356540 2.597529 1.590725 0.000000 5 C 3.259290 2.808175 2.597492 1.509962 0.000000 6 C 3.167198 3.259205 3.357227 2.496039 1.314784 7 H 1.073358 2.091449 3.480206 4.287242 3.930034 8 H 2.068376 1.075798 2.209264 3.178945 3.221251 9 H 3.831238 3.221271 3.178173 2.209298 1.075799 10 H 3.101581 3.446964 3.436630 2.748189 2.091495 11 H 3.693198 3.929942 4.287746 3.480120 2.091473 12 H 1.074353 2.091512 2.748421 3.435327 3.447088 13 H 3.324471 2.134388 1.082937 2.193780 3.313181 14 H 2.690252 2.128427 1.083156 2.183277 3.298153 15 H 3.792088 3.296936 2.183307 1.083154 2.128320 16 H 4.277820 3.314430 2.193745 1.082943 2.134454 6 7 8 9 10 6 C 0.000000 7 H 3.692751 0.000000 8 H 3.830649 2.412311 0.000000 9 H 2.068427 4.331949 3.282979 0.000000 10 H 1.074349 3.722696 4.243520 3.038594 0.000000 11 H 1.073358 3.942275 4.331055 2.412418 1.823142 12 H 3.102183 1.823145 3.038572 4.244110 2.673481 13 H 4.277475 4.206143 2.406087 3.645933 4.466214 14 H 3.794822 3.743110 3.018741 4.065855 3.557880 15 H 2.689497 4.785545 4.065588 3.019027 2.569503 16 H 3.324202 5.168771 3.648591 2.406620 3.718023 11 12 13 14 15 11 H 0.000000 12 H 3.724034 0.000000 13 H 5.167915 3.718641 0.000000 14 H 4.788243 2.570825 1.743076 0.000000 15 H 3.742487 3.554161 2.865479 2.259058 0.000000 16 H 4.206043 4.465380 2.288163 2.864243 1.743091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620692 3.1184925 2.1426982 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 224.3933840810 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= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675111632 A.U. after 10 cycles Convg = 0.5161D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005970550 0.001144999 -0.000130754 2 6 -0.000779088 -0.000357514 0.000382772 3 6 0.000098290 -0.000872450 -0.000185994 4 6 -0.000099492 -0.000882017 -0.000204201 5 6 0.000778603 -0.000353037 0.000385494 6 6 0.005972527 0.001148579 -0.000114470 7 1 -0.000631013 0.000175335 -0.000007546 8 1 0.000169891 -0.000047086 0.000051732 9 1 -0.000170106 -0.000045717 0.000051800 10 1 0.000767679 0.000124395 -0.000022260 11 1 0.000631231 0.000176399 -0.000005500 12 1 -0.000767512 0.000124756 -0.000023798 13 1 0.000011121 -0.000042211 -0.000068606 14 1 0.000011347 -0.000124064 -0.000016635 15 1 -0.000013327 -0.000128089 -0.000018624 16 1 -0.000009600 -0.000042279 -0.000073409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972527 RMS 0.001287422 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.39185 # 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 -1.609044 -1.167805 -0.197842 2 6 0 -1.406859 -0.032212 0.433405 3 6 0 -0.795609 1.192719 -0.204144 4 6 0 0.794250 1.193054 -0.205116 5 6 0 1.406765 -0.030442 0.433900 6 6 0 1.610499 -1.166338 -0.196318 7 1 0 -2.002286 -2.032749 0.301463 8 1 0 -1.631350 0.037397 1.483279 9 1 0 1.630824 0.040418 1.483783 10 1 0 1.377898 -1.286404 -1.238447 11 1 0 2.004613 -2.030407 0.303812 12 1 0 -1.375974 -1.286751 -1.239999 13 1 0 -1.144214 2.081693 0.306887 14 1 0 -1.130357 1.263212 -1.231866 15 1 0 1.127759 1.261684 -1.233364 16 1 0 1.143046 2.083182 0.303786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314886 0.000000 3 C 2.496756 1.510149 0.000000 4 C 3.368906 2.598820 1.589860 0.000000 5 C 3.284478 2.813624 2.598783 1.510118 0.000000 6 C 3.219543 3.284393 3.369653 2.496611 1.314892 7 H 1.073346 2.091432 3.480711 4.299190 3.955806 8 H 2.068618 1.075861 2.209215 3.173288 3.214956 9 H 3.845050 3.214978 3.172455 2.209254 1.075862 10 H 3.165240 3.481804 3.455426 2.748842 2.091655 11 H 3.748901 3.955720 4.299744 3.480615 2.091460 12 H 1.074504 2.091675 2.749107 3.454025 3.481937 13 H 3.321153 2.133912 1.083030 2.193050 3.314323 14 H 2.684808 2.127841 1.083161 2.182488 3.299289 15 H 3.803263 3.297965 2.182520 1.083159 2.127723 16 H 4.288887 3.315676 2.193012 1.083037 2.133984 6 7 8 9 10 6 C 0.000000 7 H 3.748422 0.000000 8 H 3.844426 2.412423 0.000000 9 H 2.068674 4.346882 3.262175 0.000000 10 H 1.074501 3.788667 4.268000 3.038909 0.000000 11 H 1.073346 4.006901 4.345939 2.412543 1.823424 12 H 3.165879 1.823427 3.038886 4.268630 2.753873 13 H 4.288515 4.202969 2.408391 3.640428 4.482542 14 H 3.806227 3.738277 3.020866 4.061292 3.576581 15 H 2.683988 4.796474 4.060999 3.021168 2.560342 16 H 3.320843 5.180155 3.643311 2.408985 3.713187 11 12 13 14 15 11 H 0.000000 12 H 3.790086 0.000000 13 H 5.179236 3.713890 0.000000 14 H 4.799403 2.561777 1.742947 0.000000 15 H 3.737599 3.572567 2.864725 2.258116 0.000000 16 H 4.202846 4.481649 2.287262 2.863379 1.742965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840506 3.0675073 2.1250759 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 224.0156451936 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= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675918176 A.U. after 10 cycles Convg = 0.4949D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.60D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005289935 0.001136579 -0.000097947 2 6 -0.000511054 -0.000411787 0.000357417 3 6 0.000077305 -0.000788295 -0.000210268 4 6 -0.000079100 -0.000798473 -0.000230261 5 6 0.000511005 -0.000407063 0.000359528 6 6 0.005292064 0.001138763 -0.000080450 7 1 -0.000533490 0.000148304 0.000004305 8 1 0.000215366 -0.000072159 0.000030027 9 1 -0.000215374 -0.000070623 0.000030097 10 1 0.000731634 0.000145549 0.000002499 11 1 0.000533834 0.000149372 0.000006553 12 1 -0.000731606 0.000146202 0.000000917 13 1 0.000007329 -0.000039308 -0.000065510 14 1 0.000007081 -0.000116678 -0.000017035 15 1 -0.000009330 -0.000120947 -0.000019161 16 1 -0.000005728 -0.000039437 -0.000070710 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292064 RMS 0.001145193 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 6.68244 # 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 -1.634921 -1.162920 -0.198597 2 6 0 -1.408573 -0.033429 0.435592 3 6 0 -0.795221 1.188858 -0.205253 4 6 0 0.793851 1.189138 -0.206332 5 6 0 1.408479 -0.031635 0.436095 6 6 0 1.636388 -1.161444 -0.196978 7 1 0 -2.032566 -2.025123 0.301940 8 1 0 -1.617479 0.033869 1.488898 9 1 0 1.616956 0.036993 1.489402 10 1 0 1.420282 -1.278947 -1.243080 11 1 0 2.034923 -2.022724 0.304438 12 1 0 -1.418356 -1.279241 -1.244739 13 1 0 -1.143881 2.079470 0.303082 14 1 0 -1.130135 1.256311 -1.233127 15 1 0 1.127396 1.254515 -1.234782 16 1 0 1.142821 2.080971 0.299661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314982 0.000000 3 C 2.497198 1.510255 0.000000 4 C 3.381001 2.599502 1.589072 0.000000 5 C 3.308311 2.817053 2.599466 1.510221 0.000000 6 C 3.271310 3.308225 3.381821 2.497037 1.314988 7 H 1.073338 2.091429 3.481084 4.310273 3.979043 8 H 2.068876 1.075930 2.209130 3.165906 3.204545 9 H 3.855364 3.204575 3.165004 2.209175 1.075931 10 H 3.230893 3.517338 3.474996 2.749310 2.091783 11 H 3.802639 3.978965 4.310889 3.480978 2.091460 12 H 1.074637 2.091806 2.749607 3.473477 3.517487 13 H 3.317513 2.133533 1.083124 2.192486 3.314965 14 H 2.679130 2.127340 1.083163 2.181867 3.299949 15 H 3.814192 3.298497 2.181902 1.083160 2.127209 16 H 4.299644 3.316440 2.192444 1.083132 2.133609 6 7 8 9 10 6 C 0.000000 7 H 3.802116 0.000000 8 H 3.854686 2.412595 0.000000 9 H 2.068938 4.356765 3.234437 0.000000 10 H 1.074633 3.855648 4.291291 3.039216 0.000000 11 H 1.073337 4.067490 4.355750 2.412730 1.823678 12 H 3.231584 1.823681 3.039190 4.291982 2.838638 13 H 4.299241 4.199696 2.411418 3.633358 4.499390 14 H 3.817432 3.733446 3.023456 4.055294 3.596144 15 H 2.678239 4.806548 4.054966 3.023774 2.550349 16 H 3.317154 5.190674 3.636505 2.412081 3.707570 11 12 13 14 15 11 H 0.000000 12 H 3.857181 0.000000 13 H 5.189681 3.708372 0.000000 14 H 4.809758 2.551906 1.742905 0.000000 15 H 3.732707 3.591778 2.864310 2.257532 0.000000 16 H 4.199545 4.498424 2.286705 2.862837 1.742924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070144 3.0192785 2.1085874 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 223.6696000244 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) = -231.676644936 A.U. after 10 cycles Convg = 0.3866D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-15 1.51D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004714724 0.001126705 -0.000066605 2 6 -0.000283357 -0.000462587 0.000328994 3 6 0.000064426 -0.000710748 -0.000227826 4 6 -0.000066822 -0.000721615 -0.000249778 5 6 0.000283890 -0.000457377 0.000330596 6 6 0.004716879 0.001127602 -0.000047638 7 1 -0.000454229 0.000125966 0.000012625 8 1 0.000251369 -0.000094439 0.000000764 9 1 -0.000251102 -0.000092677 0.000000936 10 1 0.000698295 0.000163500 0.000034270 11 1 0.000454701 0.000127074 0.000015104 12 1 -0.000698480 0.000164468 0.000032716 13 1 0.000004401 -0.000036846 -0.000061373 14 1 0.000003103 -0.000108716 -0.000016741 15 1 -0.000005649 -0.000113272 -0.000019025 16 1 -0.000002701 -0.000037036 -0.000067022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716879 RMS 0.001027058 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 6.97304 # 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 -1.660446 -1.157702 -0.199204 2 6 0 -1.409262 -0.034966 0.437791 3 6 0 -0.794856 1.185022 -0.206552 4 6 0 0.793469 1.185238 -0.207760 5 6 0 1.409172 -0.033141 0.438302 6 6 0 1.661926 -1.156223 -0.197474 7 1 0 -2.060926 -2.017694 0.302863 8 1 0 -1.600342 0.028979 1.494757 9 1 0 1.599841 0.032231 1.495256 10 1 0 1.464559 -1.270071 -1.247788 11 1 0 2.063325 -2.015232 0.305542 12 1 0 -1.462645 -1.270287 -1.249577 13 1 0 -1.143697 2.077136 0.299220 14 1 0 -1.130124 1.249289 -1.234511 15 1 0 1.127210 1.247179 -1.236356 16 1 0 1.142765 2.078652 0.295417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315064 0.000000 3 C 2.497530 1.510312 0.000000 4 C 3.392807 2.599549 1.588325 0.000000 5 C 3.330707 2.818434 2.599518 1.510276 0.000000 6 C 3.322373 3.330612 3.393713 2.497352 1.315070 7 H 1.073332 2.091430 3.481354 4.320541 3.999797 8 H 2.069137 1.076001 2.209004 3.156870 3.190161 9 H 3.862203 3.190212 3.155891 2.209055 1.076002 10 H 3.298153 3.553240 3.495227 2.749648 2.091880 11 H 3.854425 3.999725 4.321233 3.481238 2.091465 12 H 1.074748 2.091907 2.749979 3.493570 3.553420 13 H 3.313553 2.133238 1.083219 2.192059 3.315080 14 H 2.673333 2.126928 1.083160 2.181406 3.300145 15 H 3.824940 3.298538 2.181444 1.083158 2.126782 16 H 4.310061 3.316699 2.192013 1.083228 2.133321 6 7 8 9 10 6 C 0.000000 7 H 3.853842 0.000000 8 H 3.861443 2.412803 0.000000 9 H 2.069206 4.361790 3.200185 0.000000 10 H 1.074744 3.923329 4.313086 3.039504 0.000000 11 H 1.073332 4.124253 4.360675 2.412953 1.823902 12 H 3.298920 1.823905 3.039477 4.313871 2.927205 13 H 4.309622 4.196303 2.415116 3.624795 4.516640 14 H 3.828509 3.728685 3.026412 4.047909 3.616592 15 H 2.672366 4.815891 4.047534 3.026745 2.539780 16 H 3.313138 5.200360 3.628252 2.415858 3.701213 11 12 13 14 15 11 H 0.000000 12 H 3.925022 0.000000 13 H 5.199279 3.702127 0.000000 14 H 4.819437 2.541468 1.742942 0.000000 15 H 3.727879 3.611807 2.864236 2.257336 0.000000 16 H 4.196119 4.515590 2.286466 2.862612 1.742963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309636 2.9738147 2.0931998 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 223.3557125619 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= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677306074 A.U. after 10 cycles Convg = 0.2841D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.41D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004230885 0.001114407 -0.000036516 2 6 -0.000103088 -0.000507212 0.000296652 3 6 0.000056686 -0.000641672 -0.000237718 4 6 -0.000059679 -0.000653280 -0.000261845 5 6 0.000104371 -0.000501202 0.000297837 6 6 0.004232911 0.001114090 -0.000015791 7 1 -0.000390646 0.000108200 0.000017631 8 1 0.000276300 -0.000113130 -0.000033509 9 1 -0.000275690 -0.000111070 -0.000033097 10 1 0.000665681 0.000177814 0.000070266 11 1 0.000391247 0.000109376 0.000020387 12 1 -0.000666154 0.000179135 0.000068847 13 1 0.000002317 -0.000034815 -0.000056362 14 1 -0.000000411 -0.000100353 -0.000015895 15 1 -0.000002461 -0.000105235 -0.000018368 16 1 -0.000000498 -0.000035054 -0.000062519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232911 RMS 0.000929617 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 7.26364 # 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 -1.685595 -1.152182 -0.199631 2 6 0 -1.409007 -0.036823 0.439931 3 6 0 -0.794499 1.181231 -0.208007 4 6 0 0.793090 1.181372 -0.209370 5 6 0 1.408926 -0.034960 0.440449 6 6 0 1.687087 -1.150707 -0.197768 7 1 0 -2.087584 -2.010446 0.304179 8 1 0 -1.580378 0.022779 1.500594 9 1 0 1.579925 0.026197 1.501084 10 1 0 1.510358 -1.259887 -1.252335 11 1 0 2.090037 -2.007912 0.307074 12 1 0 -1.508475 -1.259991 -1.254278 13 1 0 -1.143636 2.074677 0.295413 14 1 0 -1.130324 1.242280 -1.235976 