Entering Link 1 = C:\G09W\l1.exe PID= 608. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts211IRC.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=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=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=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=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=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; ---------------- Chair ts 2.1 IRC ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97667 1.20643 -0.25654 C -1.41261 0.00013 0.27734 C -0.97692 -1.20609 -0.2569 H -1.30058 2.12582 0.19904 H -0.82218 1.2787 -1.31713 H -1.80346 0. 1.27971 H -0.82216 -1.27797 -1.31749 H -1.30123 -2.1256 0.19816 C 0.97703 1.20615 0.25653 C 1.41261 -0.00028 -0.27735 C 0.97656 -1.20636 0.25692 H 1.30128 2.12543 -0.19902 H 0.82256 1.27848 1.31712 H 1.80341 -0.00056 -1.27974 H 0.82182 -1.27817 1.31751 H 1.3005 -2.12598 -0.19818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976667 1.206428 -0.256536 2 6 0 -1.412609 0.000128 0.277342 3 6 0 -0.976916 -1.206085 -0.256899 4 1 0 -1.300584 2.125819 0.199036 5 1 0 -0.822182 1.278696 -1.317127 6 1 0 -1.803460 0.000005 1.279713 7 1 0 -0.822162 -1.277972 -1.317487 8 1 0 -1.301228 -2.125595 0.198155 9 6 0 0.977030 1.206148 0.256525 10 6 0 1.412605 -0.000283 -0.277347 11 6 0 0.976565 -1.206362 0.256918 12 1 0 1.301282 2.125434 -0.199021 13 1 0 0.822559 1.278483 1.317120 14 1 0 1.803406 -0.000565 -1.279738 15 1 0 0.821821 -1.278169 1.317506 16 1 0 1.300498 -2.125983 -0.198178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 C 2.412513 1.389314 0.000000 4 H 1.075987 2.130080 3.378494 0.000000 5 H 1.074217 2.127362 2.705950 1.801453 0.000000 6 H 2.121109 1.075877 2.121085 2.437177 3.056392 7 H 2.705870 2.127357 1.074227 3.756930 2.556668 8 H 3.378530 2.130112 1.075989 4.251414 3.756962 9 C 2.019941 2.676806 3.146486 2.456954 2.391403 10 C 2.676790 2.879151 2.676600 3.479748 2.776905 11 C 3.146475 2.676600 2.019925 4.036358 3.447988 12 H 2.457016 3.479805 4.036403 2.632139 2.544843 13 H 2.391401 2.776924 3.448003 2.544765 3.105548 14 H 3.198840 3.573128 3.198385 4.042652 2.920894 15 H 3.447519 2.776448 2.391527 4.164458 4.022635 16 H 4.036564 3.479572 2.456883 5.000123 4.165292 6 7 8 9 10 6 H 0.000000 7 H 3.056406 0.000000 8 H 2.437248 1.801427 0.000000 9 C 3.198877 3.447529 4.036629 0.000000 10 C 3.573165 2.776431 3.479647 1.389323 0.000000 11 C 3.198432 2.391506 2.456986 2.412510 1.389316 12 H 4.042712 4.164511 5.000205 1.075987 2.130070 13 H 2.920938 4.022652 4.165370 1.074223 2.127374 14 H 4.422699 2.920069 4.042113 2.121121 1.075877 15 H 2.920147 3.105780 2.545273 2.705845 2.127339 16 H 4.042096 2.545125 2.631741 3.378533 2.130126 11 12 13 14 15 11 C 0.000000 12 H 3.378489 0.000000 13 H 2.705957 1.801439 0.000000 14 H 2.121067 2.437200 3.056418 0.000000 15 H 1.074219 3.756893 2.556652 3.056379 0.000000 16 H 1.075987 4.251417 3.756986 2.437230 1.801449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904670 4.0347296 2.4718177 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676608108 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) = -231.619322006 A.U. after 10 cycles Convg = 0.6496D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+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= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.28D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87994 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12110 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61258 1.62728 1.67692 Alpha virt. eigenvalues -- 1.77699 1.95875 2.00074 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373421 0.438457 -0.112794 0.387649 0.397051 -0.042436 2 C 0.438457 5.303563 0.438443 -0.044487 -0.049698 0.407690 3 C -0.112794 0.438443 5.373453 0.003386 0.000551 -0.042442 4 H 0.387649 -0.044487 0.003386 0.471751 -0.024076 -0.002382 5 H 0.397051 -0.049698 0.000551 -0.024076 0.474405 0.002276 6 H -0.042436 0.407690 -0.042442 -0.002382 0.002276 0.468927 7 H 0.000552 -0.049699 0.397048 -0.000042 0.001854 0.002277 8 H 0.003386 -0.044478 0.387647 -0.000062 -0.000042 -0.002381 9 C 0.093266 -0.055829 -0.018446 -0.010557 -0.021054 0.000220 10 C -0.055834 -0.052675 -0.055858 0.001084 -0.006385 0.000011 11 C -0.018448 -0.055859 0.093276 0.000187 0.000461 0.000217 12 H -0.010555 0.001084 0.000187 -0.000291 -0.000568 -0.000016 13 H -0.021055 -0.006384 0.000461 -0.000568 0.000964 0.000401 14 H 0.000219 0.000011 0.000217 -0.000016 0.000401 0.000004 15 H 0.000462 -0.006390 -0.021049 -0.000011 -0.000005 0.000402 16 H 0.000187 0.001084 -0.010561 0.000000 -0.000011 -0.000017 7 8 9 10 11 12 1 C 0.000552 0.003386 0.093266 -0.055834 -0.018448 -0.010555 2 C -0.049699 -0.044478 -0.055829 -0.052675 -0.055859 0.001084 3 C 0.397048 0.387647 -0.018446 -0.055858 0.093276 0.000187 4 H -0.000042 -0.000062 -0.010557 0.001084 0.000187 -0.000291 5 H 0.001854 -0.000042 -0.021054 -0.006385 0.000461 -0.000568 6 H 0.002277 -0.002381 0.000220 0.000011 0.000217 -0.000016 7 H 0.474418 -0.024077 0.000462 -0.006390 -0.021052 -0.000011 8 H -0.024077 0.471732 0.000187 0.001084 -0.010557 0.000000 9 C 0.000462 0.000187 5.373411 0.438457 -0.112795 0.387650 10 C -0.006390 0.001084 0.438457 5.303566 0.438444 -0.044488 11 C -0.021052 -0.010557 -0.112795 0.438444 5.373461 0.003386 12 H -0.000011 0.000000 0.387650 -0.044488 0.003386 0.471754 13 H -0.000005 -0.000011 0.397049 -0.049695 0.000551 -0.024078 14 H 0.000402 -0.000017 -0.042434 0.407690 -0.042445 -0.002382 15 H 0.000964 -0.000566 0.000552 -0.049702 0.397049 -0.000042 16 H -0.000566 -0.000291 0.003386 -0.044477 0.387647 -0.000062 13 14 15 16 1 C -0.021055 0.000219 0.000462 0.000187 2 C -0.006384 0.000011 -0.006390 0.001084 3 C 0.000461 0.000217 -0.021049 -0.010561 4 H -0.000568 -0.000016 -0.000011 0.000000 5 H 0.000964 0.000401 -0.000005 -0.000011 6 H 0.000401 0.000004 0.000402 -0.000017 7 H -0.000005 0.000402 0.000964 -0.000566 8 H -0.000011 -0.000017 -0.000566 -0.000291 9 C 0.397049 -0.042434 0.000552 0.003386 10 C -0.049695 0.407690 -0.049702 -0.044477 11 C 0.000551 -0.042445 0.397049 0.387647 12 H -0.024078 -0.002382 -0.000042 -0.000062 13 H 0.474409 0.002276 0.001854 -0.000042 14 H 0.002276 0.468930 0.002277 -0.002381 15 H 0.001854 0.002277 0.474409 -0.024074 16 H -0.000042 -0.002381 -0.024074 0.471726 Mulliken atomic charges: 1 1 C -0.433526 2 C -0.224832 3 C -0.433520 4 H 0.218435 5 H 0.223875 6 H 0.207250 7 H 0.223867 8 H 0.218447 9 C -0.433522 10 C -0.224831 11 C -0.433522 12 H 0.218433 13 H 0.223873 14 H 0.207248 15 H 0.223870 16 H 0.218453 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008784 2 C -0.017582 3 C 0.008795 9 C 0.008785 10 C -0.017583 11 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084203 2 C -0.212610 3 C 0.084245 4 H 0.018065 5 H -0.009709 6 H 0.027447 7 H -0.009725 8 H 0.018080 9 C 0.084243 10 C -0.212617 11 C 0.084212 12 H 0.018058 13 H -0.009713 14 H 0.027447 15 H -0.009717 16 H 0.018090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092559 2 C -0.185163 3 C 0.092600 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092589 10 C -0.185170 11 C 0.092585 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): = 569.8434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3839 YY= -35.6401 ZZ= -36.8782 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4165 YY= 3.3273 ZZ= 2.0892 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0014 XXZ= 0.0003 XZZ= 0.0001 YZZ= 0.0013 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6160 YYYY= -308.2545 ZZZZ= -86.4851 XXXY= 0.0108 XXXZ= -13.2192 YYYX= 0.0041 YYYZ= 0.0031 ZZZX= -2.6622 ZZZY= 0.0007 XXYY= -111.4664 XXZZ= -73.4694 YYZZ= -68.8281 XXYZ= 0.0009 YYXZ= -4.0319 ZZXY= 0.0001 N-N= 2.317676608108D+02 E-N=-1.001875636869D+03 KE= 2.312270741814D+02 Exact polarizability: 64.170 0.002 70.930 -5.818 0.001 49.758 Approx polarizability: 63.902 0.001 69.179 -7.410 0.001 45.874 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 -0.000032039 -0.000039246 -0.000070436 2 6 0.000163444 0.000010771 0.000092937 3 6 -0.000035858 0.000027826 -0.000072785 4 1 0.000023602 0.000014859 0.000002205 5 1 -0.000053191 -0.000003809 -0.000029835 6 1 -0.000084272 0.000000309 -0.000038647 7 1 -0.000052315 0.000005732 -0.000022698 8 1 0.000028431 -0.000010492 0.000012254 9 6 0.000036921 -0.000037060 0.000075907 10 6 -0.000164308 -0.000002254 -0.000094103 11 6 0.000027588 0.000029378 0.000065634 12 1 -0.000029559 0.000015619 -0.000005909 13 1 0.000054540 -0.000007690 0.000026096 14 1 0.000085905 0.000005307 0.000039299 15 1 0.000051287 0.000000565 0.000027320 16 1 -0.000020175 -0.000009814 -0.000007239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164308 RMS 0.000053202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999443 1.202949 -0.259749 2 6 0 -1.412609 0.007070 0.277344 3 6 0 -0.954144 -1.209571 -0.253679 4 1 0 -1.300488 2.126937 0.201228 5 1 0 -0.811639 1.276309 -1.314307 6 1 0 -1.803453 0.002886 1.279717 7 1 0 -0.832687 -1.280351 -1.320307 8 1 0 -1.301332 -2.124476 0.195959 9 6 0 0.999804 1.202662 0.259738 10 6 0 1.412606 0.006659 -0.277349 11 6 0 0.953790 -1.209842 0.253698 12 1 0 1.301187 2.126552 -0.201215 13 1 0 0.812016 1.276101 1.314299 14 1 0 1.803404 0.002316 -1.279740 15 1 0 0.832345 -1.280553 1.320323 16 1 0 1.300607 -2.124865 -0.195982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374518 0.000000 3 C 2.412953 1.404419 0.000000 4 H 1.075584 2.124193 3.385141 0.000000 5 H 1.073659 2.122612 2.706444 1.805377 0.000000 6 H 2.111052 1.075885 2.131356 2.434688 3.055202 7 H 2.705434 2.132194 1.075851 3.760787 2.556754 8 H 3.372027 2.136000 1.076924 4.251416 3.753137 9 C 2.065637 2.692487 3.146486 2.479727 2.400909 10 C 2.692471 2.879153 2.661067 3.476419 2.763070 11 C 3.146475 2.661067 1.974244 4.027234 3.428749 12 H 2.479792 3.476479 4.027280 2.632617 2.534940 13 H 2.400908 2.763090 3.428766 2.534861 3.089631 14 H 3.215253 3.573132 3.182065 4.042452 2.909072 15 H 3.466967 2.790268 2.382029 4.172809 4.022624 16 H 4.045818 3.482920 2.434131 5.000129 4.156948 6 7 8 9 10 6 H 0.000000 7 H 3.057647 0.000000 8 H 2.439739 1.797563 0.000000 9 C 3.215287 3.466976 4.045880 0.000000 10 C 3.573164 2.790250 3.482990 1.374515 0.000000 11 C 3.182108 2.382008 2.434228 2.412950 1.404421 12 H 4.042512 4.172862 5.000209 1.075584 2.124183 13 H 2.909115 4.022641 4.157024 1.073665 2.122625 14 H 4.422695 2.931869 4.042316 2.111065 1.075885 15 H 2.931944 3.121739 2.555187 2.705410 2.132177 16 H 4.042302 2.555045 2.631294 3.372032 2.136015 11 12 13 14 15 11 C 0.000000 12 H 3.385137 0.000000 13 H 2.706452 1.805364 0.000000 14 H 2.131338 2.434710 3.055228 0.000000 15 H 1.075843 3.760752 2.556742 3.057620 0.000000 16 H 1.076923 4.251420 3.753164 2.439720 1.797586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903794 4.0338936 2.4714873 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7665385672 