15 1 0 1.127197 1.239800 -1.238048 16 1 0 1.142853 2.076210 0.291156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315131 0.000000 3 C 2.497787 1.510330 0.000000 4 C 3.404328 2.599004 1.587590 0.000000 5 C 3.351708 2.817934 2.598980 1.510291 0.000000 6 C 3.372682 3.351596 3.405335 2.497590 1.315137 7 H 1.073329 2.091431 3.481552 4.330094 4.018295 8 H 2.069389 1.076070 2.208831 3.146373 3.172252 9 H 3.865829 3.172339 3.145312 2.208889 1.076071 10 H 3.366586 3.589198 3.515970 2.749908 2.091949 11 H 3.904410 4.018228 4.330876 3.481425 2.091469 12 H 1.074837 2.091980 2.750275 3.514155 3.589433 13 H 3.309291 2.133011 1.083316 2.191736 3.314691 14 H 2.667543 2.126601 1.083155 2.181089 3.299929 15 H 3.835582 3.298137 2.181131 1.083153 2.126437 16 H 4.320128 3.316479 2.191685 1.083326 2.133101 6 7 8 9 10 6 C 0.000000 7 H 3.903747 0.000000 8 H 3.864949 2.413021 0.000000 9 H 2.069465 4.362467 3.160306 0.000000 10 H 1.074832 3.991398 4.333186 3.039764 0.000000 11 H 1.073329 4.177623 4.361210 2.413187 1.824095 12 H 3.367457 1.824099 3.039736 4.334111 3.018833 13 H 4.319643 4.192772 2.419398 3.614927 4.534151 14 H 3.839540 3.724063 3.029611 4.039283 3.637899 15 H 2.666493 4.824663 4.038845 3.029957 2.528924 16 H 3.308811 5.209285 3.618744 2.420230 3.694180 11 12 13 14 15 11 H 0.000000 12 H 3.993306 0.000000 13 H 5.208100 3.695221 0.000000 14 H 4.828610 2.530750 1.743047 0.000000 15 H 3.723184 3.632628 2.864473 2.257523 0.000000 16 H 4.192549 4.533006 2.286493 2.862674 1.743069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559584 2.9309398 2.0787905 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 223.0722588212 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= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677912715 A.U. after 10 cycles Convg = 0.2537D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003823548 0.001098704 -0.000007486 2 6 0.000027953 -0.000543757 0.000259721 3 6 0.000051924 -0.000581627 -0.000239787 4 6 -0.000055507 -0.000594023 -0.000266369 5 6 -0.000025733 -0.000536561 0.000260587 6 6 0.003825265 0.001097203 0.000015315 7 1 -0.000340296 0.000094553 0.000019980 8 1 0.000289364 -0.000127626 -0.000069261 9 1 -0.000288342 -0.000125180 -0.000068435 10 1 0.000631994 0.000188033 0.000106923 11 1 0.000341021 0.000095824 0.000023072 12 1 -0.000632827 0.000189761 0.000105785 13 1 0.000001011 -0.000033186 -0.000050648 14 1 -0.000003345 -0.000091703 -0.000014650 15 1 0.000000114 -0.000096959 -0.000017362 16 1 0.000000952 -0.000033456 -0.000057385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825265 RMS 0.000848884 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.55425 # 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 -1.710387 -1.146390 -0.199852 2 6 0 -1.407965 -0.038984 0.441941 3 6 0 -0.794144 1.177490 -0.209577 4 6 0 0.792707 1.177544 -0.211125 5 6 0 1.407902 -0.037072 0.442465 6 6 0 1.711889 -1.144925 -0.197831 7 1 0 -2.112851 -2.003335 0.305818 8 1 0 -1.558187 0.015383 1.506148 9 1 0 1.557816 0.019011 1.506626 10 1 0 1.557273 -1.248545 -1.256491 11 1 0 2.115374 -2.000719 0.308972 12 1 0 -1.555449 -1.248498 -1.258618 13 1 0 -1.143660 2.072073 0.291768 14 1 0 -1.130722 1.235404 -1.237473 15 1 0 1.127336 1.232492 -1.239818 16 1 0 1.143051 2.073631 0.286970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315183 0.000000 3 C 2.498002 1.510318 0.000000 4 C 3.415593 2.597959 1.586851 0.000000 5 C 3.371481 2.815868 2.597946 1.510277 0.000000 6 C 3.422277 3.371335 3.416716 2.497786 1.315190 7 H 1.073328 2.091427 3.481704 4.339065 4.034918 8 H 2.069619 1.076131 2.208612 3.134700 3.151485 9 H 3.866702 3.151630 3.133551 2.208678 1.076132 10 H 3.435771 3.624961 3.537066 2.750139 2.091992 11 H 3.952876 4.034848 4.339953 3.481566 2.091470 12 H 1.074903 2.092027 2.750544 3.535075 3.625284 13 H 3.304750 2.132832 1.083415 2.191483 3.313860 14 H 2.661881 2.126350 1.083148 2.180898 3.299393 15 H 3.846203 3.297380 2.180942 1.083146 2.126166 16 H 4.329855 3.315847 2.191427 1.083426 2.132930 6 7 8 9 10 6 C 0.000000 7 H 3.952109 0.000000 8 H 3.865651 2.413228 0.000000 9 H 2.069701 4.359544 3.116005 0.000000 10 H 1.074897 4.059597 4.351526 3.039986 0.000000 11 H 1.073328 4.228227 4.358090 2.413412 1.824258 12 H 3.436785 1.824263 3.039957 4.352652 3.112723 13 H 4.329312 4.189090 2.424155 3.604014 4.551774 14 H 3.850618 3.719644 3.032925 4.029631 3.660011 15 H 2.660742 4.833050 4.029108 3.033282 2.518068 16 H 3.304196 5.217557 3.608249 2.425089 3.686558 11 12 13 14 15 11 H 0.000000 12 H 4.061788 0.000000 13 H 5.216247 3.687744 0.000000 14 H 4.837471 2.520041 1.743204 0.000000 15 H 3.718685 3.654176 2.864974 2.258061 0.000000 16 H 4.188821 4.550526 2.286716 2.862969 1.743228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7821104 2.8903228 2.0651652 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 222.8155899276 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) = -231.678472956 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003477718 0.001078993 0.000020427 2 6 0.000111993 -0.000571219 0.000218191 3 6 0.000048606 -0.000530289 -0.000234581 4 6 -0.000052773 -0.000543536 -0.000263989 5 6 -0.000108635 -0.000562377 0.000218852 6 6 0.003478940 0.001076285 0.000045660 7 1 -0.000300847 0.000084326 0.000020532 8 1 0.000290720 -0.000137665 -0.000102952 9 1 -0.000289230 -0.000134729 -0.000101505 10 1 0.000595943 0.000193928 0.000140816 11 1 0.000301689 0.000085719 0.000024028 12 1 -0.000597200 0.000196130 0.000140135 13 1 0.000000378 -0.000031911 -0.000044445 14 1 -0.000005630 -0.000082890 -0.000013153 15 1 0.000002004 -0.000088584 -0.000016166 16 1 0.000001760 -0.000032182 -0.000051851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478940 RMS 0.000780811 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.84489 # 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 -1.734884 -1.140350 -0.199854 2 6 0 -1.406339 -0.041427 0.443760 3 6 0 -0.793787 1.173789 -0.211216 4 6 0 0.792315 1.173744 -0.212985 5 6 0 1.406305 -0.039451 0.444290 6 6 0 1.736390 -1.138904 -0.197644 7 1 0 -2.137099 -1.996294 0.307707 8 1 0 -1.534440 0.006938 1.511195 9 1 0 1.534197 0.010835 1.511661 10 1 0 1.604912 -1.236216 -1.260065 11 1 0 2.139707 -1.993581 0.311173 12 1 0 -1.603187 -1.235967 -1.262409 13 1 0 -1.143728 2.069308 0.288375 14 1 0 -1.131294 1.228760 -1.238960 15 1 0 1.127597 1.225338 -1.241630 16 1 0 1.143323 2.070900 0.282933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315223 0.000000 3 C 2.498206 1.510286 0.000000 4 C 3.426651 2.596543 1.586103 0.000000 5 C 3.390276 2.812645 2.596544 1.510243 0.000000 6 C 3.471275 3.390074 3.427904 2.497969 1.315231 7 H 1.073329 2.091417 3.481838 4.347612 4.050136 8 H 2.069815 1.076182 2.208350 3.122182 3.128646 9 H 3.865411 3.128881 3.120941 2.208427 1.076182 10 H 3.505349 3.660351 3.558365 2.750381 2.092013 11 H 4.000201 4.050053 4.348622 3.481688 2.091465 12 H 1.074947 2.092053 2.750829 3.556181 3.660808 13 H 3.299961 2.132678 1.083515 2.191269 3.312679 14 H 2.656453 2.126163 1.083140 2.180808 3.298651 15 H 3.856886 3.296371 2.180854 1.083137 2.125957 16 H 4.339273 3.314901 2.191206 1.083527 2.132786 6 7 8 9 10 6 C 0.000000 7 H 3.999302 0.000000 8 H 3.864119 2.413404 0.000000 9 H 2.069905 4.353905 3.068640 0.000000 10 H 1.074939 4.127744 4.368163 3.040165 0.000000 11 H 1.073328 4.276808 4.352182 2.413607 1.824390 12 H 3.506554 1.824396 3.040135 4.369572 3.208099 13 H 4.338654 4.185246 2.429263 3.592356 4.569374 14 H 3.861837 3.715481 3.036236 4.019217 3.682849 15 H 2.655216 4.841239 4.018580 3.036602 2.507472 16 H 3.299322 5.225309 3.597080 2.430313 3.678441 11 12 13 14 15 11 H 0.000000 12 H 4.130302 0.000000 13 H 5.223843 3.679794 0.000000 14 H 4.846220 2.509604 1.743396 0.000000 15 H 3.714432 3.676361 2.865679 2.258895 0.000000 16 H 4.184924 4.568016 2.287058 2.863432 1.743421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095707 2.8515351 2.0520885 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 222.5807475242 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) = -231.678992254 A.U. after 10 cycles Convg = 0.2722D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003179257 0.001055062 0.000046804 2 6 0.000153963 -0.000589353 0.000172954 3 6 0.000045705 -0.000486805 -0.000223121 4 6 -0.000050457 -0.000501007 -0.000255859 5 6 -0.000149259 -0.000578326 0.000173547 6 6 0.003179804 0.001051062 0.000074880 7 1 -0.000270099 0.000076732 0.000020087 8 1 0.000281434 -0.000143343 -0.000131820 9 1 -0.000279430 -0.000139796 -0.000129522 10 1 0.000556892 0.000195575 0.000169326 11 1 0.000271046 0.000078282 0.000024067 12 1 -0.000558623 0.000198336 0.000169302 13 1 0.000000297 -0.000030914 -0.000038002 14 1 -0.000007257 -0.000074068 -0.000011521 15 1 0.000003184 -0.000080288 -0.000014921 16 1 0.000002058 -0.000031150 -0.000046202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179804 RMS 0.000721776 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 8.13553 # 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 -1.759169 -1.134082 -0.199632 2 6 0 -1.404353 -0.044124 0.445338 3 6 0 -0.793429 1.170107 -0.212878 4 6 0 0.791915 1.169946 -0.214914 5 6 0 1.404363 -0.042062 0.445877 6 6 0 1.760674 -1.132663 -0.197198 7 1 0 -2.160714 -1.989245 0.309776 8 1 0 -1.509820 -0.002398 1.515564 9 1 0 1.509762 0.001847 1.516021 10 1 0 1.652915 -1.223073 -1.262916 11 1 0 2.163424 -1.986416 0.313619 12 1 0 -1.651339 -1.222560 -1.265514 13 1 0 -1.143797 2.066366 0.285305 14 1 0 -1.132013 1.222417 -1.240398 15 1 0 1.127937 1.218389 -1.243461 16 1 0 1.143634 2.068005 0.279088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315253 0.000000 3 C 2.498423 1.510243 0.000000 4 C 3.437559 2.594897 1.585345 0.000000 5 C 3.408391 2.808717 2.594918 1.510198 0.000000 6 C 3.519844 3.408103 3.438958 2.498162 1.315262 7 H 1.073330 2.091400 3.481974 4.355893 4.064458 8 H 2.069972 1.076219 2.208053 3.109169 3.104556 9 H 3.862605 3.104923 3.107831 2.208143 1.076218 10 H 3.575026 3.695259 3.579733 2.750667 2.092018 11 H 4.046805 4.064342 4.357042 3.481810 2.091454 12 H 1.074970 2.092064 2.751165 3.577337 3.695910 13 H 3.294953 2.132526 1.083616 2.191066 3.311249 14 H 2.651341 2.126029 1.083131 2.180796 3.297823 15 H 3.867698 3.295220 2.180844 1.083128 2.125796 16 H 4.348425 3.313754 2.190996 1.083630 2.132646 6 7 8 9 10 6 C 0.000000 7 H 4.045743 0.000000 8 H 3.860982 2.413535 0.000000 9 H 2.070070 4.346478 3.019586 0.000000 10 H 1.074961 4.195729 4.383252 3.040298 0.000000 11 H 1.073329 4.324140 4.344390 2.413759 1.824493 12 H 3.576481 1.824502 3.040267 4.385052 3.304255 13 H 4.347706 4.181232 2.434604 3.580262 4.586828 14 H 3.873281 3.711608 3.039447 4.008318 3.706313 15 H 2.649994 4.849401 4.007531 3.039820 2.497342 16 H 3.294216 5.232679 3.585563 2.435788 3.669923 11 12 13 14 15 11 H 0.000000 12 H 4.198756 0.000000 13 H 5.231018 3.671467 0.000000 14 H 4.855047 2.499649 1.743604 0.000000 15 H 3.710459 3.699067 2.866525 2.259956 0.000000 16 H 4.180848 4.585356 2.287440 2.863988 1.743631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8385129 2.8141135 2.0393161 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 222.3621675777 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) = -231.679474025 A.U. after 10 cycles Convg = 0.2817D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002915695 0.001026914 0.000070914 2 6 0.000160439 -0.000598419 0.000125685 3 6 0.000042598 -0.000450051 -0.000206651 4 6 -0.000047960 -0.000465382 -0.000243419 5 6 -0.000154177 -0.000584572 0.000126371 6 6 0.002915410 0.001021458 0.000102336 7 1 -0.000246007 0.000071052 0.000019239 8 1 0.000263262 -0.000145044 -0.000154177 9 1 -0.000260713 -0.000140740 -0.000150769 10 1 0.000514836 0.000193311 0.000190843 11 1 0.000247046 0.000072805 0.000023794 12 1 -0.000517074 0.000196735 0.000191703 13 1 0.000000641 -0.000030108 -0.000031568 14 1 -0.000008262 -0.000065408 -0.000009837 15 1 0.000003672 -0.000072281 -0.000013731 16 1 0.000001985 -0.000030268 -0.000040732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915695 RMS 0.000668863 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.42619 # 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 -1.783336 -1.127598 -0.199196 2 6 0 -1.402229 -0.047044 0.446646 3 6 0 -0.793074 1.166415 -0.214521 4 6 0 0.791509 1.166119 -0.216881 5 6 0 1.402303 -0.044867 0.447198 6 6 0 1.784829 -1.126217 -0.196491 7 1 0 -2.184063 -1.982103 0.311959 8 1 0 -1.484966 -0.012465 1.519147 9 1 0 1.485167 -0.007770 1.519602 10 1 0 1.700961 -1.209278 -1.264955 11 1 0 2.186894 -1.979133 0.316263 12 1 0 -1.699599 -1.208421 -1.267854 13 1 0 -1.143827 2.063231 0.282609 14 1 0 -1.132850 1.216420 -1.241753 15 1 0 1.128311 1.211662 -1.245297 16 1 0 1.143953 2.064937 0.275448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315276 0.000000 3 C 2.498669 1.510197 0.000000 4 C 3.448373 2.593168 1.584585 0.000000 5 C 3.426139 2.804533 2.593213 1.510151 0.000000 6 C 3.568166 3.425722 3.449937 2.498380 1.315286 7 H 1.073331 2.091377 3.482125 4.364058 4.078381 8 H 2.070084 1.076243 2.207731 3.095996 3.080007 9 H 3.858937 3.080557 3.094556 2.207839 1.076241 10 H 3.644562 3.729632 3.601046 2.751013 2.092012 11 H 4.093109 4.078207 4.365365 3.481946 2.091438 12 H 1.074976 2.092065 2.751571 3.598417 3.730557 13 H 3.289757 2.132356 1.083719 2.190851 3.309674 14 H 2.646597 2.125935 1.083122 2.180837 3.297028 15 H 3.878679 3.294031 2.180886 1.083119 2.125670 16 H 4.357360 3.312524 2.190773 1.083734 2.132490 6 7 8 9 10 6 C 0.000000 7 H 4.091841 0.000000 8 H 3.856865 2.413609 0.000000 9 H 2.070192 4.338161 2.970137 0.000000 10 H 1.074965 4.263487 4.397012 3.040386 0.000000 11 H 1.073331 4.370961 4.335582 2.413859 1.824571 12 H 3.646343 1.824582 3.040354 4.399342 3.400561 13 H 4.356505 4.177042 2.440065 3.568026 4.604030 14 H 3.885018 3.708048 3.042484 3.997216 3.730286 15 H 2.645125 4.857674 3.996229 3.042864 2.487823 16 H 3.288907 5.239805 3.574018 2.441406 3.661090 11 12 13 14 15 11 H 0.000000 12 H 4.267114 0.000000 13 H 5.237895 3.662858 0.000000 14 H 4.864121 2.490329 1.743814 0.000000 15 H 3.706783 3.722148 2.867451 2.261168 0.000000 16 H 4.176589 4.602439 2.287792 2.864561 1.743842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691173 2.7776130 2.0266203 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 222.1542841000 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= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679920284 A.U. after 10 cycles Convg = 0.2872D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002676709 0.000994633 0.000091884 2 6 0.000138938 -0.000599018 0.000078516 3 6 0.000038957 -0.000418763 -0.000186454 4 6 -0.000044994 -0.000435510 -0.000228221 5 6 -0.000130899 -0.000581589 0.000079479 6 6 0.002675475 0.000987458 0.000127304 7 1 -0.000226714 0.000066697 0.000018329 8 1 0.000238396 -0.000143332 -0.000169334 9 1 -0.000235279 -0.000138094 -0.000164524 10 1 0.000470293 0.000187633 0.000204672 11 1 0.000227833 0.000068718 0.000023569 12 1 -0.000473060 0.000191857 0.000206670 13 1 0.000001295 -0.000029399 -0.000025352 14 1 -0.000008729 -0.000057074 -0.000008144 15 1 0.000003521 -0.000064779 -0.000012674 16 1 0.000001675 -0.000029437 -0.000035719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676709 RMS 0.000619934 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.71685 # 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 -1.807470 -1.120904 -0.198565 2 6 0 -1.400173 -0.050158 0.447668 3 6 0 -0.792727 1.162680 -0.216105 4 6 0 0.791100 1.162224 -0.218868 5 6 0 1.400336 -0.047827 0.448238 6 6 0 1.808937 -1.119575 -0.195528 7 1 0 -2.207470 -1.974788 0.314197 8 1 0 -1.460446 -0.023121 1.521891 9 1 0 1.461000 -0.017838 1.522357 10 1 0 1.748759 -1.194982 -1.266145 11 1 0 2.210446 -1.971644 0.319069 12 1 0 -1.747697 -1.193674 -1.269402 13 1 0 -1.143779 2.059892 0.280324 14 1 0 -1.133779 1.210791 -1.242996 15 1 0 1.128666 1.205135 -1.247137 16 1 0 1.144258 2.061692 0.271991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315296 0.000000 3 C 2.498952 1.510153 0.000000 4 C 3.459140 2.591490 1.583830 0.000000 5 C 3.443816 2.800511 2.591565 1.510107 0.000000 6 C 3.616409 3.443217 3.460891 2.498628 1.315307 7 H 1.073333 2.091349 3.482301 4.372233 4.092360 8 H 2.070150 1.076252 2.207397 3.082976 3.055719 9 H 3.855026 3.056520 3.081422 2.207527 1.076249 10 H 3.713755 3.763449 3.622196 2.751421 2.092002 11 H 4.139487 4.092091 4.373722 3.482103 2.091419 12 H 1.074969 2.092064 2.752054 3.619304 3.764753 13 H 3.284400 2.132148 1.083822 2.190607 3.308051 14 H 2.642252 2.125866 1.083113 2.180907 3.296382 15 H 3.889840 3.292894 2.180959 1.083111 2.125563 16 H 4.366124 3.311330 2.190519 1.083839 2.132302 6 7 8 9 10 6 C 0.000000 7 H 4.137963 0.000000 8 H 3.852351 2.413622 0.000000 9 H 2.070269 4.329778 2.921451 0.000000 10 H 1.074955 4.330973 4.409694 3.040431 0.000000 11 H 1.073332 4.417919 4.326542 2.413903 1.824627 12 H 3.715957 1.824641 3.040398 4.412737 3.496457 13 H 4.365087 4.172677 2.445549 3.555908 4.620882 14 H 3.897098 3.704805 3.045299 3.986174 3.754638 15 H 2.640630 4.866156 3.984925 3.045686 2.479000 16 H 3.283418 5.246812 3.562749 2.447077 3.652015 11 12 13 14 15 11 H 0.000000 12 H 4.335362 0.000000 13 H 5.244579 3.654047 0.000000 14 H 4.873580 2.481743 1.744012 0.000000 15 H 3.703400 3.745430 2.868406 2.262456 0.000000 16 H 4.172142 4.619167 2.288053 2.865078 1.744041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015549 2.7416452 2.0138075 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 221.9519745065 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) = -231.680332221 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002454294 0.000958355 0.000108876 2 6 0.000097481 -0.000592033 0.000033659 3 6 0.000034670 -0.000391594 -0.000163709 4 6 -0.000041510 -0.000410202 -0.000211831 5 6 -0.000087423 -0.000570072 0.000035100 6 6 0.002452043 0.000949067 0.000149184 7 1 -0.000210582 0.000063220 0.000017485 8 1 0.000209234 -0.000138884 -0.000177428 9 1 -0.000205525 -0.000132482 -0.000170861 10 1 0.000424167 0.000179126 0.000210840 11 1 0.000211773 0.000065601 0.000023554 12 1 -0.000427476 0.000184331 0.000214280 13 1 0.000002156 -0.000028703 -0.000019493 14 1 -0.000008779 -0.000049185 -0.000006452 15 1 0.000002809 -0.000057975 -0.000011807 16 1 0.000001257 -0.000028569 -0.000031399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454294 RMS 0.000573560 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 9.00751 # 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 -1.831640 -1.114001 -0.197769 2 6 0 -1.398364 -0.053442 0.448404 3 6 0 -0.792396 1.158871 -0.217593 4 6 0 0.790691 1.158220 -0.220865 5 6 0 1.398651 -0.050902 0.449002 6 6 0 1.833065 -1.112742 -0.194320 7 1 0 -2.231193 -1.967231 0.316432 8 1 0 -1.436735 -0.034244 1.523796 9 1 0 1.437766 -0.028183 1.524294 10 1 0 1.796050 -1.180323 -1.266489 11 1 0 2.234343 -1.963869 0.322018 12 1 0 -1.795397 -1.178420 -1.270176 13 1 0 -1.143616 2.056340 0.278481 14 1 0 -1.134786 1.205542 -1.244097 15 1 0 1.128947 1.198757 -1.248995 16 1 0 1.144536 2.058272 0.268661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315315 0.000000 3 C 2.499273 1.510116 0.000000 4 C 3.469891 2.589982 1.583091 0.000000 5 C 3.461686 2.797016 2.590094 1.510070 0.000000 6 C 3.664707 3.460830 3.471860 2.498903 1.315327 7 H 1.073334 2.091318 3.482504 4.380515 4.106782 8 H 2.070171 1.076247 2.207064 3.070381 3.032305 9 H 3.851430 3.033448 3.068695 2.207224 1.076243 10 H 3.782419 3.796709 3.643084 2.751882 2.091991 11 H 4.186248 4.106369 4.382218 3.482282 2.091399 12 H 1.074952 2.092063 2.752612 3.639889 3.798528 13 H 3.278910 2.131889 1.083926 2.190322 3.306458 14 H 2.638312 2.125811 1.083106 2.180987 3.295988 15 H 3.901153 3.291878 2.181041 1.083103 2.125460 16 H 4.374757 3.310284 2.190222 1.083945 2.132068 6 7 8 9 10 6 C 0.000000 7 H 4.184401 0.000000 8 H 3.847944 2.413572 0.000000 9 H 2.070306 4.322047 2.874507 0.000000 10 H 1.074934 4.398130 4.421548 3.040438 0.000000 11 H 1.073334 4.465541 4.317932 2.413893 1.824664 12 H 3.785171 1.824683 3.040404 4.425545 3.591450 13 H 4.373472 4.168140 2.450973 3.544125 4.637300 14 H 3.909554 3.701871 3.047864 3.975436 3.779239 15 H 2.636503 4.874893 3.973837 3.048259 2.470901 16 H 3.277767 5.253809 3.552034 2.452732 3.642754 11 12 13 14 15 11 H 0.000000 12 H 4.403501 0.000000 13 H 5.251151 3.645110 0.000000 14 H 4.883535 2.473937 1.744184 0.000000 15 H 3.700295 3.768714 2.869351 2.263748 0.000000 16 H 4.167511 4.635451 2.288174 2.865466 1.744217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9359735 2.7059039 2.0007298 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 221.7508756724 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) = -231.680710646 A.U. after 10 cycles Convg = 0.2830D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002242695 0.000918329 0.000121208 2 6 0.000044206 -0.000578647 -0.000006932 3 6 0.000029765 -0.000367135 -0.000139381 4 6 -0.000037638 -0.000388278 -0.000195771 5 6 -0.000031833 -0.000550923 -0.000004793 6 6 0.002239411 0.000906343 0.000167666 7 1 -0.000196225 0.000060283 0.000016680 8 1 0.000178166 -0.000132443 -0.000179253 9 1 -0.000173829 -0.000124567 -0.000170469 10 1 0.000377598 0.000168408 0.000209958 11 1 0.000197488 0.000063158 0.000023772 12 1 -0.000381465 0.000174848 0.000215233 13 1 0.000003145 -0.000027956 -0.000014042 14 1 -0.000008570 -0.000041796 -0.000004739 15 1 0.000001626 -0.000052031 -0.000011179 16 1 0.000000849 -0.000027594 -0.000027958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242695 RMS 0.000528876 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 9.29817 # 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 -1.855891 -1.106888 -0.196846 2 6 0 -1.396941 -0.056874 0.448864 3 6 0 -0.792087 1.154963 -0.218946 4 6 0 0.790284 1.154067 -0.222878 5 6 0 1.397398 -0.054049 0.449503 6 6 0 1.857251 -1.105726 -0.192876 7 1 0 -2.255415 -1.959380 0.318603 8 1 0 -1.414194 -0.045745 1.524900 9 1 0 1.415866 -0.038644 1.525460 10 1 0 1.842604 -1.165423 -1.266022 11 1 0 2.258781 -1.955737 0.325105 12 1 0 -1.842509 -1.162725 -1.270238 13 1 0 -1.143301 2.052567 0.277117 14 1 0 -1.135869 1.200684 -1.245022 15 1 0 1.129090 1.192440 -1.250904 16 1 0 1.144786 2.054686 0.265366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315335 0.000000 3 C 2.499628 1.510089 0.000000 4 C 3.480638 2.588739 1.582377 0.000000 5 C 3.479961 2.794340 2.588895 1.510042 0.000000 6 C 3.713145 3.478748 3.482871 2.499197 1.315348 7 H 1.073336 2.091286 3.482732 4.388968 4.121949 8 H 2.070152 1.076232 2.206743 3.058431 3.010248 9 H 3.848620 3.011856 3.056585 2.206943 1.076226 10 H 3.850381 3.829408 3.663627 2.752374 2.091982 11 H 4.233616 4.121323 4.390928 3.482478 2.091381 12 H 1.074927 2.092069 2.753231 3.660067 3.831928 13 H 3.273314 2.131566 1.084031 2.189988 3.304951 14 H 2.634766 2.125761 1.083101 2.181059 3.295938 15 H 3.912551 3.291022 2.181115 1.083097 2.125349 16 H 4.383293 3.309491 2.189872 1.084051 2.131779 6 7 8 9 10 6 C 0.000000 7 H 4.231354 0.000000 8 H 3.844043 2.413463 0.000000 9 H 2.070305 4.315557 2.830069 0.000000 10 H 1.074905 4.464881 4.432793 3.040413 0.000000 11 H 1.073335 4.514202 4.310258 2.413836 1.824687 12 H 3.853853 1.824711 3.040378 4.438074 3.685117 13 H 4.381669 4.163441 2.456270 3.532826 4.653211 14 H 3.922411 3.699232 3.050167 3.965205 3.803973 15 H 2.632719 4.883871 3.963140 3.050575 2.463504 16 H 3.271971 5.260887 3.542120 2.458323 3.633346 11 12 13 14 15 11 H 0.000000 12 H 4.471529 0.000000 13 H 5.257658 3.636112 0.000000 14 H 4.894072 2.466917 1.744324 0.000000 15 H 3.697435 3.791778 2.870266 2.264981 0.000000 16 H 4.162697 4.651209 2.288118 2.865655 1.744359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9724874 2.6701798 1.9872911 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 221.5476103726 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) = -231.681056292 A.U. after 10 cycles Convg = 0.2752D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002038197 0.000875010 0.000128401 2 6 -0.000013122 -0.000560392 -0.000041832 3 6 0.000024348 -0.000343941 -0.000114104 4 6 -0.000033627 -0.000368622 -0.000181511 5 6 0.000028214 -0.000525212 -0.000038748 6 6 0.002033913 0.000859466 0.000182843 7 1 -0.000182541 0.000057608 0.000015782 8 1 0.000147374 -0.000124779 -0.000176140 9 1 -0.000142339 -0.000114992 -0.000164488 10 1 0.000331795 0.000156088 0.000203111 11 1 0.000183889 0.000061177 0.000024174 12 1 -0.000336251 0.000164129 0.000210773 13 1 0.000004214 -0.000027128 -0.000008944 14 1 -0.000008281 -0.000034874 -0.000002938 15 1 0.000000056 -0.000047070 -0.000010833 16 1 0.000000554 -0.000026469 -0.000025549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038197 RMS 0.000485436 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.58882 # 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 -1.880243 -1.099561 -0.195845 2 6 0 -1.395998 -0.060446 0.449068 3 6 0 -0.791810 1.150942 -0.220121 4 6 0 0.789878 1.149728 -0.224933 5 6 0 1.396689 -0.057225 0.449767 6 6 0 1.881508 -1.098534 -0.191196 7 1 0 -2.280232 -1.951208 0.320644 8 1 0 -1.393047 -0.057584 1.525266 9 1 0 1.395592 -0.049061 1.525934 10 1 0 1.888225 -1.150403 -1.264794 11 1 0 2.283875 -1.947194 0.328351 12 1 0 -1.888893 -1.146620 -1.269680 13 1 0 -1.142793 2.048566 0.276297 14 1 0 -1.137052 1.196248 -1.245721 15 1 0 1.129022 1.186062 -1.252918 16 1 0 1.145026 2.050949 0.261965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315358 0.000000 3 C 2.500008 1.510072 0.000000 4 C 3.491374 2.587827 1.581696 0.000000 5 C 3.498795 2.792688 2.588039 1.510025 0.000000 6 C 