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) = -231.620548382 A.U. after 10 cycles Convg = 0.7784D-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 3.30D+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= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.27D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 -0.012589402 -0.001264149 -0.002260773 2 6 0.000104279 0.003566113 0.000446081 3 6 0.012646727 -0.002313314 0.001472078 4 1 -0.000035051 -0.000075214 0.000013949 5 1 0.000440000 -0.000163684 0.000468717 6 1 -0.000133909 0.000133722 -0.000053314 7 1 -0.000451188 -0.000060823 0.000229098 8 1 0.000032725 0.000183334 -0.000154981 9 6 0.012593840 -0.001265497 0.002266152 10 6 -0.000104471 0.003553164 -0.000447273 11 6 -0.012655877 -0.002308460 -0.001479169 12 1 0.000029202 -0.000074415 -0.000017690 13 1 -0.000438649 -0.000167333 -0.000472405 14 1 0.000135784 0.000138701 0.000054063 15 1 0.000450166 -0.000066191 -0.000224536 16 1 -0.000024175 0.000184047 0.000160004 ------------------------------------------------------------------- Cartesian Forces: Max 0.012655877 RMS 0.003799852 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 -1.022297 1.200236 -0.263214 2 6 0 -1.412437 0.013597 0.277899 3 6 0 -0.931299 -1.213400 -0.250386 4 1 0 -1.302750 2.127884 0.202208 5 1 0 -0.800745 1.273486 -1.310347 6 1 0 -1.805937 0.005568 1.279148 7 1 0 -0.841098 -1.282233 -1.321445 8 1 0 -1.301562 -2.123131 0.193396 9 6 0 1.022659 1.199940 0.263204 10 6 0 1.412435 0.013179 -0.277904 11 6 0 0.930938 -1.213668 0.250401 12 1 0 1.303389 2.127502 -0.202225 13 1 0 0.801134 1.273262 1.310338 14 1 0 1.805916 0.005023 -1.279160 15 1 0 0.840732 -1.282462 1.321462 16 1 0 1.300927 -2.123515 -0.193376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361295 0.000000 3 C 2.415384 1.419894 0.000000 4 H 1.075083 2.118484 3.392196 0.000000 5 H 1.072818 2.117549 2.706503 1.808267 0.000000 6 H 2.102428 1.075829 2.142510 2.432535 3.053443 7 H 2.704688 2.136236 1.077053 3.763448 2.556061 8 H 3.366192 2.141270 1.077798 4.251024 3.748208 9 C 2.111626 2.708748 3.147369 2.504462 2.409621 10 C 2.708734 2.879030 2.645437 3.474869 2.748177 11 C 3.147358 2.645437 1.928397 4.019659 3.408899 12 H 2.504467 3.474884 4.019673 2.637333 2.526787 13 H 2.409627 2.748197 3.408910 2.526789 3.071483 14 H 3.234110 3.575234 3.167850 4.045342 2.899077 15 H 3.485092 2.800993 2.369719 4.180635 4.019171 16 H 4.055807 3.485927 2.411305 5.001002 4.147802 6 7 8 9 10 6 H 0.000000 7 H 3.058175 0.000000 8 H 2.442255 1.792730 0.000000 9 C 3.234134 3.485095 4.055820 0.000000 10 C 3.575246 2.800979 3.485932 1.361295 0.000000 11 C 3.167860 2.369708 2.411313 2.415384 1.419894 12 H 4.045365 4.180642 5.001016 1.075084 2.118485 13 H 2.899111 4.019175 4.147816 1.072818 2.117548 14 H 4.426107 2.943722 4.043993 2.102428 1.075829 15 H 2.943750 3.132653 2.562944 2.704686 2.136236 16 H 4.043999 2.562922 2.631073 3.366192 2.141271 11 12 13 14 15 11 C 0.000000 12 H 3.392198 0.000000 13 H 2.706499 1.808268 0.000000 14 H 2.142511 2.432537 3.053443 0.000000 15 H 1.077052 3.763447 2.556055 3.058175 0.000000 16 H 1.077800 4.251026 3.748205 2.442256 1.792731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881578 4.0313183 2.4696932 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7490953634 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) = -231.623969060 A.U. after 10 cycles Convg = 0.7513D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+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= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.17D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.29D-08. Inverted reduced A of dimension 314 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 -0.022715714 -0.001874485 -0.003953566 2 6 -0.000002419 0.005631951 0.000717635 3 6 0.022868787 -0.003807596 0.003334779 4 1 -0.000351819 -0.000021092 -0.000009379 5 1 0.000829795 -0.000258878 0.000666186 6 1 -0.000167822 0.000213543 -0.000036758 7 1 -0.000532490 -0.000131561 0.000229577 8 1 0.000085828 0.000249235 -0.000247373 9 6 0.022714778 -0.001881479 0.003952650 10 6 0.000004585 0.005631444 -0.000716577 11 6 -0.022868961 -0.003802687 -0.003336626 12 1 0.000351159 -0.000021873 0.000009460 13 1 -0.000829985 -0.000258608 -0.000665824 14 1 0.000168237 0.000213440 0.000036902 15 1 0.000531772 -0.000131633 -0.000229239 16 1 -0.000085732 0.000250279 0.000248153 ------------------------------------------------------------------- Cartesian Forces: Max 0.022868961 RMS 0.006824712 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # 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 -1.045260 1.198303 -0.266921 2 6 0 -1.412369 0.019178 0.278602 3 6 0 -0.908238 -1.217068 -0.246732 4 1 0 -1.308610 2.128722 0.202057 5 1 0 -0.790485 1.270844 -1.305786 6 1 0 -1.808451 0.007729 1.278744 7 1 0 -0.846388 -1.283878 -1.321148 8 1 0 -1.300426 -2.121595 0.191063 9 6 0 1.045621 1.197999 0.266911 10 6 0 1.412369 0.018760 -0.278606 11 6 0 0.907877 -1.217331 0.246747 12 1 0 1.309245 2.128337 -0.202076 13 1 0 0.790873 1.270624 1.305777 14 1 0 1.808433 0.007183 -1.278754 15 1 0 0.846016 -1.284108 1.321164 16 1 0 1.299794 -2.121978 -0.191041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350074 0.000000 3 C 2.419339 1.434722 0.000000 4 H 1.074697 2.113481 3.399415 0.000000 5 H 1.072107 2.112745 2.706505 1.810525 0.000000 6 H 2.094996 1.075777 2.153506 2.430577 3.051477 7 H 2.704102 2.139507 1.078267 3.765587 2.555380 8 H 3.361039 2.145484 1.078723 4.250339 3.742892 9 C 2.157953 2.726072 3.148642 2.532362 2.418671 10 C 2.726059 2.879171 2.629355 3.476594 2.734114 11 C 3.148632 2.629355 1.881966 4.013837 3.389072 12 H 2.532363 3.476605 4.013846 2.648866 2.522367 13 H 2.418677 2.734133 3.389082 2.522373 3.053025 14 H 3.253634 3.577578 3.153437 4.050888 2.889973 15 H 3.501615 2.808165 2.353763 4.188344 4.013326 16 H 4.065624 3.487254 2.386916 5.002675 4.138015 6 7 8 9 10 6 H 0.000000 7 H 3.058309 0.000000 8 H 2.444414 1.787374 0.000000 9 C 3.253655 3.501620 4.065636 0.000000 10 C 3.577589 2.808157 3.487258 1.350073 0.000000 11 C 3.153447 2.353757 2.386923 2.419338 1.434722 12 H 4.050905 4.188351 5.002686 1.074697 2.113481 13 H 2.890003 4.013333 4.138027 1.072107 2.112744 14 H 4.429745 2.952408 4.044387 2.094995 1.075777 15 H 2.952429 3.137841 2.566267 2.704099 2.139506 16 H 4.044392 2.566253 2.628146 3.361038 2.145484 11 12 13 14 15 11 C 0.000000 12 H 3.399416 0.000000 13 H 2.706502 1.810526 0.000000 14 H 2.153506 2.430579 3.051477 0.000000 15 H 1.078267 3.765584 2.555373 3.058309 0.000000 16 H 1.078723 4.250339 3.742888 2.444414 1.787374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848377 4.0271820 2.4667936 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7261113079 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) = -231.628961150 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.51D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 -0.029264708 -0.001584953 -0.005349636 2 6 0.000097307 0.006010898 0.001186001 3 6 0.029338506 -0.004490249 0.004763766 4 1 -0.000881611 0.000033081 -0.000127767 5 1 0.000920209 -0.000295216 0.000776446 6 1 -0.000316762 0.000203249 -0.000058812 7 1 -0.000356525 -0.000148224 0.000300230 8 1 0.000286589 0.000272275 -0.000262591 9 6 0.029263452 -0.001594066 0.005349392 10 6 -0.000094991 0.006010542 -0.001185415 11 6 -0.029339649 -0.004482343 -0.004764360 12 1 0.000881428 0.000032746 0.000127663 13 1 -0.000920322 -0.000294912 -0.000776438 14 1 0.000317135 0.000203144 0.000058967 15 1 0.000356120 -0.000148320 -0.000300230 16 1 -0.000286176 0.000272348 0.000262783 ------------------------------------------------------------------- Cartesian Forces: Max 0.029339649 RMS 0.008735988 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94276 # 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 -1.068405 1.197141 -0.270978 2 6 0 -1.412218 0.023653 0.279555 3 6 0 -0.885191 -1.220391 -0.242757 4 1 0 -1.319013 2.129541 0.200431 5 1 0 -0.782019 1.268516 -1.301062 6 1 0 -1.811921 0.009123 1.278163 7 1 0 -0.848430 -1.285181 -1.319611 8 1 0 -1.297180 -2.120041 0.189161 9 6 0 1.068765 1.196830 0.270968 10 6 0 1.412220 0.023235 -0.279559 11 6 0 0.884829 -1.220647 0.242772 12 1 0 1.319647 2.129151 -0.200450 13 1 0 0.782406 1.268298 1.301053 14 1 0 1.811906 0.008576 -1.278173 15 1 0 0.848055 -1.285412 1.319627 16 1 0 1.296551 -2.120423 -0.189137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341032 0.000000 3 C 2.424629 1.448521 0.000000 4 H 1.074430 2.109434 3.406855 0.000000 5 H 1.071534 2.108361 2.706531 1.812238 0.000000 6 H 2.089029 1.075729 2.164193 2.429123 3.049455 7 H 2.703691 2.142017 1.079428 3.767267 2.554628 8 H 3.356748 2.148680 1.079656 4.249652 3.737442 9 C 2.204814 2.744393 3.150368 2.564451 2.429366 10 C 2.744382 2.879246 2.612673 3.482320 2.721925 11 C 3.150359 2.612673 1.835404 4.010296 3.370124 12 H 2.564452 3.482329 4.010304 2.668939 2.523695 13 H 2.429372 2.721943 3.370134 2.523702 3.036187 14 H 3.274648 3.580743 3.139551 4.060470 2.883820 15 H 3.516520 2.811447 2.334398 4.196509 4.005958 16 H 4.075039 3.486282 2.360705 5.005510 4.128164 6 7 8 9 10 6 H 0.000000 7 H 3.058099 0.000000 8 H 2.446267 1.781786 0.000000 9 C 3.274667 3.516527 4.075049 0.000000 10 C 3.580752 2.811441 3.486284 1.341032 0.000000 11 C 3.139559 2.334394 2.360709 2.424628 1.448521 12 H 4.060485 4.196516 5.005518 1.074430 2.109434 13 H 2.883848 4.005966 4.128174 1.071534 2.108360 14 H 4.434747 2.958533 4.043574 2.089029 1.075729 15 H 2.958549 3.137458 2.564487 2.703687 2.142016 16 H 4.043580 2.564477 2.621173 3.356747 2.148680 11 12 13 14 15 11 C 0.000000 12 H 3.406855 0.000000 13 H 2.706529 1.812239 0.000000 14 H 2.164193 2.429124 3.049455 0.000000 15 H 1.079428 3.767264 2.554621 3.058100 0.000000 16 H 1.079656 4.249652 3.737438 2.446268 1.781786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806493 4.0209162 2.4627608 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6925588006 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) = -231.634826381 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 2.37D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.54D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 -0.032456173 -0.000852958 -0.006281991 2 6 0.000270610 0.005139842 0.001608931 3 6 0.031994790 -0.004343948 0.005684135 4 1 -0.001563784 0.000068149 -0.000312145 5 1 0.000772610 -0.000261120 0.000795654 6 1 -0.000463410 0.000112691 -0.000086804 7 1 -0.000003454 -0.000123789 0.000399595 8 1 0.000570285 0.000261891 -0.000220153 9 6 0.032455233 -0.000862903 0.006281719 10 6 -0.000268565 0.005139656 -0.001608414 11 6 -0.031995922 -0.004335090 -0.005684540 12 1 0.001563710 0.000067640 0.000312081 13 1 -0.000772753 -0.000260868 -0.000795651 14 1 0.000463679 0.000112552 0.000086924 15 1 0.000003168 -0.000123793 -0.000399614 16 1 -0.000570024 0.000262047 0.000220272 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456173 RMS 0.009579039 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25696 # 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 -1.091795 1.196637 -0.275370 2 6 0 -1.411944 0.027001 0.280728 3 6 0 -0.862491 -1.223228 -0.238527 4 1 0 -1.334895 2.130288 0.197124 5 1 0 -0.775938 1.266771 -1.296434 6 1 0 -1.816364 0.009498 1.277351 7 1 0 -0.847164 -1.286081 -1.317046 8 1 0 -1.291586 -2.118600 0.187784 9 6 0 1.092154 1.196319 0.275360 10 6 0 1.411947 0.026583 -0.280731 11 6 0 0.862128 -1.223478 0.238541 12 1 0 1.335528 2.129893 -0.197144 13 1 0 0.776325 1.266555 1.296425 14 1 0 1.816351 0.008950 -1.277359 15 1 0 0.846787 -1.286312 1.317061 16 1 0 1.290959 -2.118982 -0.187760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334086 0.000000 3 C 2.430984 1.461026 0.000000 4 H 1.074268 2.106357 3.414532 0.000000 5 H 1.071100 2.104512 2.706798 1.813507 0.000000 6 H 2.084524 1.075695 2.174253 2.428261 3.047555 7 H 2.703483 2.143838 1.080457 3.768576 2.553929 8 H 3.353390 2.150984 1.080535 4.249119 3.732229 9 C 2.252318 2.763664 3.152606 2.601727 2.442390 10 C 2.763654 2.879166 2.595550 3.492715 2.712298 11 C 3.152598 2.595550 1.789387 4.009535 3.352723 12 H 2.601727 3.492724 4.009542 2.699371 2.532135 13 H 2.442396 2.712315 3.352733 2.532142 3.021992 14 H 3.297256 3.584669 3.126281 4.074865 2.881396 15 H 3.529727 2.810808 2.312026 4.205609 3.997727 16 H 4.083934 3.482873 2.332873 5.009943 4.118803 6 7 8 9 10 6 H 0.000000 7 H 3.057576 0.000000 8 H 2.447723 1.776264 0.000000 9 C 3.297273 3.529734 4.083941 0.000000 10 C 3.584677 2.810804 3.482875 1.334086 0.000000 11 C 3.126288 2.312023 2.332875 2.430984 1.461026 12 H 4.074879 4.205616 5.009950 1.074268 2.106357 13 H 2.881422 3.997737 4.118813 1.071100 2.104511 14 H 4.441077 2.961924 4.041335 2.084524 1.075695 15 H 2.961938 3.131771 2.557462 2.703480 2.143838 16 H 4.041340 2.557455 2.609707 3.353389 2.150983 11 12 13 14 15 11 C 0.000000 12 H 3.414532 0.000000 13 H 2.706796 1.813507 0.000000 14 H 2.174253 2.428262 3.047555 0.000000 15 H 1.080457 3.768573 2.553923 3.057577 0.000000 16 H 1.080535 4.249119 3.732226 2.447724 1.776264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760748 4.0117891 2.4575210 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6462317027 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) = -231.640976948 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 2.31D+01 2.62D+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= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-14 2.35D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 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 -0.033124102 -0.000154187 -0.006710815 2 6 0.000472994 0.003721771 0.001867387 3 6 0.031395831 -0.003594629 0.006010575 4 1 -0.002273996 0.000072716 -0.000512090 5 1 0.000470041 -0.000168950 0.000741198 6 1 -0.000581077 -0.000024790 -0.000119110 7 1 0.000370185 -0.000074935 0.000466070 8 1 0.000840038 0.000223857 -0.000151702 9 6 0.033123466 -0.000164248 0.006710557 10 6 -0.000471408 0.003721710 -0.001866928 11 6 -0.031396788 -0.003585819 -0.006010876 12 1 0.002273966 0.000072011 0.000512047 13 1 -0.000470166 -0.000168798 -0.000741208 14 1 0.000581257 -0.000024959 0.000119207 15 1 -0.000370383 -0.000074839 -0.000466086 16 1 -0.000839859 0.000224088 0.000151775 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124102 RMS 0.009579230 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= -0.0033162628 Current lowest Hessian eigenvalue = 0.0004390725 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57114 # 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 -1.115580 1.196596 -0.280049 2 6 0 -1.411539 0.029309 0.282060 3 6 0 -0.840622 -1.225461 -0.234192 4 1 0 -1.357011 2.130798 0.192047 5 1 0 -0.772706 1.265881 -1.292096 6 1 0 -1.821767 0.008658 1.276235 7 1 0 -0.842960 -1.286502 -1.313784 8 1 0 -1.283833 -2.117359 0.186907 9 6 0 1.115939 1.196271 0.280038 10 6 0 1.411544 0.028891 -0.282064 11 6 0 0.840259 -1.225704 0.234206 12 1 0 1.357644 2.130397 -0.192067 13 1 0 0.773091 1.265666 1.292087 14 1 0 1.821755 0.008108 -1.276242 15 1 0 0.842581 -1.286731 1.313799 16 1 0 1.283206 -2.117738 -0.186882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328953 0.000000 3 C 2.438045 1.472043 0.000000 4 H 1.074196 2.104123 3.422399 0.000000 5 H 1.070796 2.101234 2.707500 1.814435 0.000000 6 H 2.081325 1.075684 2.183365 2.427950 3.045893 7 H 2.703461 2.145078 1.081319 3.769578 2.553441 8 H 3.350918 2.152567 1.081315 4.248791 3.727601 9 C 2.300733 2.783873 3.155526 2.645102 2.458339 10 C 2.783863 2.878894 2.578360 3.508232 2.705782 11 C 3.155519 2.578360 1.744924 4.011967 3.337551 12 H 2.645102 3.508239 4.011974 2.741695 2.548694 13 H 2.458345 2.705798 3.337561 2.548701 3.011228 14 H 3.321572 3.589282 3.113811 4.094660 2.883309 15 H 3.541420 2.806689 2.287620 4.216164 3.989445 16 H 4.092391 3.477265 2.304136 5.016412 4.110614 6 7 8 9 10 6 H 0.000000 7 H 3.056746 0.000000 8 H 2.448664 1.771091 0.000000 9 C 3.321588 3.541428 4.092398 0.000000 10 C 3.589290 2.806687 3.477266 1.328953 0.000000 11 C 3.113817 2.287618 2.304138 2.438045 1.472043 12 H 4.094673 4.216172 5.016418 1.074196 2.104123 13 H 2.883333 3.989454 4.110623 1.070796 2.101234 14 H 4.448640 2.962791 4.037709 2.081325 1.075684 15 H 2.962802 3.121737 2.545872 2.703458 2.145078 16 H 4.037713 2.545868 2.594110 3.350917 2.152567 11 12 13 14 15 11 C 0.000000 12 H 3.422399 0.000000 13 H 2.707499 1.814436 0.000000 14 H 2.183365 2.427951 3.045893 0.000000 15 H 1.081319 3.769574 2.553435 3.056747 0.000000 16 H 1.081315 4.248790 3.727598 2.448665 1.771092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717715 3.9986165 2.4508840 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5823757003 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) = -231.646983080 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.56D+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= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.31D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.24D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 -0.032139653 0.000253304 -0.006673714 2 6 0.000609507 0.002296234 0.001921997 3 6 0.028267080 -0.002526868 0.005712474 4 1 -0.002897522 0.000033858 -0.000685248 5 1 0.000105681 -0.000042975 0.000639928 6 1 -0.000657184 -0.000172917 -0.000153440 7 1 0.000641918 -0.000013383 0.000472159 8 1 0.001005030 0.000173888 -0.000089585 9 6 0.032139225 0.000243594 0.006673482 10 6 -0.000608391 0.002296254 -0.001921594 11 6 -0.028267755 -0.002518878 -0.005712708 12 1 0.002897502 0.000032977 0.000685216 13 1 -0.000105768 -0.000042938 -0.000639944 14 1 0.000657284 -0.000173106 0.000153521 15 1 -0.000642044 -0.000013213 -0.000472172 16 1 -0.001004911 0.000174169 0.000089629 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139653 RMS 0.008982349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88529 # 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 -1.140018 1.196790 -0.284957 2 6 0 -1.411063 0.030716 0.283482 3 6 0 -0.820235 -1.226995 -0.229988 4 1 0 -1.385954 2.130785 0.185213 5 1 0 -0.772686 1.266084 -1.288185 6 1 0 -1.828112 0.006475 1.274743 7 1 0 -0.836576 -1.286337 -1.310239 8 1 0 -1.274553 -2.116325 0.186366 9 6 0 1.140376 1.196458 0.284946 10 6 0 1.411069 0.030298 -0.283485 11 6 0 0.819871 -1.227232 0.230002 12 1 0 1.386587 2.130375 -0.185234 13 1 0 0.773071 1.265869 1.288175 14 1 0 1.828101 0.005923 -1.274750 15 1 0 0.836196 -1.286565 1.310254 16 1 0 1.273927 -2.116701 -0.186341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325261 0.000000 3 C 2.445407 1.481407 0.000000 4 H 1.074193 2.102517 3.430323 0.000000 5 H 1.070608 2.098522 2.708779 1.815133 0.000000 6 H 2.079179 1.075693 2.191228 2.428018 3.044526 7 H 2.703553 2.145836 1.082004 3.770268 2.553315 8 H 3.349175 2.153567 1.081972 4.248571 3.723823 9 C 2.350529 2.805138 3.159474 2.695414 2.477780 10 C 2.805129 2.878520 2.561711 3.529173 2.702845 11 C 3.159467 2.561711 1.703390 4.017953 3.325320 12 H 2.695414 3.529180 4.017959 2.797180 2.574094 13 H 2.477786 2.702860 3.325329 2.574100 3.004496 14 H 3.347773 3.594563 3.102466 4.120277 2.890031 15 H 3.552065 2.799940 2.262666 4.228705 3.982009 16 H 4.100742 3.470059 2.275741 5.025352 4.104378 6 7 8 9 10 6 H 0.000000 7 H 3.055592 0.000000 8 H 2.448933 1.766503 0.000000 9 C 3.347788 3.552073 4.100747 0.000000 10 C 3.594570 2.799939 3.470060 1.325261 0.000000 11 C 3.102472 2.262665 2.275742 2.445407 1.481407 12 H 4.120288 4.228713 5.025357 1.074193 2.102517 13 H 2.890053 3.982019 4.104386 1.070608 2.098522 14 H 4.457332 2.961705 4.033021 2.079179 1.075693 15 H 2.961714 3.108883 2.531183 2.703550 2.145835 16 H 4.033025 2.531181 2.575590 3.349174 2.153567 11 12 13 14 15 11 C 0.000000 12 H 3.430323 0.000000 13 H 2.708778 1.815133 0.000000 14 H 2.191228 2.428019 3.044526 0.000000 15 H 1.082004 3.770264 2.553309 3.055592 0.000000 16 H 1.081972 4.248571 3.723820 2.448934 1.766503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684568 3.9796516 2.4424678 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4895519328 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) = -231.652556263 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 2.23D+01 2.51D+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= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.62D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030175105 0.000332053 -0.006263637 2 6 0.000564087 0.001139844 0.001792127 3 6 0.023362998 -0.001387845 0.004849386 4 1 -0.003349848 -0.000052642 -0.000804314 5 1 -0.000250937 0.000089769 0.000518398 6 1 -0.000689689 -0.000301934 -0.000184231 7 1 0.000753005 0.000053494 0.000416155 8 1 0.001015355 0.000128871 -0.000056106 9 6 0.030174776 0.000322969 0.006263439 10 6 -0.000563365 0.001139878 -0.001791781 11 6 -0.023363359 -0.001381219 -0.004849571 12 1 0.003349813 -0.000053650 0.000804290 13 1 0.000250896 0.000089695 -0.000518418 14 1 0.000689724 -0.000302133 0.000184299 15 1 -0.000753071 0.000053694 -0.000416165 16 1 -0.001015278 0.000129157 0.000056129 ------------------------------------------------------------------- Cartesian Forces: Max 0.030175105 RMS 0.008011898 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19939 # 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 -1.165415 1.197000 -0.290028 2 6 0 -1.410689 0.031376 0.284913 3 6 0 -0.802161 -1.227760 -0.226232 4 1 0 -1.422062 2.129858 0.176761 5 1 0 -0.776223 1.267564 -1.284795 6 1 0 -1.835379 0.002904 1.272836 7 1 0 -0.829059 -1.285435 -1.306877 8 1 0 -1.264785 -2.115429 0.185870 9 6 0 1.165773 1.196660 0.290017 10 6 0 1.410695 0.030958 -0.284916 11 6 0 0.801797 -1.227993 0.226245 12 1 0 1.422694 2.129437 -0.176782 13 1 0 0.776607 1.267348 1.284786 14 1 0 1.835368 0.002350 -1.272843 15 1 0 0.828679 -1.285661 1.306892 16 1 0 1.264159 -2.115803 -0.185845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322647 0.000000 3 C 2.452649 1.488960 0.000000 4 H 1.074236 2.101298 