3.761754 3.497085 3.493939 2.499495 1.315373 7 H 1.073338 2.091254 3.482981 4.397616 4.138066 8 H 2.070097 1.076207 2.206445 3.047288 2.989871 9 H 3.846970 2.992114 3.045233 2.206699 1.076199 10 H 3.917472 3.861534 3.683764 2.752867 2.091976 11 H 4.281723 4.137131 4.399899 3.482683 2.091369 12 H 1.074900 2.092083 2.753898 3.679745 3.865013 13 H 3.267638 2.131172 1.084135 2.189603 3.303546 14 H 2.631598 2.125710 1.083097 2.181108 3.296319 15 H 3.923920 3.290328 2.181169 1.083093 2.125216 16 H 4.391760 3.309047 2.189464 1.084158 2.131432 6 7 8 9 10 6 C 0.000000 7 H 4.278914 0.000000 8 H 3.840902 2.413301 0.000000 9 H 2.070277 4.310751 2.788653 0.000000 10 H 1.074871 4.531107 4.443584 3.040363 0.000000 11 H 1.073338 4.564115 4.303834 2.413745 1.824699 12 H 3.921908 1.824729 3.040326 4.450611 3.777123 13 H 4.389668 4.158597 2.461386 3.522078 4.668558 14 H 3.935702 3.696869 3.052212 3.955649 3.828764 15 H 2.629233 4.893012 3.952947 3.052639 2.456746 16 H 3.266038 5.268120 3.533222 2.463827 3.623809 11 12 13 14 15 11 H 0.000000 12 H 4.539451 0.000000 13 H 5.264111 3.627110 0.000000 14 H 4.905270 2.460664 1.744425 0.000000 15 H 3.694779 3.814380 2.871159 2.266108 0.000000 16 H 4.157708 4.666374 2.287865 2.865573 1.744464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0111712 2.6343662 1.9734488 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 221.3399304727 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) = -231.681369999 A.U. after 10 cycles Convg = 0.2670D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.24D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001838797 0.000829146 0.000130127 2 6 -0.000067735 -0.000539156 -0.000070306 3 6 0.000018545 -0.000320571 -0.000088033 4 6 -0.000029811 -0.000350290 -0.000170495 5 6 0.000086147 -0.000494067 -0.000065978 6 6 0.001833584 0.000808750 0.000195288 7 1 -0.000168752 0.000054944 0.000014605 8 1 0.000118625 -0.000116661 -0.000169818 9 1 -0.000112774 -0.000104321 -0.000154310 10 1 0.000287856 0.000142713 0.000191700 11 1 0.000170208 0.000059516 0.000024708 12 1 -0.000292957 0.000152899 0.000202592 13 1 0.000005361 -0.000026232 -0.000004031 14 1 -0.000008108 -0.000028285 -0.000000919 15 1 -0.000001853 -0.000043197 -0.000010809 16 1 0.000000460 -0.000025186 -0.000024322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838797 RMS 0.000443078 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.87948 # 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 -1.904692 -1.092013 -0.194830 2 6 0 -1.395573 -0.064165 0.449038 3 6 0 -0.791576 1.146808 -0.221059 4 6 0 0.789467 1.145163 -0.227084 5 6 0 1.396593 -0.060384 0.449825 6 6 0 1.905819 -1.091177 -0.189268 7 1 0 -2.305653 -1.942714 0.322467 8 1 0 -1.373372 -0.069788 1.524969 9 1 0 1.377128 -0.059272 1.525813 10 1 0 1.932748 -1.135383 -1.262856 11 1 0 2.309669 -1.938195 0.331811 12 1 0 -1.934478 -1.130081 -1.268614 13 1 0 -1.142040 2.044325 0.276146 14 1 0 -1.138398 1.192310 -1.246116 15 1 0 1.128646 1.179450 -1.255125 16 1 0 1.145294 2.047087 0.258252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315385 0.000000 3 C 2.500406 1.510065 0.000000 4 C 3.502069 2.587279 1.581055 0.000000 5 C 3.518284 2.792169 2.587563 1.510017 0.000000 6 C 3.810515 3.515875 3.505072 2.499778 1.315403 7 H 1.073340 2.091223 3.483245 4.406445 4.155240 8 H 2.070013 1.076175 2.206174 3.037049 2.971318 9 H 3.846753 2.974448 3.034710 2.206504 1.076165 10 H 3.983529 3.893046 3.703468 2.753326 2.091975 11 H 4.330613 4.153860 4.409153 3.482884 2.091366 12 H 1.074872 2.092110 2.754600 3.698837 3.897862 13 H 3.261912 2.130704 1.084239 2.189167 3.302215 14 H 2.628790 2.125656 1.083096 2.181126 3.297217 15 H 3.935087 3.289747 2.181195 1.083091 2.125050 16 H 4.400187 3.309047 2.188997 1.084265 2.131029 6 7 8 9 10 6 C 0.000000 7 H 4.327064 0.000000 8 H 3.838611 2.413092 0.000000 9 H 2.070229 4.307931 2.750520 0.000000 10 H 1.074835 4.596637 4.453974 3.040297 0.000000 11 H 1.073340 4.615334 4.298763 2.413634 1.824703 12 H 3.989284 1.824742 3.040258 4.463428 3.867234 13 H 4.397434 4.153628 2.466282 3.511836 4.683310 14 H 3.949493 3.694768 3.054016 3.946887 3.853618 15 H 2.625985 4.902154 3.943300 3.054471 2.450529 16 H 3.259966 5.275573 3.525537 2.469252 3.614135 11 12 13 14 15 11 H 0.000000 12 H 4.607298 0.000000 13 H 5.270471 3.618162 0.000000 14 H 4.917223 2.455147 1.744484 0.000000 15 H 3.692275 3.836255 2.872075 2.267099 0.000000 16 H 4.152548 4.680889 2.287406 2.865139 1.744529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0520581 2.5984535 1.9592102 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 221.1267575945 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) = -231.681652779 A.U. after 10 cycles Convg = 0.2649D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001643813 0.000781813 0.000126037 2 6 -0.000114479 -0.000517146 -0.000092357 3 6 0.000012428 -0.000295619 -0.000060646 4 6 -0.000026574 -0.000332652 -0.000164277 5 6 0.000137141 -0.000458392 -0.000086376 6 6 0.001637777 0.000754558 0.000206101 7 1 -0.000154416 0.000052027 0.000012938 8 1 0.000093121 -0.000108825 -0.000162249 9 1 -0.000086261 -0.000092949 -0.000141297 10 1 0.000246604 0.000128687 0.000177178 11 1 0.000156011 0.000058093 0.000025376 12 1 -0.000252446 0.000141856 0.000192668 13 1 0.000006656 -0.000025351 0.000000987 14 1 -0.000008247 -0.000021771 0.000001559 15 1 -0.000004138 -0.000040541 -0.000011143 16 1 0.000000637 -0.000023789 -0.000024498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643813 RMS 0.000401827 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 10.17012 # 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 -1.929212 -1.084231 -0.193883 2 6 0 -1.395651 -0.068061 0.448795 3 6 0 -0.791399 1.142586 -0.221668 4 6 0 0.789037 1.140333 -0.229428 5 6 0 1.397144 -0.063466 0.449712 6 6 0 1.930142 -1.083675 -0.187051 7 1 0 -2.331603 -1.933937 0.323945 8 1 0 -1.355088 -0.082475 1.524073 9 1 0 1.360573 -0.069082 1.525201 10 1 0 1.976026 -1.120509 -1.260236 11 1 0 2.336146 -1.928701 0.335594 12 1 0 -1.979273 -1.113016 -1.267177 13 1 0 -1.140962 2.039821 0.276904 14 1 0 -1.140031 1.189034 -1.246070 15 1 0 1.127820 1.172354 -1.257673 16 1 0 1.145668 2.043141 0.253912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315418 0.000000 3 C 2.500820 1.510068 0.000000 4 C 3.512666 2.587095 1.580457 0.000000 5 C 3.538477 2.792799 2.587476 1.510019 0.000000 6 C 3.859360 3.535063 3.516280 2.500026 1.315439 7 H 1.073343 2.091193 3.483520 4.415399 4.173492 8 H 2.069905 1.076140 2.205931 3.027754 2.954555 9 H 3.848176 2.958956 3.025008 2.206368 1.076125 10 H 4.048371 3.923856 3.722750 2.753710 2.091978 11 H 4.380268 4.171463 4.418697 3.483068 2.091375 12 H 1.074846 2.092154 2.755335 3.717263 3.930580 13 H 3.256176 2.130159 1.084343 2.188686 3.300858 14 H 2.626335 2.125605 1.083098 2.181109 3.298741 15 H 3.945791 3.289159 2.181191 1.083091 2.124841 16 H 4.408612 3.309600 2.188471 1.084374 2.130580 6 7 8 9 10 6 C 0.000000 7 H 4.375675 0.000000 8 H 3.837067 2.412840 0.000000 9 H 2.070173 4.307303 2.715694 0.000000 10 H 1.074797 4.661219 4.463879 3.040221 0.000000 11 H 1.073343 4.667766 4.294909 2.413522 1.824701 12 H 4.055990 1.824752 3.040181 4.476801 3.955312 13 H 4.404902 4.148564 2.470915 3.501913 4.697457 14 H 3.963924 3.692930 3.055598 3.939013 3.878660 15 H 2.622902 4.911025 3.934150 3.056096 2.444725 16 H 3.253740 5.283319 3.519280 2.474640 3.604278 11 12 13 14 15 11 H 0.000000 12 H 4.675153 0.000000 13 H 5.276636 3.609340 0.000000 14 H 4.930085 2.450348 1.744503 0.000000 15 H 3.689863 3.857075 2.873116 2.267942 0.000000 16 H 4.147220 4.694709 2.286748 2.864240 1.744556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0951410 2.5625170 1.9446250 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 220.9081086470 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) = -231.681905833 A.U. after 10 cycles Convg = 0.2812D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.21D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001453483 0.000734416 0.000115436 2 6 -0.000150151 -0.000496851 -0.000108615 3 6 0.000005935 -0.000267654 -0.000030451 4 6 -0.000024356 -0.000315566 -0.000164857 5 6 0.000178545 -0.000418404 -0.000100361 6 6 0.001446769 0.000697059 0.000217006 7 1 -0.000139401 0.000048568 0.000010523 8 1 0.000071453 -0.000101964 -0.000155491 9 1 -0.000063290 -0.000080991 -0.000126412 10 1 0.000208499 0.000114168 0.000160674 11 1 0.000141161 0.000056935 0.000026284 12 1 -0.000215219 0.000131660 0.000183105 13 1 0.000008294 -0.000024701 0.000006540 14 1 -0.000008891 -0.000014920 0.000004963 15 1 -0.000006990 -0.000039336 -0.000011842 16 1 0.000001125 -0.000022420 -0.000026503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453483 RMS 0.000361855 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.46077 # 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 -1.953759 -1.076198 -0.193131 2 6 0 -1.396157 -0.072203 0.448351 3 6 0 -0.791303 1.138335 -0.221789 4 6 0 0.788561 1.135182 -0.232136 5 6 0 1.398354 -0.066382 0.449466 6 6 0 1.954400 -1.076063 -0.184450 7 1 0 -2.357918 -1.924961 0.324870 8 1 0 -1.337961 -0.095907 1.522618 9 1 0 1.346010 -0.078197 1.524209 10 1 0 2.017876 -1.106011 -1.256915 11 1 0 2.363245 -1.918661 0.339902 12 1 0 -2.023369 -1.095230 -1.265532 13 1 0 -1.139423 2.035008 0.279024 14 1 0 -1.142181 1.186753 -1.245339 15 1 0 1.126303 1.164374 -1.260810 16 1 0 1.146283 2.039174 0.248423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315456 0.000000 3 C 2.501256 1.510079 0.000000 4 C 3.523072 2.587244 1.579901 0.000000 5 C 3.559399 2.794517 2.587764 1.510028 0.000000 6 C 3.908168 3.554490 3.527582 2.500211 1.315481 7 H 1.073345 2.091159 3.483806 4.424371 4.192782 8 H 2.069776 1.076103 2.205707 3.019410 2.939379 9 H 3.851459 2.945672 3.016051 2.206306 1.076081 10 H 4.111741 3.953773 3.741666 2.753967 2.091978 11 H 4.430619 4.189782 4.428532 3.483219 2.091400 12 H 1.074827 2.092218 2.756120 3.734915 3.963324 13 H 3.250488 2.129536 1.084446 2.188171 3.299273 14 H 2.624261 2.125573 1.083104 2.181055 3.301065 15 H 3.955614 3.288337 2.181160 1.083094 2.124574 16 H 4.417100 3.310874 2.187887 1.084483 2.130100 6 7 8 9 10 6 C 0.000000 7 H 4.424491 0.000000 8 H 3.835939 2.412541 0.000000 9 H 2.070118 4.309064 2.684030 0.000000 10 H 1.074759 4.724437 4.473004 3.040141 0.000000 11 H 1.073346 4.721191 4.291873 2.413432 1.824693 12 H 4.122105 1.824763 3.040101 4.491072 4.041269 13 H 4.411950 4.143451 2.475226 3.491919 4.711014 14 H 3.979275 3.691387 3.056981 3.932123 3.904211 15 H 2.619895 4.919164 3.925351 3.057545 2.439173 16 H 3.247327 5.291468 3.514770 2.480077 3.594149 11 12 13 14 15 11 H 0.000000 12 H 4.743189 0.000000 13 H 5.282413 3.600750 0.000000 14 H 4.944147 2.446292 1.744485 0.000000 15 H 3.687466 3.876373 2.874475 2.268647 0.000000 16 H 4.141717 4.707785 2.285915 2.862693 1.744551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1403621 2.5267055 1.9297794 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 220.6849642414 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) = -231.682130580 A.U. after 10 cycles Convg = 0.3325D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001268693 0.000688702 0.000096680 2 6 -0.000173338 -0.000481149 -0.000120098 3 6 -0.000001245 -0.000234922 0.000005522 4 6 -0.000023701 -0.000299549 -0.000175411 5 6 0.000209883 -0.000372867 -0.000108544 6 6 0.001261536 0.000635761 0.000230596 7 1 -0.000123814 0.000044224 0.000006974 8 1 0.000053692 -0.000096784 -0.000151733 9 1 -0.000043791 -0.000068120 -0.000109821 10 1 0.000173660 0.000098936 0.000142553 11 1 0.000125744 0.000056276 0.000027678 12 1 -0.000181430 0.000122973 0.000176092 13 1 0.000010731 -0.000024825 0.000013213 14 1 -0.000010200 -0.000007097 0.000010299 15 1 -0.000010914 -0.000040080 -0.000012749 16 1 0.000001879 -0.000021481 -0.000031251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268693 RMS 0.000323522 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 10.75140 # 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 -1.978248 -1.067887 -0.192785 2 6 0 -1.396952 -0.076725 0.447705 3 6 0 -0.791327 1.134178 -0.221123 4 6 0 0.787986 1.129622 -0.235516 5 6 0 1.400246 -0.068975 0.449130 6 6 0 1.978444 -1.068415 -0.181284 7 1 0 -2.384309 -1.915962 0.324860 8 1 0 -1.321588 -0.110571 1.520598 9 1 0 1.333624 -0.086086 1.522963 10 1 0 2.057952 -1.092313 -1.252790 11 1 0 2.390865 -1.907999 0.345108 12 1 0 -2.066929 -1.076370 -1.263904 13 1 0 -1.137164 2.029794 0.283373 14 1 0 -1.145267 1.186122 -1.243458 15 1 0 1.123659 1.154824 -1.264980 16 1 0 1.147381 2.035297 0.240865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315497 0.000000 3 C 2.501734 1.510098 0.000000 4 C 3.533118 2.587667 1.579385 0.000000 5 C 3.581075 2.797209 2.588398 1.510045 0.000000 6 C 3.956709 3.573846 3.539016 2.500299 1.315528 7 H 1.073347 2.091114 3.484113 4.433177 4.213034 8 H 2.069622 1.076069 2.205486 3.012029 2.925432 9 H 3.856970 2.934674 3.007706 2.206335 1.076034 10 H 4.173142 3.982394 3.760318 2.754025 2.091968 11 H 4.481548 4.208522 4.438671 3.483315 2.091448 12 H 1.074818 2.092310 2.757005 3.751602 3.996327 13 H 3.244962 2.128830 1.084550 2.187638 3.297084 14 H 2.622656 2.125596 1.083116 2.180965 3.304506 15 H 3.963820 3.286865 2.181108 1.083101 2.124231 16 H 4.425761 3.313163 2.187244 1.084597 2.129619 6 7 8 9 10 6 C 0.000000 7 H 4.473045 0.000000 8 H 3.834590 2.412177 0.000000 9 H 2.070078 4.313574 2.655326 0.000000 10 H 1.074718 4.785505 4.480713 3.040058 0.000000 11 H 1.073351 4.775224 4.288920 2.413394 1.824679 12 H 4.187741 1.824779 3.040025 4.506778 4.124927 13 H 4.418351 4.138367 2.479093 3.481139 4.723994 14 H 3.996089 3.690227 3.058187 3.926385 3.930899 15 H 2.616839 4.925765 3.916619 3.058852 2.433655 16 H 3.240664 5.300221 3.512588 2.485705 3.583586 11 12 13 14 15 11 H 0.000000 12 H 4.811700 0.000000 13 H 5.287440 3.592601 0.000000 14 H 4.959976 2.443102 1.744437 0.000000 15 H 3.684981 3.893337 2.876507 2.269244 0.000000 16 H 4.136025 4.720020 2.284948 2.860166 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1875521 2.4912633 1.9148046 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 220.4593002810 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) = -231.682328852 A.U. after 10 cycles Convg = 0.4274D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091120 0.000646857 0.000066065 2 6 -0.000183598 -0.000473643 -0.000127882 3 6 -0.000009893 -0.000194490 0.000052698 4 6 -0.000025389 -0.000285851 -0.000201838 5 6 0.000232394 -0.000317721 -0.000111217 6 6 0.001083943 0.000568667 0.000250902 7 1 -0.000107908 0.000038588 0.000001522 8 1 0.000039620 -0.000094139 -0.000153742 9 1 -0.000027341 -0.000053294 -0.000090497 10 1 0.000142024 0.000082160 0.000121961 11 1 0.000109943 0.000056790 0.000029938 12 1 -0.000151021 0.000116592 0.000174204 13 1 0.000015067 -0.000027210 0.000021672 14 1 -0.000012155 0.000002706 0.000020002 15 1 -0.000017110 -0.000043825 -0.000012994 16 1 0.000002544 -0.000022187 -0.000040793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091120 RMS 0.000287605 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 11.04196 # 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 -2.002455 -1.059284 -0.193234 2 6 0 -1.397804 -0.081859 0.446828 3 6 0 -0.791540 1.130360 -0.219094 4 6 0 0.787211 1.123506 -0.240126 5 6 0 1.402890 -0.070932 0.448765 6 6 0 2.001936 -1.060902 -0.177210 7 1 0 -2.410211 -1.907292 0.323193 8 1 0 -1.305377 -0.127327 1.517928 9 1 0 1.323921 -0.091694 1.521646 10 1 0 2.095420 -1.080290 -1.247631 11 1 0 2.418798 -1.896593 0.351886 12 1 0 -2.110077 -1.055853 -1.262650 13 1 0 -1.133688 2.024010 0.291603 14 1 0 -1.150065 1.188415 -1.239530 15 1 0 1.119053 1.142471 -1.270984 16 1 0 1.149396 2.031721 0.229545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315538 0.000000 3 C 2.502304 1.510126 0.000000 4 C 3.542458 2.588262 1.578906 0.000000 5 C 3.603523 2.800715 2.589335 1.510070 0.000000 6 C 4.004423 3.592517 3.550618 2.500231 1.315577 7 H 1.073350 2.091043 3.484466 4.441461 4.234114 8 H 2.069429 1.076041 2.205232 3.005704 2.912215 9 H 3.865466 2.926281 2.999794 2.206492 1.075984 10 H 4.231403 4.008823 3.778809 2.753759 2.091927 11 H 4.532739 4.227141 4.449127 3.483325 2.091529 12 H 1.074823 2.092441 2.758093 3.766887 4.029881 13 H 3.239834 2.128036 1.084660 2.187120 3.293585 14 H 2.621727 2.125740 1.083144 2.180839 3.309663 15 H 3.969016 3.283966 2.181052 1.083119 2.123781 16 H 4.434774 3.317026 2.186541 1.084723 2.129193 6 7 8 9 10 6 C 0.000000 7 H 4.520378 0.000000 8 H 3.831889 2.411706 0.000000 9 H 2.070068 4.321624 2.629542 0.000000 10 H 1.074670 4.842740 4.485741 3.039971 0.000000 11 H 1.073357 4.829106 4.284791 2.413453 1.824658 12 H 4.252864 1.824809 3.039953 4.524848 4.205595 13 H 4.423641 4.133479 2.482257 3.468292 4.736354 14 H 4.015353 3.689644 3.059227 3.922165 3.959830 15 H 2.613556 4.929317 3.907464 3.060052 2.427859 16 H 3.233665 5.309934 3.513876 2.491761 3.572341 11 12 13 14 15 11 H 0.000000 12 H 4.881012 0.000000 13 H 5.291022 3.585330 0.000000 14 H 4.978620 2.441085 1.744378 0.000000 15 H 3.682248 3.906402 2.879867 2.269801 0.000000 16 H 4.130133 4.731165 2.283940 2.856023 1.744499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2361902 2.4566671 1.8999423 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 220.2349149323 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) = -231.682503589 A.U. after 10 cycles Convg = 0.5347D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924663 0.000611359 0.000015668 2 6 -0.000179770 -0.000478811 -0.000132519 3 6 -0.000021728 -0.000140075 0.000120573 4 6 -0.000030648 -0.000276033 -0.000255895 5 6 0.000248222 -0.000243349 -0.000107450 6 6 0.000918064 0.000490733 0.000284280 7 1 -0.000091962 0.000031294 -0.000007570 8 1 0.000029097 -0.000095171 -0.000165786 9 1 -0.000013407 -0.000034180 -0.000066210 10 1 0.000113634 0.000061986 0.000096713 11 1 0.000093920 0.000060045 0.000033428 12 1 -0.000124055 0.000113595 0.000181009 13 1 0.000024189 -0.000036268 0.000031995 14 1 -0.000013891 0.000016043 0.000040622 15 1 -0.000028556 -0.000052718 -0.000008904 16 1 0.000001554 -0.000028449 -0.000059954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924663 RMS 0.000256120 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 11.33231 # 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 -2.025695 -1.050482 -0.195153 2 6 0 -1.398324 -0.087945 0.445663 3 6 0 -0.792046 1.127357 -0.214694 4 6 0 0.786048 1.116645 -0.246887 5 6 0 1.406418 -0.071651 0.448471 6 6 0 2.023985 -1.053933 -0.171684 7 1 0 -2.434370 -1.899683 0.318593 8 1 0 -1.288601 -0.147443 1.514425 9 1 0 1.318067 -0.093006 1.520560 10 1 0 2.128261 -1.071706 -1.241077 11 1 0 2.446386 -1.884356 0.361323 12 1 0 -2.152437 -1.032945 -1.262360 13 1 0 -1.128099 2.017389 0.306542 14 1 0 -1.157841 1.195875 -1.231965 15 1 0 1.111031 1.125285 -1.280119 16 1 0 1.153018 2.028835 0.211599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 C 2.503049 1.510167 0.000000 4 C 3.550355 2.588850 1.578459 0.000000 5 C 3.626536 2.804790 2.590493 1.510109 0.000000 6 C 4.049749 3.609217 3.562290 2.499910 1.315621 7 H 1.073356 2.090917 3.484910 4.448494 4.255611 8 H 2.069164 1.076025 2.204888 3.000718 2.899160 9 H 3.878295 2.921336 2.992151 2.206845 1.075935 10 H 4.283662 4.031089 3.797043 2.752967 2.091827 11 H 4.583070 4.244526 4.459782 3.483196 2.091657 12 H 1.074850 2.092619 2.759559 3.779764 4.064046 13 H 3.235616 2.127160 1.084793 2.186683 3.287554 14 H 2.621883 2.126138 1.083209 2.180679 3.317515 15 H 3.968647 3.278279 2.181017 1.083170 2.123189 16 H 4.444307 3.323386 2.185787 1.084881 2.128935 6 7 8 9 10 6 C 0.000000 7 H 4.564274 0.000000 8 H 3.825953 2.411047 0.000000 9 H 2.070118 4.334696 2.607244 0.000000 10 H 1.074612 4.892415 4.485756 3.039886 0.000000 11 H 1.073370 4.880968 4.277458 2.413684 1.824635 12 H 4.316540 1.824865 3.039878 4.546704 4.280927 13 H 4.426890 4.129158 2.484198 3.451280 4.747790 14 H 4.038545 3.690018 3.060108 3.920169 3.992552 15 H 2.609809 4.927086 3.897120 3.061192 2.421374 16 H 3.226290 5.321096 3.520660 2.498565 3.560158 11 12 13 14 15 11 H 0.000000 12 H 4.950801 0.000000 13 H 5.291840 3.579840 0.000000 14 H 5.001684 2.440856 1.744355 0.000000 15 H 3.679055 3.912607 2.885662 2.270480 0.000000 16 H 4.124111 4.740579 2.283121 2.849170 1.744531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2846262 2.4240830 1.8857656 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 220.0205749437 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) = -231.682661049 A.U. after 10 cycles Convg = 0.5777D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.13D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780586 0.000582571 -0.000069360 2 6 -0.000156658 -0.000499113 -0.000132718 3 6 -0.000040149 -0.000058115 0.000223464 4 6 -0.000041310 -0.000269622 -0.000359499 5 6 0.000259643 -0.000131252 -0.000093487 6 6 0.000773567 0.000392750 0.000339045 7 1 -0.000076030 0.000022956 -0.000024114 8 1 0.000022887 -0.000100883 -0.000193227 9 1 -0.000001336 -0.000006447 -0.000036700 10 1 0.000088793 0.000035243 0.000066365 11 1 0.000077902 0.000069026 0.000037740 12 1 -0.000101738 0.000115023 0.000199876 13 1 0.000045395 -0.000064345 0.000040881 14 1 -0.000011497 0.000034607 0.000089066 15 1 -0.000052357 -0.000070506 0.000012096 16 1 -0.000006525 -0.000051893 -0.000099429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780586 RMS 0.000234858 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 = 0.28969 NET REACTION COORDINATE UP TO THIS POINT = 11.62200 # 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 -2.046332 -1.041912 -0.199292 2 6 0 -1.398014 -0.095161 0.444165 3 6 0 -0.792898 1.125836 -0.206821 4 6 0 0.784253 1.109033 -0.256666 5 6 0 1.410875 -0.070316 0.448379 6 6 0 2.042733 -1.048264 -0.164264 7 1 0 -2.454438 -1.894307 0.309629 8 1 0 -1.270954 -0.171715 1.509904 9 1 0 1.317727 -0.087363 1.520120 10 1 0 2.152834 -1.069133 -1.232969 11 1 0 2.471892 -1.871583 0.374378 12 1 0 -2.192092 -1.007582 -1.263697 13 1 0 -1.119352 2.009734 0.331067 14 1 0 -1.169745 1.210950 -1.218938 15 1 0 1.097974 1.101348 -1.293501 16 1 0 1.158800 2.027129 0.184085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315557 0.000000 3 C 2.504053 1.510225 0.000000 4 C 3.555568 2.589119 1.578028 0.000000 5 C 3.649076 2.809002 2.591657 1.510168 0.000000 6 C 4.089220 3.621786 3.573419 2.499247 1.315658 7 H 1.073372 2.090707 3.485498 4.453073 4.276311 8 H 2.068769 1.076014 2.204386 2.997492 2.886057 9 H 3.896720 2.921128 2.984780 2.207470 1.075916 10 H 4.324607 4.045977 3.814211 2.751471 2.091667 11 H 4.629449 4.258723 4.470030 3.482874 2.091840 12 H 1.074888 2.092813 2.761558 3.788509 4.097688 13 H 3.233128 2.126271 1.084976 2.186414 3.277564 14 H 2.623636 2.126956 1.083346 2.180474 3.328843 15 H 3.959484 3.268191 2.181025 1.083286 2.122464 16 H 4.454083 3.333025 2.185008 1.085102 2.129007 6 7 8 9 10 6 C 0.000000 7 H 4.600534 0.000000 8 H 3.814669 2.410107 0.000000 9 H 2.070292 4.354257 2.590075 0.000000 10 H 1.074565 4.928233 4.477839 3.039864 0.000000 11 H 1.073391 4.926808 4.264724 2.414179 1.824634 12 H 4.375403 1.824955 3.039743 4.573321 4.345471 13 H 4.426679 4.126069 2.484222 3.427976 4.757398 14 H 4.066497 3.691825 3.060815 3.921170 4.029704 15 H 2.605489 4.915649 3.884790 3.062317 2.413997 16 H 3.218807 5.333751 3.535027 2.506257 3.547250 11 12 13 14 15 11 H 0.000000 12 H 5.018221 0.000000 13 H 5.288056 3.577463 0.000000 14 H 5.030128 2.443170 1.744451 0.000000 15 H 3.675295 3.908070 2.894982 2.271591 0.000000 16 H 4.118298 4.747001 2.282955 2.838440 1.744715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3289073 2.3959653 1.8734857 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 219.8348434007 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) = -231.682815469 A.U. after 10 cycles Convg = 0.4459D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 3.28D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.10D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683851 0.000552954 -0.000203575 2 6 -0.000103416 -0.000526067 -0.000125556 3 6 -0.000068246 0.000066319 0.000373598 4 6 -0.000060401 -0.000262943 -0.000536382 5 6 0.000272526 0.000033466 -0.000064266 6 6 0.000664402 0.000273143 0.000419072 7 1 -0.000059482 0.000017692 -0.000053005 8 1 0.000024198 -0.000110463 -0.000231426 9 1 0.000011356 0.000033588 -0.000016973 10 1 0.000066273 0.000000398 0.000046476 11 1 0.000063499 0.000085675 0.000040886 12 1 -0.000088674 0.000120207 0.000222511 13 1 0.000088994 -0.000130267 0.000039410 14 1 0.000002575 0.000057749 0.000189218 15 1 -0.000098241 -0.000100138 0.000072254 16 1 -0.000031511 -0.000111314 -0.000172241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683851 RMS 0.000237077 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 = 0.28879 NET REACTION COORDINATE UP TO THIS POINT = 11.91080 # 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 -2.062752 -1.034191 -0.205601 2 6 0 -1.396693 -0.103062 0.442389 3 6 0 -0.793903 1.125990 -0.195623 4 6 0 0.781716 1.101070 -0.269057 5 6 0 1.415960 -0.066678 0.448523 6 6 0 2.056601 -1.044443 -0.155339 7 1 0 -2.468627 -1.891787 0.296379 8 1 0 -1.253195 -0.198801 1.504449 9 1 0 1.323227 -0.074128 1.520455 10 1 0 2.166840 -1.073598 -1.223835 11 1 0 2.493351 -1.859050 0.390442 12 1 0 -2.226366 -0.981289 -1.266660 13 1 0 -1.107312 2.001167 0.364243 14 1 0 -1.185028 1.233212 -1.200388 15 1 0 1.079956 1.071482 -1.310223 16 1 0 1.166098 2.026562 0.147725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315495 0.000000 3 C 2.505286 1.510293 0.000000 