3.438064 0.000000 5 H 1.070519 2.096352 2.710696 1.815711 0.000000 6 H 2.077803 1.075716 2.197562 2.428199 3.043462 7 H 2.703628 2.146179 1.082518 3.770552 2.553641 8 H 3.347915 2.154036 1.082499 4.248209 3.721047 9 C 2.402268 2.827732 3.164979 2.753285 2.501282 10 C 2.827724 2.878353 2.546478 3.555705 2.703990 11 C 3.164973 2.546477 1.666558 4.027798 3.316805 12 H 2.753285 3.555712 4.027804 2.866641 2.608785 13 H 2.501287 2.704004 3.316813 2.608791 3.002337 14 H 3.376065 3.600602 3.092754 4.151926 2.901950 15 H 3.562327 2.791738 2.239076 4.243678 3.976369 16 H 4.109543 3.462197 2.249429 5.037152 4.100978 6 7 8 9 10 6 H 0.000000 7 H 3.054083 0.000000 8 H 2.448348 1.762680 0.000000 9 C 3.376078 3.562334 4.109548 0.000000 10 C 3.600608 2.791737 3.462197 1.322647 0.000000 11 C 3.092759 2.239075 2.249429 2.452649 1.488960 12 H 4.151937 4.243686 5.037157 1.074236 2.101298 13 H 2.901971 3.976379 4.100985 1.070520 2.096352 14 H 4.467087 2.959514 4.027875 2.077803 1.075716 15 H 2.959522 3.095139 2.515511 2.703624 2.146178 16 H 4.027879 2.515510 2.556116 3.347914 2.154036 11 12 13 14 15 11 C 0.000000 12 H 3.438064 0.000000 13 H 2.710695 1.815711 0.000000 14 H 2.197562 2.428199 3.043462 0.000000 15 H 1.082518 3.770549 2.553636 3.054083 0.000000 16 H 1.082499 4.248209 3.721044 2.448349 1.762680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668184 3.9526600 2.4316870 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3469860100 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) = -231.657531575 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.48D+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= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.72D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 -0.027686964 0.000175729 -0.005591012 2 6 0.000240596 0.000339075 0.001527013 3 6 0.017543397 -0.000365786 0.003595328 4 1 -0.003578545 -0.000178269 -0.000857076 5 1 -0.000557952 0.000205286 0.000395211 6 1 -0.000683275 -0.000392255 -0.000204072 7 1 0.000708702 0.000120061 0.000314421 8 1 0.000875103 0.000098350 -0.000059097 9 6 0.027686653 0.000167419 0.005590849 10 6 -0.000240166 0.000339032 -0.001526722 11 6 -0.017543469 -0.000360810 -0.003595472 12 1 0.003578477 -0.000179340 0.000857059 13 1 0.000557953 0.000205118 -0.000395234 14 1 0.000683261 -0.000392455 0.000204130 15 1 -0.000708718 0.000120247 -0.000314430 16 1 -0.000875054 0.000098598 0.000059106 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686964 RMS 0.006883922 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51340 # 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 -1.191954 1.197040 -0.295159 2 6 0 -1.410739 0.031444 0.286265 3 6 0 -0.787305 -1.227729 -0.223272 4 1 0 -1.465018 2.127601 0.167025 5 1 0 -0.783629 1.270393 -1.282019 6 1 0 -1.843501 -0.001977 1.270552 7 1 0 -0.821583 -1.283621 -1.304166 8 1 0 -1.255812 -2.114557 0.185026 9 6 0 1.192312 1.196692 0.295148 10 6 0 1.410745 0.031025 -0.286267 11 6 0 0.786941 -1.227957 0.223286 12 1 0 1.465650 2.127167 -0.167046 13 1 0 0.784014 1.270175 1.282009 14 1 0 1.843489 -0.002533 -1.270558 15 1 0 0.821203 -1.283845 1.304180 16 1 0 1.255187 -2.114928 -0.185001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320809 0.000000 3 C 2.459352 1.494595 0.000000 4 H 1.074301 2.100248 3.445267 0.000000 5 H 1.070514 2.094702 2.713222 1.816266 0.000000 6 H 2.076923 1.075742 2.202165 2.428194 3.042675 7 H 2.703506 2.146152 1.082880 3.770258 2.554392 8 H 3.346839 2.153966 1.082899 4.247352 3.719283 9 C 2.456254 2.851974 3.172611 2.818583 2.529274 10 C 2.851966 2.878987 2.533743 3.587634 2.709766 11 C 3.172605 2.533743 1.636357 4.041566 3.312761 12 H 2.818583 3.587640 4.041571 2.949647 2.652637 13 H 2.529280 2.709779 3.312769 2.652643 3.005286 14 H 3.406507 3.607610 3.085286 4.189312 2.919285 15 H 3.572880 2.783469 2.218909 4.261208 3.973417 16 H 4.119438 3.454875 2.227186 5.051979 4.101295 6 7 8 9 10 6 H 0.000000 7 H 3.052228 0.000000 8 H 2.446782 1.759745 0.000000 9 C 3.406520 3.572888 4.119442 0.000000 10 C 3.607616 2.783469 3.454876 1.320809 0.000000 11 C 3.085290 2.218909 2.227187 2.459352 1.494595 12 H 4.189323 4.261215 5.051983 1.074301 2.100248 13 H 2.919304 3.973426 4.101301 1.070514 2.094702 14 H 4.477850 2.957182 4.023063 2.076923 1.075742 15 H 2.957188 3.082566 2.501315 2.703503 2.146151 16 H 4.023066 2.501315 2.538116 3.346838 2.153966 11 12 13 14 15 11 C 0.000000 12 H 3.445267 0.000000 13 H 2.713221 1.816267 0.000000 14 H 2.202164 2.428194 3.042675 0.000000 15 H 1.082880 3.770255 2.554387 3.052229 0.000000 16 H 1.082899 4.247351 3.719281 2.446783 1.759745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674217 3.9155277 2.4179133 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1278270654 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) = -231.661863199 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024984720 -0.000077849 -0.004767540 2 6 -0.000382659 -0.000127811 0.001187555 3 6 0.011849824 0.000415955 0.002236591 4 1 -0.003566527 -0.000319647 -0.000843849 5 1 -0.000793375 0.000285483 0.000281392 6 1 -0.000647562 -0.000435592 -0.000206792 7 1 0.000564889 0.000179788 0.000195750 8 1 0.000642281 0.000082431 -0.000092014 9 6 0.024984391 -0.000085328 0.004767409 10 6 0.000382895 -0.000128025 -0.001187320 11 6 -0.011849670 0.000419301 -0.002236702 12 1 0.003566420 -0.000320710 0.000843837 13 1 0.000793409 0.000285244 -0.000281415 14 1 0.000647516 -0.000435784 0.000206842 15 1 -0.000564866 0.000179931 -0.000195759 16 1 -0.000642247 0.000082613 0.000092013 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984720 RMS 0.005809201 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82729 # 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 -1.219494 1.196790 -0.300181 2 6 0 -1.411648 0.031076 0.287439 3 6 0 -0.776214 -1.226945 -0.221355 4 1 0 -1.513316 2.123745 0.156618 5 1 0 -0.795007 1.274437 -1.279935 6 1 0 -1.852309 -0.007909 1.268037 7 1 0 -0.815107 -1.280770 -1.302439 8 1 0 -1.248723 -2.113613 0.183445 9 6 0 1.219851 1.196434 0.300170 10 6 0 1.411655 0.030658 -0.287441 11 6 0 0.775851 -1.227170 0.221369 12 1 0 1.513947 2.123298 -0.156639 13 1 0 0.795392 1.274215 1.279925 14 1 0 1.852297 -0.008467 -1.268042 15 1 0 0.814728 -1.280992 1.302453 16 1 0 1.248098 -2.113982 -0.183420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319511 0.000000 3 C 2.465198 1.498421 0.000000 4 H 1.074357 2.099218 3.451566 0.000000 5 H 1.070577 2.093526 2.716220 1.816859 0.000000 6 H 2.076310 1.075767 2.205066 2.427781 3.042114 7 H 2.703027 2.145813 1.083121 3.769227 2.555385 8 H 3.345671 2.153381 1.083193 4.245696 3.718362 9 C 2.512136 2.878022 3.182614 2.889761 2.561731 10 C 2.878015 2.881237 2.524421 3.624039 2.720548 11 C 3.182608 2.524421 1.613974 4.058708 3.313539 12 H 2.889761 3.624045 4.058713 3.043428 2.704371 13 H 2.561736 2.720560 3.313546 2.704377 3.013677 14 H 3.438793 3.615857 3.080473 4.231234 2.941802 15 H 3.584118 2.776424 2.203636 4.280767 3.973687 16 H 4.130842 3.449237 2.210456 5.069454 4.105850 6 7 8 9 10 6 H 0.000000 7 H 3.050133 0.000000 8 H 2.444309 1.757697 0.000000 9 C 3.438805 3.584125 4.130846 0.000000 10 C 3.615862 2.776424 3.449237 1.319511 0.000000 11 C 3.080477 2.203635 2.210456 2.465198 1.498421 12 H 4.231243 4.280774 5.069458 1.074357 2.099218 13 H 2.941820 3.973696 4.105856 1.070577 2.093526 14 H 4.489521 2.955500 4.019300 2.076310 1.075767 15 H 2.955505 3.072755 2.490635 2.703024 2.145813 16 H 4.019303 2.490635 2.523629 3.345670 2.153381 11 12 13 14 15 11 C 0.000000 12 H 3.451566 0.000000 13 H 2.716220 1.816859 0.000000 14 H 2.205066 2.427781 3.042114 0.000000 15 H 1.083121 3.769224 2.555380 3.050134 0.000000 16 H 1.083193 4.245696 3.718360 2.444310 1.757697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705680 3.8675507 2.4008629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8126444680 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) = -231.665605931 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 2.17D+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= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.35D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 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 -0.022293529 -0.000313524 -0.003906002 2 6 -0.001201624 -0.000347814 0.000837637 3 6 0.007272585 0.000919688 0.001078147 4 1 -0.003345502 -0.000440712 -0.000775157 5 1 -0.000948426 0.000321989 0.000184218 6 1 -0.000595704 -0.000436778 -0.000191363 7 1 0.000400566 0.000225555 0.000091582 8 1 0.000405924 0.000074759 -0.000138139 9 6 0.022293181 -0.000320183 0.003905900 10 6 0.001201743 -0.000348259 -0.000837450 11 6 -0.007272281 0.000921717 -0.001078231 12 1 0.003345361 -0.000441707 0.000775151 13 1 0.000948478 0.000321704 -0.000184239 14 1 0.000595641 -0.000436956 0.000191405 15 1 -0.000400515 0.000225650 -0.000091590 16 1 -0.000405899 0.000074873 0.000138132 ------------------------------------------------------------------- Cartesian Forces: Max 0.022293529 RMS 0.004930905 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14117 # 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 -1.247633 1.196217 -0.304903 2 6 0 -1.413802 0.030418 0.288361 3 6 0 -0.768605 -1.225523 -0.220481 4 1 0 -1.564482 2.118341 0.146294 5 1 0 -0.810060 1.279333 -1.278562 6 1 0 -1.861574 -0.014525 1.265502 7 1 0 -0.809959 -1.276895 -1.301755 8 1 0 -1.243819 -2.112574 0.180885 9 6 0 1.247990 1.195852 0.304891 10 6 0 1.413808 0.029998 -0.288364 11 6 0 0.768242 -1.225746 0.220495 12 1 0 1.565111 2.117878 -0.146316 13 1 0 0.810446 1.279107 1.278552 14 1 0 1.861561 -0.015086 -1.265507 15 1 0 0.809581 -1.277116 1.301769 16 1 0 1.243195 -2.112942 -0.180861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318584 0.000000 3 C 2.470105 1.500862 0.000000 4 H 1.074376 2.098169 3.456786 0.000000 5 H 1.070696 2.092735 2.719477 1.817499 0.000000 6 H 2.075811 1.075790 2.206637 2.426933 3.041712 7 H 2.702139 2.145265 1.083283 3.767463 2.556333 8 H 3.344264 2.152408 1.083413 4.243190 3.717952 9 C 2.569044 2.905796 3.194642 2.964143 2.598050 10 C 2.905789 2.885826 2.518704 3.663375 2.736223 11 C 3.194637 2.518704 1.598862 4.077993 3.318679 12 H 2.964142 3.663380 4.077998 3.143243 2.761625 13 H 2.598055 2.736234 3.318686 2.761631 3.027353 14 H 3.472334 3.625545 3.078151 4.275800 2.968712 15 H 3.595956 2.771294 2.193304 4.301212 3.977031 16 H 4.143688 3.445837 2.199187 5.088599 4.114406 6 7 8 9 10 6 H 0.000000 7 H 3.047996 0.000000 8 H 2.441275 1.756365 0.000000 9 C 3.472345 3.595963 4.143691 0.000000 10 C 3.625550 2.771295 3.445837 1.318584 0.000000 11 C 3.078154 2.193304 2.199187 2.470105 1.500862 12 H 4.275809 4.301219 5.088603 1.074376 2.098169 13 H 2.968728 3.977039 4.114411 1.070696 2.092735 14 H 4.501971 2.954742 4.016826 2.075811 1.075790 15 H 2.954746 3.066146 2.484114 2.702136 2.145265 16 H 4.016829 2.484114 2.513186 3.344263 2.152408 11 12 13 14 15 11 C 0.000000 12 H 3.456786 0.000000 13 H 2.719477 1.817499 0.000000 14 H 2.206636 2.426934 3.041712 0.000000 15 H 1.083283 3.767461 2.556328 3.047997 0.000000 16 H 1.083413 4.243190 3.717950 2.441277 1.756365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762181 3.8102618 2.3808853 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4041541444 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) = -231.668859356 A.U. after 10 cycles Convg = 0.9555D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.42D+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= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.12D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 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 -0.019761792 -0.000481956 -0.003103956 2 6 -0.002014410 -0.000434118 0.000529494 3 6 0.004240370 0.001199923 0.000275883 4 1 -0.002994640 -0.000510684 -0.000669670 5 1 -0.001027166 0.000319893 0.000109101 6 1 -0.000539524 -0.000412019 -0.000163903 7 1 0.000275161 0.000253873 0.000019420 8 1 0.000234256 0.000068412 -0.000180697 9 6 0.019761438 -0.000487848 0.003103878 10 6 0.002014457 -0.000434794 -0.000529348 11 6 -0.004239980 0.001201079 -0.000275947 12 1 0.002994479 -0.000511574 0.000669667 13 1 0.001027226 0.000319585 -0.000109120 14 1 0.000539455 -0.000412182 0.000163937 15 1 -0.000275092 0.000253933 -0.000019427 16 1 -0.000234236 0.000068477 0.000180687 ------------------------------------------------------------------- Cartesian Forces: Max 0.019761792 RMS 0.004262145 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45518 # 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 -1.276007 1.195347 -0.309195 2 6 0 -1.417366 0.029556 0.289008 3 6 0 -0.763531 -1.223579 -0.220461 4 1 0 -1.616205 2.111701 0.136672 5 1 0 -0.828214 1.284655 -1.277826 6 1 0 -1.871107 -0.021547 1.263117 7 1 0 -0.805811 -1.272100 -1.301947 8 1 0 -1.240578 -2.111492 0.177287 9 6 0 1.276363 1.194973 0.309183 10 6 0 1.417372 0.029135 -0.289009 11 6 0 0.763168 -1.223801 0.220474 12 1 0 1.616831 2.111222 -0.136694 13 1 0 0.828601 1.284424 1.277816 14 1 0 1.871093 -0.022111 -1.263121 15 1 0 0.805434 -1.272320 1.301961 16 1 0 1.239954 -2.111859 -0.177263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 C 2.474208 1.502466 0.000000 4 H 1.074354 2.097158 3.461024 0.000000 5 H 1.070860 2.092210 2.722764 1.818169 0.000000 6 H 2.075364 1.075817 2.207399 2.425819 3.041411 7 H 2.700914 2.144631 1.083399 3.765166 2.556967 8 H 3.342619 2.151237 1.083590 4.240059 3.717689 9 C 2.626210 2.935095 3.207972 3.039259 2.637401 10 C 2.935089 2.893068 2.516014 3.704170 2.756219 11 C 3.207967 2.516014 1.589098 4.098049 3.327124 12 H 3.039259 3.704175 4.098053 3.244573 2.821992 13 H 2.637406 2.756230 3.327130 2.821998 3.045709 14 H 3.506624 3.636720 3.077646 4.321321 2.999018 15 H 3.607991 2.767995 2.186732 4.321323 3.982742 16 H 4.157532 3.444476 2.191999 5.108293 4.126120 6 7 8 9 10 6 H 0.000000 7 H 3.046029 0.000000 8 H 2.438127 1.755487 0.000000 9 C 3.506633 3.607997 4.157535 0.000000 10 C 3.636724 2.767996 3.444476 1.317914 0.000000 11 C 3.077649 2.186732 2.191999 2.474208 1.502466 12 H 4.321329 4.321329 5.108296 1.074354 2.097158 13 H 2.999033 3.982750 4.126125 1.070860 2.092210 14 H 4.515079 2.954623 4.015319 2.075364 1.075817 15 H 2.954627 3.062099 2.480981 2.700911 2.144631 16 H 4.015321 2.480981 2.505743 3.342618 2.151237 11 12 13 14 15 11 C 0.000000 12 H 3.461024 0.000000 13 H 2.722764 1.818170 0.000000 14 H 2.207399 2.425819 3.041411 0.000000 15 H 1.083399 3.765163 2.556963 3.046030 0.000000 16 H 1.083590 4.240058 3.717687 2.438128 1.755487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841554 3.7465121 2.3587546 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9245812112 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) = -231.671711373 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.94D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 -0.017453294 -0.000590219 -0.002413941 2 6 -0.002642712 -0.000472227 0.000287641 3 6 0.002512794 0.001348546 -0.000209836 4 1 -0.002601491 -0.000526222 -0.000549742 5 1 -0.001044964 0.000293798 0.000057110 6 1 -0.000484208 -0.000378782 -0.000133577 7 1 0.000203676 0.000267595 -0.000023219 8 1 0.000139981 0.000060780 -0.000212316 9 6 0.017452945 -0.000595416 0.002413882 10 6 0.002642708 -0.000473079 -0.000287526 11 6 -0.002512358 0.001349207 0.000209787 12 1 0.002601327 -0.000526994 0.000549741 13 1 0.001045022 0.000293486 -0.000057126 14 1 0.000484137 -0.000378929 0.000133606 15 1 -0.000203598 0.000267636 0.000023213 16 1 -0.000139964 0.000060819 0.000212305 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453294 RMS 0.003738106 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.76932 # 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 -1.304413 1.194215 -0.313002 2 6 0 -1.422275 0.028515 0.289392 3 6 0 -0.759998 -1.221172 -0.221094 4 1 0 -1.667054 2.104183 0.128108 5 1 0 -0.848872 1.290082 -1.277603 6 1 0 -1.880764 -0.028872 1.260964 7 1 0 -0.802084 -1.266472 -1.302820 8 1 0 -1.238216 -2.110425 0.172659 9 6 0 1.304769 1.193833 0.312990 10 6 0 1.422282 0.028093 -0.289394 11 6 0 0.759636 -1.221393 0.221107 12 1 0 1.667678 2.103690 -0.128130 13 1 0 0.849261 1.289845 1.277592 14 1 0 1.880748 -0.029440 -1.260967 15 1 0 0.801709 -1.266692 1.302834 16 1 0 1.237593 -2.110791 -0.172635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 C 2.477686 1.503638 0.000000 4 H 1.074304 2.096265 3.464489 0.000000 5 H 1.071057 2.091845 2.725896 1.818847 0.000000 6 H 2.074967 1.075851 2.207757 2.424657 3.041177 7 H 2.699454 2.144008 1.083492 3.762585 2.557107 8 H 3.340792 2.150017 1.083745 4.236604 3.717297 9 C 2.683225 2.965686 3.221919 3.113623 2.679071 10 C 2.965680 2.902843 2.515487 3.745457 2.779805 11 C 3.221915 2.515487 1.582666 4.117880 3.337805 12 H 3.113623 3.745462 4.117883 3.344561 2.883794 13 H 2.679075 2.779814 3.337811 2.883799 3.068009 14 H 3.541358 3.649238 3.078166 4.366781 3.031871 15 H 3.619770 2.765996 2.182512 4.340227 3.990008 16 H 4.171877 3.444561 2.187268 5.127712 4.140077 6 7 8 9 10 6 H 0.000000 7 H 3.044370 0.000000 8 H 2.435187 1.754852 0.000000 9 C 3.541367 3.619775 4.171880 0.000000 10 C 3.649241 2.765996 3.444561 1.317431 0.000000 11 C 3.078168 2.182512 2.187268 2.477686 1.503638 12 H 4.366788 4.340232 5.127715 1.074304 2.096265 13 H 3.031884 3.990016 4.140081 1.071057 2.091845 14 H 4.528698 2.954588 4.014190 2.074967 1.075851 15 H 2.954591 3.059671 2.480016 2.699452 2.144008 16 H 4.014192 2.480016 2.499772 3.340791 2.150017 11 12 13 14 15 11 C 0.000000 12 H 3.464489 0.000000 13 H 2.725896 1.818847 0.000000 14 H 2.207757 2.424657 3.041177 0.000000 15 H 1.083492 3.762583 2.557103 3.044371 0.000000 16 H 1.083745 4.236603 3.717296 2.435188 1.754852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942099 3.6790362 2.3352794 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4011786471 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) = -231.674222836 A.U. after 10 cycles Convg = 0.8189D-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 2.41D+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= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.85D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 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 -0.015376091 -0.000659488 -0.001844345 2 6 -0.003012721 -0.000498845 0.000111256 3 6 0.001604343 0.001429717 -0.000498488 4 1 -0.002224688 -0.000505619 -0.000433542 5 1 -0.001021220 0.000258178 0.000024238 6 1 -0.000429404 -0.000346817 -0.000106319 7 1 0.000172071 0.000272875 -0.000047407 8 1 0.000098865 0.000053078 -0.000234593 9 6 0.015375753 -0.000664063 0.001844300 10 6 0.003012679 -0.000499797 -0.000111166 11 6 -0.001603882 0.001430122 0.000498448 12 1 0.002224530 -0.000506280 0.000433542 13 1 0.001021273 0.000257874 -0.000024252 14 1 0.000429332 -0.000346948 0.000106342 15 1 -0.000171989 0.000272909 0.000047402 16 1 -0.000098851 0.000053105 0.000234583 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376091 RMS 0.003300604 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08354 # 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 -1.332759 1.192843 -0.316316 2 6 0 -1.428321 0.027290 0.289547 3 6 0 -0.757311 -1.218323 -0.222272 4 1 0 -1.716389 2.096053 0.120762 5 1 0 -0.871558 1.295439 -1.277771 6 1 0 -1.890385 -0.036511 1.259068 7 1 0 -0.798278 -1.260017 -1.304266 8 1 0 -1.236153 -2.109402 0.166967 9 6 0 1.333114 1.192453 0.316304 10 6 0 1.428328 0.026866 -0.289548 11 6 0 0.756950 -1.218543 0.222285 12 1 0 1.717011 2.095545 -0.120784 13 1 0 0.871947 1.295194 1.277760 14 1 0 1.890367 -0.037081 -1.259071 15 1 0 0.797904 -1.260236 1.304279 16 1 0 1.235530 -2.109768 -0.166942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 C 2.480667 1.504581 0.000000 4 H 1.074242 2.095531 3.467361 0.000000 5 H 1.071275 2.091572 2.728760 1.819510 0.000000 6 H 2.074630 1.075892 2.207918 2.423601 3.040995 7 H 2.697821 2.143444 1.083572 3.759899 2.556644 8 H 3.338820 2.148816 1.083890 4.233039 3.716603 9 C 2.739907 2.997307 3.236014 3.186566 2.722547 10 C 2.997302 2.914755 2.516354 3.786705 2.806303 11 C 3.236010 2.516354 1.578169 4.136939 3.349972 12 H 3.186566 3.786709 4.136942 3.441886 2.946095 13 H 2.722551 2.806311 3.349977 2.946100 3.093631 14 H 3.576318 3.662793 3.079040 4.411677 3.066625 15 H 3.630930 2.764685 2.179635 4.357415 3.998195 16 H 4.186366 3.445505 2.183839 5.146410 4.155622 6 7 8 9 10 6 H 0.000000 7 H 3.043081 0.000000 8 H 2.432608 1.754342 0.000000 9 C 3.576325 3.630935 4.186369 0.000000 10 C 3.662797 2.764686 3.445505 1.317086 0.000000 11 C 3.079042 2.179635 2.183838 2.480667 1.504581 12 H 4.411684 4.357419 5.146412 1.074242 2.095531 13 H 3.066638 3.998201 4.155626 1.071275 2.091572 14 H 4.542588 2.954053 4.012883 2.074630 1.075892 15 H 2.954055 3.058153 2.480313 2.697819 2.143444 16 H 4.012884 2.480313 2.494136 3.338819 2.148816 11 12 13 14 15 11 C 0.000000 12 H 3.467361 0.000000 13 H 2.728760 1.819511 0.000000 14 H 2.207918 2.423602 3.040995 0.000000 15 H 1.083572 3.759897 2.556640 3.043082 0.000000 16 H 1.083890 4.233038 3.716602 2.432609 1.754342 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062997 3.6098732 2.3111129 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 228.8566963747 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) = -231.676437145 A.U. after 10 cycles Convg = 0.7650D-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= 2.14D+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= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.86D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 -0.013518315 -0.000702663 -0.001382947 2 6 -0.003139269 -0.000519676 -0.000012203 3 6 0.001128853 0.001468186 -0.000687349 4 1 -0.001889706 -0.000468377 -0.000330572 5 1 -0.000973050 0.000222067 0.000004582 6 1 -0.000373425 -0.000318359 -0.000083555 7 1 0.000162234 0.000274680 -0.000062067 8 1 0.000083296 0.000046958 -0.000251861 9 6 0.013517990 -0.000706682 0.001382914 