4 C 3.557298 2.588737 1.577526 0.000000 5 C 3.669523 2.812895 2.592464 1.510239 0.000000 6 C 4.119673 3.628873 3.582984 2.498298 1.315711 7 H 1.073401 2.090430 3.486222 4.454396 4.294669 8 H 2.068219 1.075978 2.203693 2.995973 2.873469 9 H 3.919929 2.925923 2.977825 2.208320 1.075961 10 H 4.350610 4.051792 3.829021 2.749428 2.091528 11 H 4.668377 4.268330 4.478836 3.482377 2.092067 12 H 1.074902 2.092962 2.764000 3.792096 4.128547 13 H 3.232798 2.125471 1.085177 2.186245 3.263431 14 H 2.626997 2.128179 1.083526 2.180120 3.342717 15 H 3.940897 3.253459 2.180975 1.083443 2.121672 16 H 4.463017 3.345149 2.184152 1.085353 2.129451 6 7 8 9 10 6 C 0.000000 7 H 4.625984 0.000000 8 H 3.797994 2.408923 0.000000 9 H 2.070660 4.379543 2.579486 0.000000 10 H 1.074563 4.946518 4.461552 3.040025 0.000000 11 H 1.073412 4.962978 4.246652 2.414968 1.824674 12 H 4.425249 1.825044 3.039472 4.603320 4.394385 13 H 4.422222 4.124666 2.482178 3.398704 4.764057 14 H 4.097316 3.695071 3.061282 3.924725 4.069022 15 H 2.600910 4.894341 3.870348 3.063387 2.406273 16 H 3.211840 5.346661 3.556110 2.514353 3.534636 11 12 13 14 15 11 H 0.000000 12 H 5.078601 0.000000 13 H 5.278895 3.578710 0.000000 14 H 5.061946 2.448017 1.744668 0.000000 15 H 3.671235 3.891984 2.907282 2.273406 0.000000 16 H 4.113210 4.749365 2.283838 2.823935 1.745053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3650537 2.3744690 1.8642442 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 219.6970603581 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) = -231.682990033 A.U. after 10 cycles Convg = 0.8675D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.13D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 1.05D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648297 0.000522582 -0.000371637 2 6 -0.000023100 -0.000553819 -0.000117885 3 6 -0.000097731 0.000207965 0.000569778 4 6 -0.000095232 -0.000270478 -0.000770047 5 6 0.000305622 0.000219979 -0.000028439 6 6 0.000585832 0.000166291 0.000520550 7 1 -0.000042579 0.000019413 -0.000090720 8 1 0.000035764 -0.000123344 -0.000254380 9 1 0.000030353 0.000079832 -0.000032015 10 1 0.000041015 -0.000035654 0.000065719 11 1 0.000055236 0.000103988 0.000044404 12 1 -0.000089760 0.000128154 0.000222886 13 1 0.000146188 -0.000217982 0.000033041 14 1 0.000022550 0.000082734 0.000318047 15 1 -0.000158469 -0.000137519 0.000155924 16 1 -0.000067391 -0.000192143 -0.000265228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770047 RMS 0.000271783 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 = 0.28917 NET REACTION COORDINATE UP TO THIS POINT = 12.19997 # 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 -2.075293 -1.027396 -0.213259 2 6 0 -1.394677 -0.111023 0.440457 3 6 0 -0.794758 1.127243 -0.182395 4 6 0 0.778515 1.093096 -0.282755 5 6 0 1.421297 -0.061339 0.448758 6 6 0 2.066200 -1.042152 -0.145727 7 1 0 -2.477839 -1.891417 0.280374 8 1 0 -1.236156 -0.226593 1.498336 9 1 0 1.332891 -0.055478 1.521154 10 1 0 2.172290 -1.083317 -1.214279 11 1 0 2.510867 -1.847115 0.407931 12 1 0 -2.255068 -0.955498 -1.270566 13 1 0 -1.092773 1.991868 0.402020 14 1 0 -1.201631 1.259541 -1.178027 15 1 0 1.058610 1.038430 -1.328062 16 1 0 1.173514 2.026420 0.106239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315417 0.000000 3 C 2.506630 1.510347 0.000000 4 C 3.556056 2.587605 1.576840 0.000000 5 C 3.687502 2.816424 2.592678 1.510298 0.000000 6 C 4.142070 3.631567 3.590640 2.497237 1.315791 7 H 1.073428 2.090136 3.487008 4.452894 4.310545 8 H 2.067605 1.075915 2.202853 2.995458 2.861989 9 H 3.945697 2.934385 2.971160 2.209218 1.076049 10 H 4.364302 4.050525 3.841188 2.747202 2.091440 11 H 4.700072 4.274148 4.485804 3.481800 2.092325 12 H 1.074889 2.093086 2.766664 3.791455 4.155870 13 H 3.234172 2.124799 1.085325 2.185961 3.246289 14 H 2.631376 2.129600 1.083665 2.179493 3.357216 15 H 3.915581 3.235354 2.180690 1.083562 2.120878 16 H 4.470192 3.357970 2.183099 1.085557 2.130130 6 7 8 9 10 6 C 0.000000 7 H 4.642317 0.000000 8 H 3.778047 2.407663 0.000000 9 H 2.071173 4.408159 2.574841 0.000000 10 H 1.074594 4.950829 4.439568 3.040335 0.000000 11 H 1.073421 4.990533 4.225548 2.415958 1.824716 12 H 4.466109 1.825099 3.039128 4.634348 4.429560 13 H 4.414115 4.124694 2.478717 3.365699 4.767580 14 H 4.128214 3.699212 3.061487 3.929204 4.107753 15 H 2.596531 4.865957 3.854187 3.064293 2.398966 16 H 3.205699 5.358371 3.580574 2.522237 3.523036 11 12 13 14 15 11 H 0.000000 12 H 5.130932 0.000000 13 H 5.265363 3.582657 0.000000 14 H 5.094037 2.454524 1.744907 0.000000 15 H 3.667301 3.867753 2.920732 2.275981 0.000000 16 H 4.108991 4.747904 2.285768 2.806912 1.745435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3936358 2.3588177 1.8578256 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 219.6069151977 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) = -231.683205643 A.U. after 10 cycles Convg = 0.9013D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.07D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 9.82D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648997 0.000516996 -0.000540331 2 6 0.000056962 -0.000600376 -0.000123461 3 6 -0.000112499 0.000316248 0.000799230 4 6 -0.000152421 -0.000320095 -0.001011529 5 6 0.000368796 0.000387691 -0.000005715 6 6 0.000520940 0.000101429 0.000641247 7 1 -0.000028566 0.000023211 -0.000126779 8 1 0.000052391 -0.000141856 -0.000255881 9 1 0.000055985 0.000123365 -0.000067184 10 1 0.000012530 -0.000066623 0.000110881 11 1 0.000054740 0.000118287 0.000053949 12 1 -0.000100010 0.000141144 0.000201131 13 1 0.000193315 -0.000282577 0.000043385 14 1 0.000030685 0.000109426 0.000417191 15 1 -0.000211130 -0.000176001 0.000210832 16 1 -0.000092721 -0.000250271 -0.000346966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011529 RMS 0.000325717 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 = 0.29004 NET REACTION COORDINATE UP TO THIS POINT = 12.49001 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085236 -1.021205 -0.221600 2 6 0 -1.392327 -0.118784 0.438442 3 6 0 -0.795303 1.128966 -0.168153 4 6 0 0.774765 1.085150 -0.296881 5 6 0 1.426744 -0.054953 0.448930 6 6 0 2.073020 -1.040782 -0.135887 7 1 0 -2.483943 -1.892201 0.262848 8 1 0 -1.220034 -0.254126 1.491746 9 1 0 1.345070 -0.033618 1.521757 10 1 0 2.172319 -1.096179 -1.204477 11 1 0 2.525722 -1.835591 0.425873 12 1 0 -2.279706 -0.930474 -1.274834 13 1 0 -1.076465 1.981877 0.441460 14 1 0 -1.218215 1.287489 -1.153316 15 1 0 1.035264 1.004036 -1.345607 16 1 0 1.180182 2.026075 0.062371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315349 0.000000 3 C 2.507991 1.510389 0.000000 4 C 3.552746 2.585816 1.575946 0.000000 5 C 3.703681 2.819813 2.592286 1.510346 0.000000 6 C 4.159186 3.631607 3.596682 2.496191 1.315881 7 H 1.073448 2.089849 3.487795 4.449392 4.324763 8 H 2.067012 1.075849 2.201954 2.995341 2.851766 9 H 3.972609 2.945194 2.964556 2.210052 1.076143 10 H 4.370177 4.044896 3.851236 2.745010 2.091360 11 H 4.726879 4.277698 4.491177 3.481228 2.092595 12 H 1.074873 2.093226 2.769384 3.787998 4.180391 13 H 3.236629 2.124277 1.085420 2.185479 3.227195 14 H 2.636264 2.131106 1.083758 2.178622 3.371224 15 H 3.886195 3.215082 2.180133 1.083635 2.120160 16 H 4.475434 3.370408 2.181854 1.085709 2.130938 6 7 8 9 10 6 C 0.000000 7 H 4.652936 0.000000 8 H 3.756624 2.406438 0.000000 9 H 2.071732 4.438527 2.574740 0.000000 10 H 1.074622 4.946460 4.414377 3.040678 0.000000 11 H 1.073422 5.012636 4.203309 2.417024 1.824737 12 H 4.500621 1.825129 3.038801 4.665220 4.455663 13 H 4.403300 4.125697 2.474555 3.330630 4.768452 14 H 4.157912 3.703784 3.061525 3.933417 4.144902 15 H 2.592613 4.833232 3.836654 3.065042 2.392429 16 H 3.200324 5.368323 3.606032 2.529689 3.512507 11 12 13 14 15 11 H 0.000000 12 H 5.177237 0.000000 13 H 5.248719 3.588208 0.000000 14 H 5.124893 2.461887 1.745158 0.000000 15 H 3.663754 3.838797 2.934140 2.279361 0.000000 16 H 4.105493 4.743430 2.288694 2.788497 1.745843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4174689 2.3469783 1.8533592 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 219.5515010815 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) = -231.683472193 A.U. after 10 cycles Convg = 0.7262D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 3.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 9.46D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663936 0.000544166 -0.000697457 2 6 0.000121944 -0.000666567 -0.000140898 3 6 -0.000108483 0.000382815 0.001041092 4 6 -0.000228713 -0.000407118 -0.001236308 5 6 0.000449217 0.000538194 -0.000000916 6 6 0.000468546 0.000066666 0.000772484 7 1 -0.000019028 0.000025461 -0.000158380 8 1 0.000068182 -0.000164483 -0.000252104 9 1 0.000083387 0.000163337 -0.000098986 10 1 -0.000014888 -0.000093798 0.000154790 11 1 0.000058861 0.000130640 0.000068518 12 1 -0.000112249 0.000158949 0.000176693 13 1 0.000227306 -0.000319713 0.000068677 14 1 0.000027887 0.000135450 0.000481209 15 1 -0.000251751 -0.000212234 0.000232383 16 1 -0.000106284 -0.000281764 -0.000410795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236308 RMS 0.000385316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 12.78045 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093591 -1.015308 -0.230287 2 6 0 -1.389858 -0.126313 0.436379 3 6 0 -0.795491 1.130772 -0.153406 4 6 0 0.770549 1.077180 -0.311040 5 6 0 1.432291 -0.047897 0.448938 6 6 0 2.078155 -1.039911 -0.125981 7 1 0 -2.488294 -1.893489 0.244403 8 1 0 -1.204740 -0.281204 1.484741 9 1 0 1.358860 -0.009773 1.521989 10 1 0 2.169016 -1.110931 -1.194416 11 1 0 2.538987 -1.824202 0.443892 12 1 0 -2.301642 -0.905994 -1.279143 13 1 0 -1.058824 1.971182 0.481143 14 1 0 -1.234203 1.315781 -1.127053 15 1 0 1.010632 0.969158 -1.362260 16 1 0 1.185742 2.025193 0.017480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315293 0.000000 3 C 2.509309 1.510425 0.000000 4 C 3.548003 2.583484 1.574866 0.000000 5 C 3.718746 2.823266 2.591350 1.510387 0.000000 6 C 4.173123 3.630156 3.601453 2.495227 1.315966 7 H 1.073464 2.089575 3.488551 4.444485 4.338091 8 H 2.066467 1.075789 2.201065 2.995297 2.842755 9 H 4.000124 2.957632 2.957875 2.210786 1.076235 10 H 4.371328 4.036651 3.859694 2.742972 2.091272 11 H 4.750748 4.280036 4.495262 3.480706 2.092860 12 H 1.074864 2.093386 2.772037 3.782665 4.202957 13 H 3.239752 2.123929 1.085489 2.184811 3.206769 14 H 2.641346 2.132647 1.083828 2.177576 3.384310 15 H 3.854305 3.193355 2.179341 1.083685 2.119584 16 H 4.478846 3.382037 2.180476 1.085836 2.131817 6 7 8 9 10 6 C 0.000000 7 H 4.660283 0.000000 8 H 3.734631 2.405288 0.000000 9 H 2.072287 4.470034 2.578199 0.000000 10 H 1.074641 4.936915 4.387319 3.041012 0.000000 11 H 1.073421 5.031714 4.180874 2.418086 1.824743 12 H 4.531041 1.825151 3.038521 4.695618 4.476154 13 H 4.390435 4.127361 2.470170 3.294350 4.767166 14 H 4.186066 3.708511 3.061486 3.936813 4.180355 15 H 2.589276 4.797770 3.817944 3.065691 2.386797 16 H 3.195598 5.376440 3.631354 2.536653 3.502970 11 12 13 14 15 11 H 0.000000 12 H 5.219544 0.000000 13 H 5.229777 3.594627 0.000000 14 H 5.154059 2.469584 1.745452 0.000000 15 H 3.660726 3.807133 2.947005 2.283583 0.000000 16 H 4.102553 4.736553 2.292592 2.769360 1.746298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4388015 2.3374233 1.8501585 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 219.5195607459 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) = -231.683791054 A.U. after 10 cycles Convg = 0.5176D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 9.23D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686351 0.000594340 -0.000840536 2 6 0.000171140 -0.000739301 -0.000163039 3 6 -0.000088410 0.000416067 0.001275647 4 6 -0.000317011 -0.000513341 -0.001434900 5 6 0.000535406 0.000678885 -0.000010624 6 6 0.000429604 0.000048000 0.000902438 7 1 -0.000013305 0.000027050 -0.000186670 8 1 0.000081249 -0.000187814 -0.000250757 9 1 0.000109854 0.000200315 -0.000124421 10 1 -0.000039291 -0.000118363 0.000191729 11 1 0.000064928 0.000143125 0.000084282 12 1 -0.000123639 0.000179076 0.000157424 13 1 0.000253527 -0.000341813 0.000098248 14 1 0.000021395 0.000157777 0.000524960 15 1 -0.000283966 -0.000244664 0.000237248 16 1 -0.000115130 -0.000299340 -0.000461027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434900 RMS 0.000444448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 13.07101 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.100986 -1.009490 -0.239164 2 6 0 -1.387381 -0.133644 0.434288 3 6 0 -0.795317 1.132443 -0.138400 4 6 0 0.765915 1.069136 -0.325065 5 6 0 1.437962 -0.040360 0.448723 6 6 0 2.082262 -1.039296 -0.116052 7 1 0 -2.491707 -1.894909 0.225295 8 1 0 -1.190149 -0.307870 1.477339 9 1 0 1.373811 0.015452 1.521688 10 1 0 2.163570 -1.126928 -1.184035 11 1 0 2.551340 -1.812736 0.461866 12 1 0 -2.321768 -0.881780 -1.283324 13 1 0 -1.040107 1.959769 0.520406 14 1 0 -1.249366 1.343770 -1.099649 15 1 0 0.985091 0.934190 -1.377782 16 1 0 1.190045 2.023613 -0.027780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315248 0.000000 3 C 2.510538 1.510459 0.000000 4 C 3.542201 2.580694 1.573626 0.000000 5 C 3.733170 2.826920 2.589926 1.510423 0.000000 6 C 4.185166 3.627879 3.605193 2.494382 1.316042 7 H 1.073476 2.089323 3.489251 4.438532 4.351043 8 H 2.065981 1.075737 2.200228 2.995161 2.834886 9 H 4.028066 2.971338 2.951047 2.211398 1.076329 10 H 4.369555 4.026765 3.866926 2.741160 2.091180 11 H 4.772922 4.281779 4.498279 3.480257 2.093107 12 H 1.074861 2.093557 2.774527 3.775993 4.224163 13 H 3.243287 2.123769 1.085549 2.183979 3.185354 14 H 2.646417 2.134189 1.083890 2.176410 3.396322 15 H 3.820761 3.170566 2.178354 1.083725 2.119189 16 H 4.480546 3.392697 2.179010 1.085952 2.132723 6 7 8 9 10 6 C 0.000000 7 H 4.665810 0.000000 8 H 3.712486 2.404239 0.000000 9 H 2.072822 4.502482 2.584645 0.000000 10 H 1.074653 4.924186 4.359036 3.041330 0.000000 11 H 1.073421 5.049261 4.158671 2.419105 1.824744 12 H 4.558818 1.825169 3.038289 4.725508 4.493130 13 H 4.375918 4.129501 2.465850 3.257289 4.764070 14 H 4.212625 3.713210 3.061419 3.939148 4.214213 15 H 2.586579 4.760439 3.798170 3.066285 2.382132 16 H 3.191435 5.382766 3.656025 2.543095 3.494365 11 12 13 14 15 11 H 0.000000 12 H 5.259235 0.000000 13 H 5.209003 3.601458 0.000000 14 H 5.181430 2.477268 1.745801 0.000000 15 H 3.658283 3.773856 2.959114 2.288648 0.000000 16 H 4.100055 4.727636 2.297425 2.749876 1.746813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4590633 2.3292251 1.8477948 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 219.5039660013 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) = -231.684159241 A.U. after 10 cycles Convg = 0.6162D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 8.99D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713985 0.000658312 -0.000967263 2 6 0.000206199 -0.000809236 -0.000185148 3 6 -0.000055980 0.000421948 0.001489160 4 6 -0.000410660 -0.000624895 -0.001601157 5 6 0.000621749 0.000810297 -0.000032184 6 6 0.000402679 0.000039515 0.001023043 7 1 -0.000010568 0.000029243 -0.000212296 8 1 0.000091213 -0.000209481 -0.000252637 9 1 0.000134499 0.000234025 -0.000146440 10 1 -0.000060409 -0.000140316 0.000223560 11 1 0.000071623 0.000156109 0.000098825 12 1 -0.000133286 0.000199439 0.000143956 13 1 0.000274975 -0.000356581 0.000125469 14 1 0.000015310 0.000174628 0.000557116 15 1 -0.000309970 -0.000272179 0.000236290 16 1 -0.000123390 -0.000310826 -0.000500292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601157 RMS 0.000499614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 13.36163 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107807 -1.003614 -0.248151 2 6 0 -1.384957 -0.140816 0.432184 3 6 0 -0.794791 1.133848 -0.123264 4 6 0 0.760903 1.060984 -0.338875 5 6 0 1.443785 -0.032446 0.448243 6 6 0 2.085733 -1.038797 -0.106104 7 1 0 -2.494681 -1.896240 0.205635 8 1 0 -1.176163 -0.334209 1.469542 9 1 0 1.389693 0.041750 1.520745 10 1 0 2.156665 -1.143825 -1.173265 11 1 0 2.563199 -1.801048 0.479757 12 1 0 -2.340645 -0.857608 -1.287286 13 1 0 -1.020490 1.947637 0.558900 14 1 0 -1.263615 1.371089 -1.071350 15 1 0 0.958880 0.899344 -1.392069 16 1 0 1.193036 2.021260 -0.073042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315214 0.000000 3 C 2.511643 1.510492 0.000000 4 C 3.535575 2.577512 1.572254 0.000000 5 C 3.747258 2.830862 2.588066 1.510454 0.000000 6 C 4.196093 3.625164 3.608061 2.493679 1.316109 7 H 1.073488 2.089097 3.489876 4.431760 4.363955 8 H 2.065559 1.075689 2.199470 2.994855 2.828116 9 H 4.056388 2.986131 2.944047 2.211877 1.076424 10 H 4.365916 4.015791 3.873163 2.739624 2.091089 11 H 4.794168 4.283289 4.500372 3.479893 2.093331 12 H 1.074864 2.093730 2.776780 3.768299 4.244392 13 H 3.247071 2.123801 1.085607 2.183006 3.163167 14 H 2.651326 2.135695 1.083949 2.175169 3.407211 15 H 3.786076 3.146968 2.177205 1.083763 2.118989 16 H 4.480635 3.402334 2.177494 1.086065 2.133617 6 7 8 9 10 6 C 0.000000 7 H 4.670395 0.000000 8 H 3.690402 2.403309 0.000000 9 H 2.073328 4.535822 2.593759 0.000000 10 H 1.074661 4.909431 4.329856 3.041631 0.000000 11 H 1.073421 5.066197 4.136921 2.420057 1.824745 12 H 4.584849 1.825185 3.038102 4.754924 4.507851 13 H 4.360005 4.132001 2.461773 3.219711 4.759396 14 H 4.237615 3.717748 3.061343 3.940322 4.246586 15 H 2.584549 4.721762 3.777417 3.066847 2.378466 16 H 3.187782 5.387368 3.679797 2.548978 3.486665 11 12 13 14 15 11 H 0.000000 12 H 5.297188 0.000000 13 H 5.186688 3.608408 0.000000 14 H 5.207004 2.484695 1.746205 0.000000 15 H 3.656459 3.739616 2.970372 2.294535 0.000000 16 H 4.097923 4.716903 2.303144 2.730289 1.747386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4791569 2.3218211 1.8459993 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 219.5002480346 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) = -231.684571401 A.U. after 10 cycles Convg = 0.7782D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 2.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 8.74D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745356 0.000729841 -0.001075128 2 6 0.000228424 -0.000871749 -0.000204684 3 6 -0.000014917 0.000404107 0.001672822 4 6 -0.000503822 -0.000732793 -0.001730933 5 6 0.000705112 0.000930237 -0.000063696 6 6 0.000385841 0.000038599 0.001129385 7 1 -0.000010294 0.000032684 -0.000235226 8 1 0.000098037 -0.000228143 -0.000256734 9 1 0.000156932 0.000263846 -0.000167287 10 1 -0.000078297 -0.000159310 0.000252139 11 1 0.000078255 0.000169248 0.000110921 12 1 -0.000140852 0.000218672 0.000135296 13 1 0.000292383 -0.000367135 0.000147188 14 1 0.000011271 0.000185129 0.000580901 15 1 -0.000330199 -0.000293858 0.000234264 16 1 -0.000132519 -0.000319376 -0.000529226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730933 RMS 0.000548436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 13.65226 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114306 -0.997583 -0.257204 2 6 0 -1.382624 -0.147871 0.430078 3 6 0 -0.793931 1.134901 -0.108080 4 6 0 0.755548 1.052708 -0.352419 5 6 0 1.449785 -0.024211 0.447468 6 6 0 2.088814 -1.038328 -0.096130 7 1 0 -2.497545 -1.897338 0.185477 8 1 0 -1.162719 -0.360305 1.461352 9 1 0 1.406392 0.068948 1.519074 10 1 0 2.148716 -1.161430 -1.162041 11 1 0 2.574834 -1.789037 0.497552 12 1 0 -2.358631 -0.833308 -1.290968 13 1 0 -1.000123 1.934797 0.596419 14 1 0 -1.276922 1.397502 -1.042334 15 1 0 0.932184 0.864764 -1.405081 16 1 0 1.194700 2.018109 -0.118058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315190 0.000000 3 C 2.512592 1.510523 0.000000 4 C 3.528289 2.573999 1.570777 0.000000 5 C 3.761218 2.835161 2.585814 1.510476 0.000000 6 C 4.206403 3.622249 3.610165 2.493134 1.316165 7 H 1.073498 2.088902 3.490409 4.424332 4.377061 8 H 2.065206 1.075645 2.198810 2.994348 2.822427 9 H 4.085091 3.001922 2.936888 2.212209 1.076524 10 H 4.361071 4.004062 3.878549 2.738396 2.091002 11 H 4.814987 4.284794 4.501643 3.479623 2.093527 12 H 1.074872 2.093899 2.778733 3.759793 4.263898 13 H 3.250988 2.124024 1.085664 2.181915 3.140374 14 H 2.655950 2.137135 1.084006 2.173890 3.416973 15 H 3.750608 3.122751 2.175927 1.083799 2.118991 16 H 4.479205 3.410941 2.175961 1.086176 2.134469 6 7 8 9 10 6 C 0.000000 7 H 4.674600 0.000000 8 H 3.668505 2.402517 0.000000 9 H 2.073800 4.570064 2.605363 0.000000 10 H 1.074667 4.893374 4.299953 3.041916 0.000000 11 H 1.073423 5.083125 4.115761 2.420924 1.824751 12 H 4.609711 1.825198 3.037961 4.783911 4.521113 13 H 4.342883 4.134779 2.458056 3.181823 4.753313 14 H 4.261074 3.722017 3.061269 3.940310 4.277553 15 H 2.583196 4.682107 3.755775 3.067389 2.375811 16 H 3.184608 5.390318 3.702541 2.554260 3.479873 11 12 13 14 15 11 H 0.000000 12 H 5.333976 0.000000 13 H 5.163045 3.615270 0.000000 14 H 5.230804 2.491671 1.746658 0.000000 15 H 3.655266 3.704853 2.980735 2.301206 0.000000 16 H 4.096109 4.704514 2.309689 2.710785 1.748012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4996832 2.3148486 1.8445900 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 219.5053383514 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) = -231.685020739 A.U. after 10 cycles Convg = 0.8778D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 8.50D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779235 0.000804337 -0.001161903 2 6 0.000238813 -0.000924837 -0.000220350 3 6 0.000031086 0.000365603 0.001820916 4 6 -0.000591204 -0.000830816 -0.001821823 5 6 0.000783392 0.001036015 -0.000103156 6 6 0.000377235 0.000043635 0.001218318 7 1 -0.000012151 0.000037573 -0.000255136 8 1 0.000101763 -0.000243064 -0.000262007 9 1 0.000176871 0.000289094 -0.000188156 10 1 -0.000093011 -0.000174945 0.000278521 11 1 0.000084377 0.000182029 0.000119901 12 1 -0.000146185 0.000235848 0.000130504 13 1 0.000305525 -0.000374479 0.000162070 14 1 0.000009730 0.000188989 0.000597176 15 1 -0.000344339 -0.000309044 0.000232881 16 1 -0.000142666 -0.000325939 -0.000547756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821823 RMS 0.000589282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.94290 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120660 -0.991331 -0.266292 2 6 0 -1.380409 -0.154847 0.427980 3 6 0 -0.792758 1.135540 -0.092908 4 6 0 0.749887 1.044307 -0.365662 5 6 0 1.455989 -0.015692 0.446372 6 6 0 2.091667 -1.037835 -0.086121 7 1 0 -2.500537 -1.898098 0.164850 8 1 0 -1.149773 -0.386230 1.452768 9 1 0 1.423854 0.096945 1.516607 10 1 0 2.139987 -1.179627 -1.150301 11 1 0 2.586429 -1.776631 0.515243 12 1 0 -2.375974 -0.808752 -1.294327 13 1 0 -0.979147 1.921265 0.632824 14 1 0 -1.289286 1.422838 -1.012750 15 1 0 0.905172 0.830565 -1.416803 16 1 0 1.195044 2.014166 -0.162632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315178 0.000000 3 C 2.513358 1.510549 0.000000 4 C 3.520474 2.570214 1.569227 0.000000 5 C 3.775206 2.839869 2.583220 1.510489 0.000000 6 C 4.216435 3.619293 3.611581 2.492756 1.316211 7 H 1.073507 2.088744 3.490832 4.416384 4.390536 8 H 2.064930 1.075602 2.198262 2.993632 2.817823 9 H 4.114202 3.018675 2.929606 2.212388 1.076626 10 H 4.355460 3.991783 3.883178 2.737502 2.090924 11 H 4.835719 4.286444 4.502166 3.479450 2.093692 12 H 1.074883 2.094059 2.780333 3.750634 4.282863 13 H 3.254947 2.124432 1.085721 2.180731 3.117123 14 H 2.660186 2.138480 1.084061 2.172610 3.425630 15 H 3.714652 3.098087 2.174552 1.083834 2.119191 16 H 4.476344 3.418538 2.174443 1.086284 2.135252 6 7 8 9 10 6 C 0.000000 7 H 4.678822 0.000000 8 H 3.646876 2.401883 0.000000 9 H 2.074232 4.605246 2.619369 0.000000 10 H 1.074671 4.876503 4.269422 3.042184 0.000000 11 H 1.073428 5.100466 4.095287 2.421694 1.824763 12 H 4.633795 1.825209 3.037864 4.812518 4.533452 13 H 4.324703 4.137773 2.454782 3.143824 4.745952 14 H 4.283036 3.725921 3.061203 3.939133 4.307163 15 H 2.582518 4.641776 3.733340 3.067918 2.374165 16 H 3.181902 5.391695 3.724189 2.558893 3.474007 11 12 13 14 15 11 H 0.000000 12 H 5.369988 0.000000 13 H 5.138248 3.621882 0.000000 14 H 5.252859 2.498033 1.747149 0.000000 15 H 3.654708 3.669916 2.990193 2.308613 0.000000 16 H 4.094583 4.690605 2.317000 2.691518 1.748680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5210690 2.3080563 1.8434311 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 219.5168761405 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) = -231.685499549 A.U. after 10 cycles Convg = 0.9322D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 2.