10 6 0.003139198 -0.000520657 0.000012274 11 6 -0.001128383 0.001468462 0.000687317 12 1 0.001889560 -0.000468937 0.000330573 13 1 0.000973096 0.000221778 -0.000004594 14 1 0.000373355 -0.000318473 0.000083573 15 1 -0.000162151 0.000274714 0.000062062 16 1 -0.000083283 0.000046981 0.000251851 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518315 RMS 0.002919039 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39779 # 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 -1.361000 1.191246 -0.319147 2 6 0 -1.435238 0.025868 0.289500 3 6 0 -0.755062 -1.215043 -0.223970 4 1 0 -1.764024 2.087465 0.114696 5 1 0 -0.895942 1.300657 -1.278246 6 1 0 -1.899756 -0.044497 1.257445 7 1 0 -0.794044 -1.252675 -1.306258 8 1 0 -1.234101 -2.108423 0.160103 9 6 0 1.361355 1.190847 0.319136 10 6 0 1.435244 0.025442 -0.289502 11 6 0 0.754702 -1.215263 0.223983 12 1 0 1.764643 2.086943 -0.114718 13 1 0 0.896332 1.300405 1.278235 14 1 0 1.899737 -0.045070 -1.257448 15 1 0 0.793673 -1.252893 1.306272 16 1 0 1.233478 -2.108788 -0.160079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 C 2.483233 1.505374 0.000000 4 H 1.074178 2.094956 3.469764 0.000000 5 H 1.071504 2.091353 2.731317 1.820144 0.000000 6 H 2.074358 1.075939 2.207961 2.422718 3.040856 7 H 2.696030 2.142953 1.083644 3.757195 2.555518 8 H 3.336705 2.147649 1.084029 4.229463 3.715511 9 C 2.796180 3.029685 3.249999 3.257869 2.767503 10 C 3.029680 2.928295 2.518042 3.827615 2.835175 11 C 3.249995 2.518042 1.574817 4.154989 3.363207 12 H 3.257869 3.827619 4.154992 3.536117 3.008447 13 H 2.767507 2.835183 3.363213 3.008452 3.122153 14 H 3.611273 3.676974 3.079752 4.455741 3.102778 15 H 3.641211 2.763530 2.177533 4.372603 4.006887 16 H 4.200815 3.446872 2.181090 5.164210 4.172414 6 7 8 9 10 6 H 0.000000 7 H 3.042182 0.000000 8 H 2.430441 1.753902 0.000000 9 C 3.611280 3.641216 4.200817 0.000000 10 C 3.676977 2.763531 3.446872 1.316841 0.000000 11 C 3.079754 2.177534 2.181090 2.483233 1.505374 12 H 4.455748 4.372608 5.164212 1.074178 2.094956 13 H 3.102789 4.006893 4.172418 1.071504 2.091353 14 H 4.556405 2.952482 4.010962 2.074358 1.075939 15 H 2.952484 3.057149 2.481431 2.696028 2.142953 16 H 4.010964 2.481432 2.488266 3.336704 2.147649 11 12 13 14 15 11 C 0.000000 12 H 3.469764 0.000000 13 H 2.731316 1.820144 0.000000 14 H 2.207961 2.422718 3.040856 0.000000 15 H 1.083644 3.757193 2.555514 3.042182 0.000000 16 H 1.084029 4.229463 3.715510 2.430442 1.753902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203559 3.5404128 2.2867302 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 228.3071278728 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) = -231.678389117 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.86D-08. Inverted reduced A of dimension 313 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 -0.011864097 -0.000725274 -0.001012998 2 6 -0.003077084 -0.000530813 -0.000097373 3 6 0.000866990 0.001469830 -0.000828101 4 1 -0.001601486 -0.000426274 -0.000243354 5 1 -0.000912969 0.000189363 -0.000006900 6 1 -0.000315681 -0.000292436 -0.000064562 7 1 0.000162250 0.000275176 -0.000071637 8 1 0.000076573 0.000042958 -0.000266911 9 6 0.011863787 -0.000728800 0.001012974 10 6 0.003076992 -0.000531768 0.000097429 11 6 -0.000866523 0.001470040 0.000828073 12 1 0.001601353 -0.000426749 0.000243355 13 1 0.000913009 0.000189092 0.000006891 14 1 0.000315613 -0.000292533 0.000064576 15 1 -0.000162166 0.000275212 0.000071633 16 1 -0.000076561 0.000042979 0.000266903 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864097 RMS 0.002579697 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71206 # 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 -1.389111 1.189434 -0.321517 2 6 0 -1.442756 0.024245 0.289277 3 6 0 -0.753023 -1.211354 -0.226216 4 1 0 -1.809962 2.078508 0.109939 5 1 0 -0.921828 1.305726 -1.278983 6 1 0 -1.908610 -0.052844 1.256122 7 1 0 -0.789149 -1.244354 -1.308822 8 1 0 -1.231973 -2.107475 0.151914 9 6 0 1.389465 1.189027 0.321505 10 6 0 1.442762 0.023817 -0.289278 11 6 0 0.752664 -1.211573 0.226229 12 1 0 1.810578 2.077972 -0.109961 13 1 0 0.922219 1.305467 1.278972 14 1 0 1.908589 -0.053420 -1.256124 15 1 0 0.788781 -1.244571 1.308836 16 1 0 1.231350 -2.107839 -0.151890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 C 2.485453 1.506045 0.000000 4 H 1.074114 2.094516 3.471788 0.000000 5 H 1.071737 2.091172 2.733588 1.820735 0.000000 6 H 2.074145 1.075989 2.207907 2.422009 3.040758 7 H 2.694078 2.142538 1.083711 3.754511 2.553704 8 H 3.334432 2.146515 1.084163 4.225906 3.713974 9 C 2.852011 3.062554 3.263753 3.327502 2.813762 10 C 3.062550 2.942948 2.520137 3.867989 2.866024 11 C 3.263750 2.520137 1.572196 4.171954 3.377334 12 H 3.327501 3.867993 4.171957 3.627212 3.070671 13 H 2.813766 2.866031 3.377338 3.070675 3.153355 14 H 3.645958 3.691316 3.079886 4.498763 3.139914 15 H 3.650431 2.762092 2.175924 4.385621 4.015844 16 H 4.215164 3.448370 2.178749 5.181084 4.190340 6 7 8 9 10 6 H 0.000000 7 H 3.041682 0.000000 8 H 2.428708 1.753516 0.000000 9 C 3.645964 3.650435 4.215166 0.000000 10 C 3.691319 2.762093 3.448371 1.316667 0.000000 11 C 3.079888 2.175924 2.178749 2.485453 1.506045 12 H 4.498768 4.385625 5.181086 1.074114 2.094516 13 H 3.139925 4.015850 4.190343 1.071737 2.091172 14 H 4.569726 2.949389 4.008097 2.074145 1.075989 15 H 2.949392 3.056468 2.483247 2.694076 2.142538 16 H 4.008099 2.483247 2.481986 3.334432 2.146515 11 12 13 14 15 11 C 0.000000 12 H 3.471788 0.000000 13 H 2.733588 1.820735 0.000000 14 H 2.207907 2.422009 3.040758 0.000000 15 H 1.083711 3.754510 2.553702 3.041683 0.000000 16 H 1.084163 4.225906 3.713972 2.428709 1.753516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362698 3.4715951 2.2624670 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 227.7629400074 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) = -231.680108739 A.U. after 10 cycles Convg = 0.6670D-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= 2.13D+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= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 -0.010396784 -0.000731077 -0.000718958 2 6 -0.002886482 -0.000529078 -0.000156803 3 6 0.000712831 0.001438322 -0.000940617 4 1 -0.001356338 -0.000384594 -0.000171003 5 1 -0.000848983 0.000160925 -0.000013553 6 1 -0.000257026 -0.000267741 -0.000048485 7 1 0.000165902 0.000274524 -0.000077547 8 1 0.000071833 0.000040958 -0.000280269 9 6 0.010396490 -0.000734166 0.000718941 10 6 0.002886378 -0.000529970 0.000156848 11 6 -0.000712378 0.001438497 0.000940592 12 1 0.001356219 -0.000384997 0.000171005 13 1 0.000849018 0.000160673 0.000013545 14 1 0.000256962 -0.000267820 0.000048496 15 1 -0.000165818 0.000274564 0.000077543 16 1 -0.000071821 0.000040979 0.000280263 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396784 RMS 0.002276142 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02634 # 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 -1.417077 1.187420 -0.323447 2 6 0 -1.450626 0.022428 0.288890 3 6 0 -0.751059 -1.207287 -0.229055 4 1 0 -1.854262 2.069232 0.106511 5 1 0 -0.949118 1.310658 -1.279974 6 1 0 -1.916653 -0.061538 1.255136 7 1 0 -0.783427 -1.234971 -1.311992 8 1 0 -1.229772 -2.106545 0.142239 9 6 0 1.417430 1.187004 0.323435 10 6 0 1.450631 0.021997 -0.288891 11 6 0 0.750701 -1.207506 0.229068 12 1 0 1.854875 2.068683 -0.106533 13 1 0 0.949510 1.310391 1.279963 14 1 0 1.916630 -0.062116 -1.255138 15 1 0 0.783061 -1.235187 1.312006 16 1 0 1.229150 -2.106909 -0.142216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 C 2.487390 1.506606 0.000000 4 H 1.074052 2.094180 3.473505 0.000000 5 H 1.071969 2.091024 2.735636 1.821280 0.000000 6 H 2.073981 1.076041 2.207753 2.421449 3.040696 7 H 2.691972 2.142202 1.083775 3.751879 2.551217 8 H 3.331989 2.145416 1.084293 4.222366 3.711972 9 C 2.907384 3.095670 3.277227 3.395489 2.861251 10 C 3.095667 2.958230 2.522332 3.907663 2.898566 11 C 3.277224 2.522332 1.570082 4.187823 3.392306 12 H 3.395489 3.907666 4.187825 3.715249 3.132721 13 H 2.861255 2.898573 3.392310 3.132725 3.187172 14 H 3.680080 3.705345 3.079095 4.540524 3.177678 15 H 3.658460 2.760022 2.174665 4.396348 4.024938 16 H 4.229416 3.449801 2.176715 5.197061 4.209407 6 7 8 9 10 6 H 0.000000 7 H 3.041594 0.000000 8 H 2.427426 1.753184 0.000000 9 C 3.680086 3.658464 4.229418 0.000000 10 C 3.705348 2.760022 3.449801 1.316544 0.000000 11 C 3.079097 2.174665 2.176715 2.487390 1.506606 12 H 4.540530 4.396351 5.197063 1.074052 2.094180 13 H 3.177687 4.024943 4.209410 1.071969 2.091024 14 H 4.582089 2.944339 4.004023 2.073981 1.076041 15 H 2.944341 3.056019 2.485783 2.691970 2.142202 16 H 4.004025 2.485783 2.475321 3.331988 2.145416 11 12 13 14 15 11 C 0.000000 12 H 3.473505 0.000000 13 H 2.735636 1.821280 0.000000 14 H 2.207753 2.421449 3.040696 0.000000 15 H 1.083775 3.751878 2.551214 3.041595 0.000000 16 H 1.084293 4.222366 3.711970 2.427427 1.753184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538956 3.4040745 2.2385651 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 227.2310218193 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) = -231.681622634 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.40D+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= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.83D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 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 -0.009099279 -0.000724291 -0.000487889 2 6 -0.002619132 -0.000513971 -0.000199471 3 6 0.000616816 0.001379884 -0.001029231 4 1 -0.001148455 -0.000345346 -0.000111780 5 1 -0.000785555 0.000136277 -0.000017179 6 1 -0.000199298 -0.000243474 -0.000035026 7 1 0.000169987 0.000272111 -0.000079866 8 1 0.000067319 0.000040775 -0.000291094 9 6 0.009099001 -0.000726994 0.000487878 10 6 0.002619022 -0.000514777 0.000199507 11 6 -0.000616385 0.001380039 0.001029209 12 1 0.001148348 -0.000345687 0.000111783 13 1 0.000785584 0.000136044 0.000017173 14 1 0.000199238 -0.000243536 0.000035035 15 1 -0.000169904 0.000272154 0.000079863 16 1 -0.000067307 0.000040795 0.000291089 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099279 RMS 0.002004721 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34062 # 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 -1.444881 1.185211 -0.324965 2 6 0 -1.458626 0.020430 0.288343 3 6 0 -0.749081 -1.202880 -0.232524 4 1 0 -1.896988 2.059675 0.104424 5 1 0 -0.977765 1.315458 -1.281232 6 1 0 -1.923598 -0.070537 1.254527 7 1 0 -0.776763 -1.224469 -1.315791 8 1 0 -1.227532 -2.105615 0.130956 9 6 0 1.445233 1.184788 0.324953 10 6 0 1.458631 0.019997 -0.288344 11 6 0 0.748724 -1.203098 0.232537 12 1 0 1.897598 2.059113 -0.104445 13 1 0 0.978159 1.315182 1.281220 14 1 0 1.923572 -0.071118 -1.254528 15 1 0 0.776400 -1.224682 1.315804 16 1 0 1.226909 -2.105978 -0.130933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 C 2.489109 1.507065 0.000000 4 H 1.073993 2.093921 