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 8.32D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814618 0.000877945 -0.001225838 2 6 0.000238295 -0.000967854 -0.000231753 3 6 0.000078583 0.000309558 0.001929858 4 6 -0.000668048 -0.000914337 -0.001872949 5 6 0.000854991 0.001125219 -0.000148240 6 6 0.000375132 0.000053280 0.001287729 7 1 -0.000015876 0.000043898 -0.000271622 8 1 0.000102495 -0.000253845 -0.000267655 9 1 0.000194064 0.000309147 -0.000209525 10 1 -0.000104592 -0.000186832 0.000303227 11 1 0.000089630 0.000193937 0.000125369 12 1 -0.000149237 0.000250268 0.000128920 13 1 0.000313918 -0.000378786 0.000169778 14 1 0.000010602 0.000186355 0.000605982 15 1 -0.000351929 -0.000317405 0.000232492 16 1 -0.000153408 -0.000330548 -0.000555774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929858 RMS 0.000621078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 14.23354 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127005 -0.984808 -0.275391 2 6 0 -1.378332 -0.161782 0.425896 3 6 0 -0.791298 1.135715 -0.077797 4 6 0 0.743963 1.035786 -0.378572 5 6 0 1.462423 -0.006912 0.444939 6 6 0 2.094405 -1.037281 -0.076068 7 1 0 -2.503847 -1.898440 0.143777 8 1 0 -1.137299 -0.412047 1.443784 9 1 0 1.442065 0.125677 1.513281 10 1 0 2.130648 -1.198341 -1.137988 11 1 0 2.598112 -1.763777 0.532818 12 1 0 -2.392858 -0.783839 -1.297321 13 1 0 -0.957703 1.907067 0.668017 14 1 0 -1.300721 1.446964 -0.982737 15 1 0 0.878011 0.796849 -1.427241 16 1 0 1.194094 2.009464 -0.206592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315175 0.000000 3 C 2.513916 1.510567 0.000000 4 C 3.512250 2.566218 1.567634 0.000000 5 C 3.789347 2.845038 2.580331 1.510488 0.000000 6 C 4.226439 3.616403 3.612367 2.492551 1.316248 7 H 1.073515 2.088625 3.491134 4.408038 4.404529 8 H 2.064736 1.075559 2.197839 2.992716 2.814317 9 H 4.143764 3.036393 2.922262 2.212409 1.076731 10 H 4.349400 3.979087 3.887106 2.736957 2.090857 11 H 4.856617 4.288349 4.502000 3.479376 2.093821 12 H 1.074899 2.094205 2.781532 3.740960 4.301428 13 H 3.258869 2.125014 1.085778 2.179483 3.093556 14 H 2.663944 2.139704 1.084114 2.171363 3.433217 15 H 3.678475 3.073138 2.173113 1.083866 2.119582 16 H 4.472146 3.425160 2.172971 1.086390 2.135946 6 7 8 9 10 6 C 0.000000 7 H 4.683358 0.000000 8 H 3.625573 2.401424 0.000000 9 H 2.074620 4.641423 2.635734 0.000000 10 H 1.074676 4.859177 4.238312 3.042433 0.000000 11 H 1.073434 5.118542 4.075578 2.422352 1.824783 12 H 4.657384 1.825217 3.037814 4.840799 4.545251 13 H 4.305602 4.140926 2.452011 3.105915 4.737417 14 H 4.303534 3.729380 3.061149 3.936849 4.335440 15 H 2.582502 4.601048 3.710214 3.068436 2.373511 16 H 3.179662 5.391589 3.744709 2.562831 3.469098 11 12 13 14 15 11 H 0.000000 12 H 5.405504 0.000000 13 H 5.112455 3.628112 0.000000 14 H 5.273203 2.503639 1.747668 0.000000 15 H 3.654776 3.635112 2.998755 2.316702 0.000000 16 H 4.093329 4.675302 2.325006 2.672622 1.749379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5436388 2.3012555 1.8424117 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 219.5328509302 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) = -231.685999607 A.U. after 10 cycles Convg = 0.9594D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 1.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.10D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850679 0.000947207 -0.001265722 2 6 0.000227875 -0.001000875 -0.000239221 3 6 0.000124489 0.000239384 0.001997801 4 6 -0.000730221 -0.000979868 -0.001884809 5 6 0.000918665 0.001195969 -0.000196272 6 6 0.000377855 0.000066324 0.001336292 7 1 -0.000021221 0.000051497 -0.000284271 8 1 0.000100403 -0.000260301 -0.000273116 9 1 0.000208289 0.000323481 -0.000231458 10 1 -0.000113079 -0.000194621 0.000326446 11 1 0.000093715 0.000204474 0.000127111 12 1 -0.000150061 0.000261371 0.000130062 13 1 0.000317125 -0.000379958 0.000170573 14 1 0.000013554 0.000177730 0.000607180 15 1 -0.000352624 -0.000318932 0.000232814 16 1 -0.000164085 -0.000332882 -0.000553409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997801 RMS 0.000643198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 14.52418 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29068 3 -0.00423 0.58126 4 -0.00885 0.87185 5 -0.01441 1.16242 6 -0.02044 1.45299 7 -0.02657 1.74356 8 -0.03256 2.03413 9 -0.03820 2.32469 10 -0.04334 2.61522 11 -0.04789 2.90565 12 -0.05182 3.19596 13 -0.05519 3.48619 14 -0.05808 3.77649 15 -0.06060 4.06692 16 -0.06280 4.35747 17 -0.06473 4.64807 18 -0.06643 4.93870 19 -0.06792 5.22934 20 -0.06923 5.51999 21 -0.07039 5.81062 22 -0.07141 6.10125 23 -0.07231 6.39185 24 -0.07312 6.68244 25 -0.07384 6.97304 26 -0.07450 7.26364 27 -0.07511 7.55425 28 -0.07567 7.84489 29 -0.07619 8.13553 30 -0.07667 8.42619 31 -0.07712 8.71685 32 -0.07753 9.00751 33 -0.07791 9.29817 34 -0.07825 9.58882 35 -0.07857 9.87948 36 -0.07885 10.17012 37 -0.07910 10.46077 38 -0.07933 10.75140 39 -0.07953 11.04196 40 -0.07970 11.33231 41 -0.07986 11.62200 42 -0.08001 11.91080 43 -0.08019 12.19997 44 -0.08040 12.49001 45 -0.08067 12.78045 46 -0.08099 13.07101 47 -0.08136 13.36163 48 -0.08177 13.65226 49 -0.08222 13.94290 50 -0.08270 14.23354 51 -0.08320 14.52418 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127005 -0.984808 -0.275391 2 6 0 -1.378332 -0.161782 0.425896 3 6 0 -0.791298 1.135715 -0.077797 4 6 0 0.743963 1.035786 -0.378572 5 6 0 1.462423 -0.006912 0.444939 6 6 0 2.094405 -1.037281 -0.076068 7 1 0 -2.503847 -1.898440 0.143777 8 1 0 -1.137299 -0.412047 1.443784 9 1 0 1.442065 0.125677 1.513281 10 1 0 2.130648 -1.198341 -1.137988 11 1 0 2.598112 -1.763777 0.532818 12 1 0 -2.392858 -0.783839 -1.297321 13 1 0 -0.957703 1.907067 0.668017 14 1 0 -1.300721 1.446964 -0.982737 15 1 0 0.878011 0.796849 -1.427241 16 1 0 1.194094 2.009464 -0.206592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315175 0.000000 3 C 2.513916 1.510567 0.000000 4 C 3.512250 2.566218 1.567634 0.000000 5 C 3.789347 2.845038 2.580331 1.510488 0.000000 6 C 4.226439 3.616403 3.612367 2.492551 1.316248 7 H 1.073515 2.088625 3.491134 4.408038 4.404529 8 H 2.064736 1.075559 2.197839 2.992716 2.814317 9 H 4.143764 3.036393 2.922262 2.212409 1.076731 10 H 4.349400 3.979087 3.887106 2.736957 2.090857 11 H 4.856617 4.288349 4.502000 3.479376 2.093821 12 H 1.074899 2.094205 2.781532 3.740960 4.301428 13 H 3.258869 2.125014 1.085778 2.179483 3.093556 14 H 2.663944 2.139704 1.084114 2.171363 3.433217 15 H 3.678475 3.073138 2.173113 1.083866 2.119582 16 H 4.472146 3.425160 2.172971 1.086390 2.135946 6 7 8 9 10 6 C 0.000000 7 H 4.683358 0.000000 8 H 3.625573 2.401424 0.000000 9 H 2.074620 4.641423 2.635734 0.000000 10 H 1.074676 4.859177 4.238312 3.042433 0.000000 11 H 1.073434 5.118542 4.075578 2.422352 1.824783 12 H 4.657384 1.825217 3.037814 4.840799 4.545251 13 H 4.305602 4.140926 2.452011 3.105915 4.737417 14 H 4.303534 3.729380 3.061149 3.936849 4.335440 15 H 2.582502 4.601048 3.710214 3.068436 2.373511 16 H 3.179662 5.391589 3.744709 2.562831 3.469098 11 12 13 14 15 11 H 0.000000 12 H 5.405504 0.000000 13 H 5.112455 3.628112 0.000000 14 H 5.273203 2.503639 1.747668 0.000000 15 H 3.654776 3.635112 2.998755 2.316702 0.000000 16 H 4.093329 4.675302 2.325006 2.672622 1.749379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5436388 2.3012555 1.8424117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17081 -11.16893 -11.16867 -11.16834 -11.15525 Alpha occ. eigenvalues -- -11.15307 -1.09663 -1.04722 -0.97451 -0.86656 Alpha occ. eigenvalues -- -0.77278 -0.73500 -0.65890 -0.62584 -0.60693 Alpha occ. eigenvalues -- -0.58475 -0.55958 -0.52449 -0.49495 -0.48048 Alpha occ. eigenvalues -- -0.45796 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18220 0.20531 0.27616 0.28322 0.31244 Alpha virt. eigenvalues -- 0.31912 0.32823 0.33867 0.36006 0.37676 Alpha virt. eigenvalues -- 0.40282 0.41940 0.45514 0.47548 0.56126 Alpha virt. eigenvalues -- 0.59553 0.61950 0.84025 0.92746 0.93384 Alpha virt. eigenvalues -- 0.95343 0.96852 1.01535 1.02809 1.05401 Alpha virt. eigenvalues -- 1.09102 1.09794 1.10910 1.12272 1.13511 Alpha virt. eigenvalues -- 1.19248 1.19753 1.28386 1.30669 1.34486 Alpha virt. eigenvalues -- 1.34735 1.36335 1.38174 1.40518 1.41530 Alpha virt. eigenvalues -- 1.42877 1.45746 1.60135 1.65572 1.71894 Alpha virt. eigenvalues -- 1.75679 1.81675 1.96445 2.18943 2.25590 Alpha virt. eigenvalues -- 2.59072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193001 0.546275 -0.078559 0.001558 -0.000536 -0.000185 2 C 0.546275 5.268018 0.270316 -0.076489 -0.014451 0.000891 3 C -0.078559 0.270316 5.452121 0.232235 -0.071490 0.000652 4 C 0.001558 -0.076489 0.232235 5.438856 0.274435 -0.082136 5 C -0.000536 -0.014451 -0.071490 0.274435 5.279219 0.547958 6 C -0.000185 0.000891 0.000652 -0.082136 0.547958 5.185698 7 H 0.396800 -0.051140 0.002565 -0.000068 0.000005 0.000004 8 H -0.041931 0.400311 -0.040952 -0.000244 0.001394 0.000087 9 H -0.000009 -0.000283 0.000552 -0.039582 0.398651 -0.040355 10 H -0.000004 0.000037 0.000029 -0.001955 -0.054985 0.400352 11 H 0.000007 0.000030 -0.000072 0.002736 -0.051130 0.395498 12 H 0.399849 -0.054964 -0.001774 0.000006 0.000018 -0.000008 13 H 0.001818 -0.049117 0.387917 -0.045741 0.001530 -0.000017 14 H 0.000682 -0.047985 0.392432 -0.038531 0.003212 -0.000053 15 H 0.000425 0.001734 -0.040962 0.393811 -0.053039 0.001391 16 H -0.000038 0.003719 -0.045100 0.384926 -0.048911 0.000939 7 8 9 10 11 12 1 C 0.396800 -0.041931 -0.000009 -0.000004 0.000007 0.399849 2 C -0.051140 0.400311 -0.000283 0.000037 0.000030 -0.054964 3 C 0.002565 -0.040952 0.000552 0.000029 -0.000072 -0.001774 4 C -0.000068 -0.000244 -0.039582 -0.001955 0.002736 0.000006 5 C 0.000005 0.001394 0.398651 -0.054985 -0.051130 0.000018 6 C 0.000004 0.000087 -0.040355 0.400352 0.395498 -0.000008 7 H 0.467397 -0.002244 -0.000001 0.000000 0.000000 -0.021909 8 H -0.002244 0.459124 0.000537 0.000002 0.000001 0.002361 9 H -0.000001 0.000537 0.460722 0.002287 -0.001969 0.000001 10 H 0.000000 0.000002 0.002287 0.468347 -0.021713 0.000000 11 H 0.000000 0.000001 -0.001969 -0.021713 0.468549 0.000000 12 H -0.021909 0.002361 0.000001 0.000000 0.000000 0.473355 13 H -0.000063 -0.001212 0.000417 0.000000 0.000001 0.000036 14 H 0.000036 0.002186 -0.000016 -0.000003 0.000001 0.002105 15 H -0.000001 -0.000001 0.002260 0.002564 0.000087 0.000013 16 H 0.000000 -0.000010 -0.000449 0.000082 -0.000065 -0.000001 13 14 15 16 1 C 0.001818 0.000682 0.000425 -0.000038 2 C -0.049117 -0.047985 0.001734 0.003719 3 C 0.387917 0.392432 -0.040962 -0.045100 4 C -0.045741 -0.038531 0.393811 0.384926 5 C 0.001530 0.003212 -0.053039 -0.048911 6 C -0.000017 -0.000053 0.001391 0.000939 7 H -0.000063 0.000036 -0.000001 0.000000 8 H -0.001212 0.002186 -0.000001 -0.000010 9 H 0.000417 -0.000016 0.002260 -0.000449 10 H 0.000000 -0.000003 0.002564 0.000082 11 H 0.000001 0.000001 0.000087 -0.000065 12 H 0.000036 0.002105 0.000013 -0.000001 13 H 0.511298 -0.023791 0.002661 -0.003058 14 H -0.023791 0.490036 -0.003916 0.000737 15 H 0.002661 -0.003916 0.496217 -0.023435 16 H -0.003058 0.000737 -0.023435 0.509024 Mulliken atomic charges: 1 1 C -0.419152 2 C -0.196901 3 C -0.459911 4 C -0.443817 5 C -0.211881 6 C -0.410715 7 H 0.208619 8 H 0.220591 9 H 0.217236 10 H 0.204960 11 H 0.208039 12 H 0.200913 13 H 0.217320 14 H 0.222867 15 H 0.220192 16 H 0.221641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009621 2 C 0.023691 3 C -0.019724 4 C -0.001984 5 C 0.005355 6 C 0.002284 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131761 2 C 0.015427 3 C 0.103985 4 C 0.100067 5 C 0.009510 6 C -0.129962 7 H 0.031487 8 H 0.015350 9 H 0.017301 10 H 0.036495 11 H 0.032932 12 H 0.033341 13 H -0.033078 14 H -0.032797 15 H -0.025906 16 H -0.042391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066932 2 C 0.030777 3 C 0.038110 4 C 0.031771 5 C 0.026811 6 C -0.060536 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 718.7032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0718 Y= 0.3298 Z= 0.0533 Tot= 0.3417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8565 YY= -38.0915 ZZ= -36.5156 XY= -0.1873 XZ= 0.8617 YZ= -0.1677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0353 YY= 0.7297 ZZ= 2.3056 XY= -0.1873 XZ= 0.8617 YZ= -0.1677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1375 YYY= -0.0241 ZZZ= 0.8469 XYY= 0.2570 XXY= -7.2511 XXZ= -2.5249 XZZ= 0.3690 YZZ= -0.6647 YYZ= 1.5348 XYZ= 0.5041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.2090 YYYY= -258.1822 ZZZZ= -95.8864 XXXY= -1.3323 XXXZ= 2.1556 YYYX= 3.3604 YYYZ= 4.2332 ZZZX= -5.0379 ZZZY= 5.6380 XXYY= -133.5915 XXZZ= -115.4571 YYZZ= -60.2536 XXYZ= 0.3843 YYXZ= -2.6361 ZZXY= -1.6673 N-N= 2.195328509302D+02 E-N=-9.773300165698D+02 KE= 2.312686824475D+02 Exact polarizability: 54.392 -1.001 61.476 4.674 4.686 52.108 Approx polarizability: 39.752 -0.664 52.510 4.105 6.389 48.762 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850679 0.000947207 -0.001265722 2 6 0.000227875 -0.001000875 -0.000239221 3 6 0.000124489 0.000239384 0.001997801 4 6 -0.000730221 -0.000979868 -0.001884809 5 6 0.000918665 0.001195969 -0.000196272 6 6 0.000377855 0.000066324 0.001336292 7 1 -0.000021221 0.000051497 -0.000284271 8 1 0.000100403 -0.000260301 -0.000273116 9 1 0.000208289 0.000323481 -0.000231458 10 1 -0.000113079 -0.000194621 0.000326446 11 1 0.000093715 0.000204474 0.000127111 12 1 -0.000150061 0.000261371 0.000130062 13 1 0.000317125 -0.000379958 0.000170573 14 1 0.000013554 0.000177730 0.000607180 15 1 -0.000352624 -0.000318932 0.000232814 16 1 -0.000164085 -0.000332882 -0.000553409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997801 RMS 0.000643198 This type of calculation cannot be archived. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 6 minutes 54.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 12:43:44 2012.