3.474980 0.000000 5 H 1.072197 2.090906 2.737537 1.821776 0.000000 6 H 2.073854 1.076097 2.207490 2.421001 3.040666 7 H 2.689735 2.141952 1.083835 3.749334 2.548102 8 H 3.329361 2.144352 1.084419 4.218828 3.709501 9 C 2.962289 3.128813 3.290403 3.461864 2.909953 10 C 3.128809 2.973711 2.524388 3.946483 2.932588 11 C 3.290400 2.524388 1.568344 4.202605 3.408135 12 H 3.461863 3.946486 4.202607 3.800330 3.194615 13 H 2.909956 2.932594 3.408139 3.194618 3.223631 14 H 3.713345 3.718616 3.077085 4.580798 3.215753 15 H 3.665215 2.757050 2.173680 4.404707 4.034105 16 H 4.243588 3.451016 2.174958 5.212177 4.229658 6 7 8 9 10 6 H 0.000000 7 H 3.041927 0.000000 8 H 2.426615 1.752908 0.000000 9 C 3.713350 3.665218 4.243590 0.000000 10 C 3.718618 2.757051 3.451016 1.316454 0.000000 11 C 3.077087 2.173680 2.174958 2.489109 1.507065 12 H 4.580802 4.404710 5.212179 1.073993 2.093921 13 H 3.215762 4.034110 4.229661 1.072197 2.090906 14 H 4.593046 2.936968 3.998525 2.073854 1.076097 15 H 2.936971 3.055749 2.489106 2.689734 2.141951 16 H 3.998526 2.489106 2.468373 3.329360 2.144352 11 12 13 14 15 11 C 0.000000 12 H 3.474980 0.000000 13 H 2.737537 1.821776 0.000000 14 H 2.207490 2.421001 3.040666 0.000000 15 H 1.083835 3.749334 2.548100 3.041927 0.000000 16 H 1.084419 4.218828 3.709500 2.426616 1.752908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730775 3.3383163 2.2152052 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 226.7161370900 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) = -231.682954714 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.40D+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= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.79D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 -0.007954584 -0.000709249 -0.000309503 2 6 -0.002315247 -0.000486606 -0.000230726 3 6 0.000553691 0.001302069 -0.001092267 4 1 -0.000972324 -0.000309292 -0.000064217 5 1 -0.000724704 0.000114551 -0.000018515 6 1 -0.000144729 -0.000219304 -0.000024358 7 1 0.000172614 0.000267255 -0.000078290 8 1 0.000063120 0.000042282 -0.000298112 9 6 0.007954324 -0.000711611 0.000309496 10 6 0.002315137 -0.000487317 0.000230755 11 6 -0.000553287 0.001302214 0.001092248 12 1 0.000972228 -0.000309580 0.000064219 13 1 0.000724728 0.000114337 0.000018510 14 1 0.000144673 -0.000219349 0.000024365 15 1 -0.000172533 0.000267300 0.000078287 16 1 -0.000063108 0.000042301 0.000298107 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954584 RMS 0.001762748 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65490 # 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 -1.472508 1.182814 -0.326105 2 6 0 -1.466572 0.018274 0.287639 3 6 0 -0.747027 -1.198169 -0.236640 4 1 0 -1.938204 2.049861 0.103662 5 1 0 -1.007740 1.320117 -1.282776 6 1 0 -1.929202 -0.079773 1.254319 7 1 0 -0.769098 -1.212832 -1.320209 8 1 0 -1.225277 -2.104662 0.118008 9 6 0 1.472859 1.182382 0.326093 10 6 0 1.466576 0.017838 -0.287640 11 6 0 0.746672 -1.198387 0.236653 12 1 0 1.938811 2.049287 -0.103684 13 1 0 1.008134 1.319833 1.282764 14 1 0 1.929175 -0.080355 -1.254320 15 1 0 0.768739 -1.213043 1.320222 16 1 0 1.224655 -2.105024 -0.117985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 C 2.490664 1.507431 0.000000 4 H 1.073938 2.093712 3.476264 0.000000 5 H 1.072418 2.090819 2.739368 1.822224 0.000000 6 H 2.073749 1.076155 2.207104 2.420627 3.040664 7 H 2.687405 2.141790 1.083893 3.746916 2.544442 8 H 3.326538 2.143328 1.084540 4.215273 3.706566 9 C 3.016712 3.161785 3.303269 3.526662 2.959865 10 C 3.161782 2.989030 2.526126 3.984314 2.967906 11 C 3.303267 2.526126 1.566889 4.216320 3.424834 12 H 3.526662 3.984317 4.216322 3.882556 3.256395 13 H 2.959868 2.967912 3.424837 3.256399 3.262781 14 H 3.745481 3.730745 3.073635 4.619367 3.253859 15 H 3.670656 2.752996 2.172921 4.410681 4.043313 16 H 4.257685 3.451902 2.173475 5.226459 4.251108 6 7 8 9 10 6 H 0.000000 7 H 3.042673 0.000000 8 H 2.426290 1.752692 0.000000 9 C 3.745486 3.670659 4.257687 0.000000 10 C 3.730747 2.752996 3.451902 1.316385 0.000000 11 C 3.073637 2.172921 2.173475 2.490664 1.507431 12 H 4.619372 4.410683 5.226461 1.073938 2.093712 13 H 3.253867 4.043317 4.251111 1.072418 2.090819 14 H 4.602210 2.927033 3.991449 2.073749 1.076155 15 H 2.927035 3.055621 2.493271 2.687404 2.141790 16 H 3.991451 2.493271 2.461273 3.326538 2.143328 11 12 13 14 15 11 C 0.000000 12 H 3.476264 0.000000 13 H 2.739368 1.822224 0.000000 14 H 2.207104 2.420627 3.040664 0.000000 15 H 1.083893 3.746916 2.544440 3.042673 0.000000 16 H 1.084540 4.215273 3.706565 2.426291 1.752692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936760 3.2746393 2.1925204 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 226.2216488577 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) = -231.684126427 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.40D+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= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 -0.006946359 -0.000689565 -0.000175730 2 6 -0.002004710 -0.000448630 -0.000253127 3 6 0.000508705 0.001211931 -0.001126455 4 1 -0.000823232 -0.000276757 -0.000027301 5 1 -0.000666957 0.000094920 -0.000017753 6 1 -0.000095470 -0.000195170 -0.000016809 7 1 0.000172517 0.000259432 -0.000072644 8 1 0.000059683 0.000045312 -0.000300107 9 6 0.006946115 -0.000691627 0.000175726 10 6 0.002004605 -0.000449244 0.000253150 11 6 -0.000508331 0.001212069 0.001126437 12 1 0.000823147 -0.000277001 0.000027304 13 1 0.000666977 0.000094723 0.000017749 14 1 0.000095421 -0.000195200 0.000016815 15 1 -0.000172439 0.000259479 0.000072641 16 1 -0.000059670 0.000045330 0.000300104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946359 RMS 0.001547759 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96917 # 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 -1.499942 1.180228 -0.326910 2 6 0 -1.474318 0.015988 0.286777 3 6 0 -0.744857 -1.193190 -0.241385 4 1 0 -1.977986 2.039810 0.104165 5 1 0 -1.038994 1.324604 -1.284625 6 1 0 -1.933305 -0.089156 1.254517 7 1 0 -0.760439 -1.200098 -1.325199 8 1 0 -1.223021 -2.103652 0.103434 9 6 0 1.500292 1.179788 0.326898 10 6 0 1.474322 0.015550 -0.286778 11 6 0 0.744504 -1.193407 0.241397 12 1 0 1.978589 2.039224 -0.104187 13 1 0 1.039390 1.324310 1.284613 14 1 0 1.933275 -0.089739 -1.254518 15 1 0 0.760083 -1.200307 1.325211 16 1 0 1.222399 -2.104014 -0.103411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 C 2.492104 1.507707 0.000000 4 H 1.073887 2.093533 3.477399 0.000000 5 H 1.072630 2.090762 2.741196 1.822625 0.000000 6 H 2.073657 1.076218 2.206586 2.420289 3.040683 7 H 2.685032 2.141718 1.083948 3.744663 2.540346 8 H 3.323515 2.142345 1.084657 4.211680 3.703176 9 C 3.070647 3.194424 3.315821 3.589939 3.010972 10 C 3.194422 3.003905 2.527424 4.021056 3.004343 11 C 3.315819 2.527423 1.565655 4.229004 3.442382 12 H 3.589939 4.021058 4.229006 3.962057 3.318121 13 H 3.010975 3.004348 3.442385 3.318125 3.304643 14 H 3.776275 3.741452 3.068621 4.656067 3.291756 15 H 3.674802 2.747775 2.172354 4.414333 4.052543 16 H 4.271690 3.452382 2.172265 5.239926 4.273709 6 7 8 9 10 6 H 0.000000 7 H 3.043804 0.000000 8 H 2.426456 1.752536 0.000000 9 C 3.776279 3.674804 4.271692 0.000000 10 C 3.741453 2.747776 3.452382 1.316329 0.000000 11 C 3.068622 2.172354 2.172265 2.492104 1.507707 12 H 4.656071 4.414335 5.239927 1.073887 2.093533 13 H 3.291763 4.052546 4.273711 1.072630 2.090762 14 H 4.609306 2.914444 3.982723 2.073657 1.076218 15 H 2.914446 3.055595 2.498294 2.685031 2.141718 16 H 3.982724 2.498294 2.454152 3.323514 2.142345 11 12 13 14 15 11 C 0.000000 12 H 3.477399 0.000000 13 H 2.741196 1.822625 0.000000 14 H 2.206586 2.420289 3.040683 0.000000 15 H 1.083948 3.744663 2.540344 3.043804 0.000000 16 H 1.084657 4.211680 3.703175 2.426457 1.752536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155850 3.2132276 2.1705961 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 225.7497011939 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) = -231.685156766 A.U. after 10 cycles Convg = 0.4775D-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= 2.11D+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= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-15 1.68D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 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 -0.006059131 -0.000667730 -0.000080101 2 6 -0.001708658 -0.000401759 -0.000267569 3 6 0.000472277 0.001115141 -0.001128983 4 1 -0.000697159 -0.000247833 -0.000000268 5 1 -0.000612050 0.000076762 -0.000014986 6 1 -0.000053253 -0.000171150 -0.000012553 7 1 0.000168852 0.000248300 -0.000063146 8 1 0.000057285 0.000049533 -0.000296126 9 6 0.006058901 -0.000669528 0.000080099 10 6 0.001708562 -0.000402281 0.000267587 11 6 -0.000471936 0.001115274 0.001128968 12 1 0.000697083 -0.000248040 0.000000271 13 1 0.000612066 0.000076581 0.000014983 14 1 0.000053209 -0.000171167 0.000012558 15 1 -0.000168778 0.000248347 0.000063144 16 1 -0.000057270 0.000049551 0.000296123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059131 RMS 0.001357186 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.28345 # 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 -1.527176 1.177445 -0.327439 2 6 0 -1.481770 0.013611 0.285764 3 6 0 -0.742554 -1.187976 -0.246699 4 1 0 -2.016437 2.029532 0.105810 5 1 0 -1.071453 1.328861 -1.286790 6 1 0 -1.935847 -0.098575 1.255102 7 1 0 -0.750865 -1.186361 -1.330665 8 1 0 -1.220754 -2.102545 0.087378 9 6 0 1.527525 1.176997 0.327427 10 6 0 1.481773 0.013171 -0.285765 11 6 0 0.742202 -1.188192 0.246711 12 1 0 2.017038 2.028935 -0.105831 13 1 0 1.071849 1.328557 1.286777 14 1 0 1.935815 -0.099159 -1.255102 15 1 0 0.750514 -1.186567 1.330677 16 1 0 1.220133 -2.102906 -0.087355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 C 2.493465 1.507902 0.000000 4 H 1.073840 2.093368 3.478419 0.000000 5 H 1.072830 2.090734 2.743070 1.822983 0.000000 6 H 2.073566 1.076284 2.205935 2.419960 3.040717 7 H 2.682667 2.141728 1.083999 3.742606 2.535950 8 H 3.320287 2.141403 1.084768 4.208030 3.699348 9 C 3.124108 3.226617 3.328059 3.651794 3.063241 10 C 3.226615 3.018150 2.528222 4.056663 3.041718 11 C 3.328057 2.528222 1.564594 4.240718 3.460711 12 H 3.651793 4.056665 4.240720 4.039023 3.379873 13 H 3.063243 3.041723 3.460714 3.379876 3.349177 14 H 3.805599 3.750583 3.062035 4.690810 3.329249 15 H 3.677741 2.741416 2.171950 4.415837 4.061782 16 H 4.285563 3.452411 2.171319 5.252594 4.297329 6 7 8 9 10 6 H 0.000000 7 H 3.045267 0.000000 8 H 2.427104 1.752437 0.000000 9 C 3.805603 3.677743 4.285564 0.000000 10 C 3.750584 2.741416 3.452411 1.316279 0.000000 11 C 3.062036 2.171950 2.171319 2.493465 1.507902 12 H 4.690814 4.415839 5.252595 1.073840 2.093368 13 H 3.329256 4.061786 4.297331 1.072830 2.090734 14 H 4.614205 2.899305 3.972372 2.073566 1.076284 15 H 2.899306 3.055631 2.504138 2.682666 2.141728 16 H 3.972373 2.504138 2.447133 3.320287 2.141403 11 12 13 14 15 11 C 0.000000 12 H 3.478419 0.000000 13 H 2.743070 1.822983 0.000000 14 H 2.205935 2.419960 3.040717 0.000000 15 H 1.083999 3.742605 2.535949 3.045267 0.000000 16 H 1.084768 4.208030 3.699347 2.427105 1.752437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387423 3.1541277 2.1494641 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 225.3011259304 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) = -231.686062174 A.U. after 9 cycles Convg = 0.8033D-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= 2.11D+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= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005278229 -0.000645137 -0.000017149 2 6 -0.001440670 -0.000347679 -0.000274242 3 6 0.000437963 0.001015860 -0.001098631 4 1 -0.000590608 -0.000222390 0.000017677 5 1 -0.000559388 0.000059692 -0.000010499 6 1 -0.000019185 -0.000147384 -0.000011406 7 1 0.000161174 0.000233722 -0.000050527 8 1 0.000055870 0.000054398 -0.000285590 9 6 0.005278012 -0.000646702 0.000017149 10 6 0.001440586 -0.000348118 0.000274258 11 6 -0.000437654 0.001015986 0.001098617 12 1 0.000590540 -0.000222566 -0.000017674 13 1 0.000559400 0.000059527 0.000010496 14 1 0.000019147 -0.000147391 0.000011410 15 1 -0.000161104 0.000233767 0.000050525 16 1 -0.000055854 0.000054416 0.000285588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278229 RMS 0.001188253 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59774 # 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 -1.554220 1.174453 -0.327767 2 6 0 -1.488882 0.011190 0.284612 3 6 0 -0.740119 -1.182553 -0.252479 4 1 0 -2.053704 2.019031 0.108403 5 1 0 -1.105011 1.332810 -1.289275 6 1 0 -1.936882 -0.107901 1.256027 7 1 0 -0.740535 -1.171772 -1.336471 8 1 0 -1.218452 -2.101295 0.070098 9 6 0 1.554568 1.173997 0.327755 10 6 0 1.488884 0.010747 -0.284612 11 6 0 0.739769 -1.182768 0.252492 12 1 0 2.054302 2.018423 -0.108425 13 1 0 1.105408 1.332496 1.289263 14 1 0 1.936847 -0.108486 -1.256028 15 1 0 0.740188 -1.171976 1.336484 16 1 0 1.217831 -2.101655 -0.070075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 C 2.494775 1.508023 0.000000 4 H 1.073798 2.093204 3.479351 0.000000 5 H 1.073016 2.090732 2.745021 1.823301 0.000000 6 H 2.073468 1.076353 2.205155 2.419614 3.040761 7 H 2.680362 2.141806 1.084046 3.740763 2.531403 8 H 3.316860 2.140500 1.084871 4.204307 3.695110 9 C 3.177148 3.258308 3.339998 3.712388 3.116628 10 C 3.258305 3.031684 2.528528 4.091161 3.079852 11 C 3.339996 2.528528 1.563670 4.251561 3.479711 12 H 3.712388 4.091163 4.251563 4.113725 3.441763 13 H 3.116630 3.079856 3.479714 3.441765 3.396293 14 H 3.833425 3.758126 3.053993 4.723611 3.366205 15 H 3.679642 2.734057 2.171687 4.415489 4.071034 16 H 4.299250 3.451987 2.170619 5.264490 4.321758 6 7 8 9 10 6 H 0.000000 7 H 3.046985 0.000000 8 H 2.428207 1.752385 0.000000 9 C 3.833428 3.679644 4.299251 0.000000 10 C 3.758128 2.734057 3.451987 1.316229 0.000000 11 C 3.053995 2.171687 2.170619 2.494775 1.508023 12 H 4.723614 4.415491 5.264491 1.073798 2.093204 13 H 3.366211 4.071037 4.321760 1.073016 2.090732 14 H 4.616947 2.881913 3.960531 2.073468 1.076353 15 H 2.881914 3.055688 2.510705 2.680361 2.141806 16 H 3.960532 2.510705 2.440312 3.316859 2.140500 11 12 13 14 15 11 C 0.000000 12 H 3.479351 0.000000 13 H 2.745021 1.823301 0.000000 14 H 2.205155 2.419614 3.040761 0.000000 15 H 1.084046 3.740762 2.531402 3.046985 0.000000 16 H 1.084871 4.204307 3.695109 2.428207 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631342 3.0972494 2.1290974 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 224.8753182094 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) = -231.686856525 A.U. after 9 cycles Convg = 0.6166D-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= 2.10D+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= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 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 -0.004589744 -0.000622407 0.000018056 2 6 -0.001207712 -0.000287997 -0.000273234 3 6 0.000401549 0.000916949 -0.001036505 4 1 -0.000500402 -0.000200048 0.000027567 5 1 -0.000508441 0.000043499 -0.000004888 6 1 0.000006430 -0.000124024 -0.000012744 7 1 0.000149469 0.000215804 -0.000035993 8 1 0.000055081 0.000059149 -0.000268409 9 6 0.004589539 -0.000623767 -0.000018055 10 6 0.001207642 -0.000288365 0.000273246 11 6 -0.000401271 0.000917066 0.001036492 12 1 0.000500342 -0.000200197 -0.000027564 13 1 0.000508449 0.000043349 0.000004887 14 1 -0.000006462 -0.000124024 0.000012747 15 1 -0.000149405 0.000215846 0.000035991 16 1 -0.000055064 0.000059167 0.000268407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589744 RMS 0.001038065 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91203 # 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 -1.581107 1.171229 -0.327990 2 6 0 -1.495659 0.008778 0.283341 3 6 0 -0.737576 -1.176945 -0.258585 4 1 0 -2.089974 2.008305 0.111691 5 1 0 -1.139555 1.336345 -1.292096 6 1 0 -1.936550 -0.116990 1.257242 7 1 0 -0.729674 -1.156533 -1.342452 8 1 0 -1.216081 -2.099851 0.051949 9 6 0 1.581454 1.170765 0.327978 10 6 0 1.495660 0.008333 -0.283342 11 6 0 0.737228 -1.177160 0.258598 12 1 0 2.090568 2.007687 -0.111712 13 1 0 1.139953 1.336022 1.292083 14 1 0 1.936513 -0.117575 -1.257242 15 1 0 0.729332 -1.156734 1.342464 16 1 0 1.215461 -2.100210 -0.051926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 C 2.496053 1.508082 0.000000 4 H 1.073761 2.093033 3.480216 0.000000 5 H 1.073187 2.090753 2.747064 1.823580 0.000000 6 H 2.073358 1.076423 2.204263 2.419237 3.040807 7 H 2.678161 2.141935 1.084088 3.739138 2.526852 8 H 3.313240 2.139631 1.084967 4.200501 3.690496 9 C 3.229873 3.289503 3.351671 3.771954 3.171111 10 C 3.289501 3.044523 2.528407 4.124647 3.118584 11 C 3.351670 2.528407 1.562859 4.261672 3.499239 12 H 3.771954 4.124649 4.261673 4.186507 3.503956 13 H 3.171114 3.118587 3.499242 3.503958 3.445888 14 H 3.859815 3.764195 3.044722 4.754571 3.402542 15 H 3.680755 2.725939 2.171540 4.413702 4.080330 16 H 4.312692 3.451145 2.170134 5.275658 4.346727 6 7 8 9 10 6 H 0.000000 7 H 3.048870 0.000000 8 H 2.429721 1.752368 0.000000 9 C 3.859818 3.680756 4.312693 0.000000 10 C 3.764196 2.725939 3.451145 1.316177 0.000000 11 C 3.044724 2.171540 2.170134 2.496053 1.508082 12 H 4.754574 4.413703 5.275659 1.073761 2.093033 13 H 3.402548 4.080332 4.346729 1.073187 2.090753 14 H 4.617711 2.862735 3.947436 2.073358 1.076423 15 H 2.862736 3.055728 2.517843 2.678161 2.141935 16 H 3.947437 2.517843 2.433760 3.313240 2.139631 11 12 13 14 15 11 C 0.000000 12 H 3.480216 0.000000 13 H 2.747064 1.823580 0.000000 14 H 2.204263 2.419237 3.040807 0.000000 15 H 1.084088 3.739137 2.526851 3.048870 0.000000 16 H 1.084967 4.200500 3.690495 2.429721 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887937 3.0423810 2.1094135 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 224.4702700963 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) = -231.687551289 A.U. after 9 cycles Convg = 0.5265D-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= 2.10D+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= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003980606 -0.000599710 0.000030224 2 6 -0.001011011 -0.000224308 -0.000264780 3 6 0.000360887 0.000820220 -0.000946188 4 1 -0.000423793 -0.000180242 0.000030684 5 1 -0.000458801 0.000028099 0.000001065 6 1 0.000024003 -0.000101216 -0.000015656 7 1 0.000134157 0.000194974 -0.000021056 8 1 0.000054324 0.000062972 -0.000245080 9 6 0.003980412 -0.000600889 -0.000030222 10 6 0.001010957 -0.000224616 0.000264790 11 6 -0.000360640 0.000820327 0.000946176 12 1 0.000423739 -0.000180368 -0.000030682 13 1 0.000458805 0.000027964 -0.000001066 14 1 -0.000024028 -0.000101210 0.000015658 15 1 -0.000134099 0.000195012 0.000021054 16 1 -0.000054306 0.000062990 0.000245078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980606 RMS 0.000903820 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.22634 # 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 -1.607894 1.167746 -0.328224 2 6 0 -1.502138 0.006437 0.281984 3 6 0 -0.734969 -1.171174 -0.264848 4 1 0 -2.125462 1.997350 0.115364 5 1 0 -1.174983 1.339333 -1.295286 6 1 0 -1.935050 -0.125673 1.258699 7 1 0 -0.718567 -1.140883 -1.348423 8 1 0 -1.213609 -2.098166 0.033368 9 6 0 1.608240 1.167274 0.328212 10 6 0 1.502139 0.005991 -0.281985 11 6 0 0.734622 -1.171388 0.264860 12 1 0 2.126053 1.996721 -0.115385 13 1 0 1.175381 1.338998 1.295273 14 1 0 1.935011 -0.126257 -1.258699 15 1 0 0.718229 -1.141081 1.348435 16 1 0 1.212989 -2.098525 -0.033346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316122 0.000000 3 C 2.497311 1.508092 0.000000 4 H 1.073727 2.092852 3.481031 0.000000 5 H 1.073342 2.090795 2.749192 1.823824 0.000000 6 H 2.073232 1.076494 2.203285 2.418822 3.040853 7 H 2.676094 2.142092 1.084123 3.737718 2.522421 8 H 3.309440 2.138788 1.085055 4.196601 3.685541 9 C 3.282442 3.320261 3.363136 3.830778 3.226713 10 C 3.320259 3.056754 2.527976 4.157270 3.157778 11 C 3.363135 2.527976 1.562142 4.271221 3.519143 12 H 3.830778 4.157271 4.271222 4.257772 3.566674 13 H 3.226715 3.157782 3.519145 3.566676 3.497886 14 H 3.884894 3.768993 3.034531 4.783847 3.438219 15 H 3.681401 2.717379 2.171491 4.410985 4.089739 16 H 4.325836 3.449958 2.169818 5.286167 4.371929 6 7 8 9 10 6 H 0.000000 7 H 3.050831 0.000000 8 H 2.431593 1.752371 0.000000 9 C 3.884897 3.681403 4.325837 0.000000 10 C 3.768994 2.717379 3.449958 1.316122 0.000000 11 C 3.034532 2.171491 2.169818 2.497311 1.508092 12 H 4.783850 4.410987 5.286168 1.073727 2.092852 13 H 3.438224 4.089741 4.371931 1.073342 2.090795 14 H 4.616781 2.842356 3.933404 2.073232 1.076494 15 H 2.842358 3.055721 2.525354 2.676093 2.142091 16 H 3.933405 2.525354 2.427514 3.309440 2.138788 11 12 13 14 15 11 C 0.000000 12 H 3.481031 0.000000 13 H 2.749192 1.823824 0.000000 14 H 2.203285 2.418822 3.040853 0.000000 15 H 1.084123 3.737718 2.522421 3.050832 0.000000 16 H 1.085055 4.196600 3.685541 2.431594 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157938 2.9892246 2.0902876 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 224.0828523129 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) = -231.688155925 A.U. after 9 cycles Convg = 0.5085D-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= 2.09D+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= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003438929 -0.000577109 0.000024028 2 6 -0.000847488 -0.000158105 -0.000249499 3 6 0.000315490 0.000726779 -0.000833694 4 1 -0.000358280 -0.000162305 0.000028557 5 1 -0.000410453 0.000013444 0.000006548 6 1 0.000034704 -0.000079076 -0.000019120 7 1 0.000116072 0.000171946 -0.000007260 8 1 0.000052952 0.000065101 -0.000216697 9 6 0.003438745 -0.000578126 -0.000024026 10 6 0.000847452 -0.000158363 0.000249507 11 6 -0.000315272 0.000726873 0.000833684 12 1 0.000358232 -0.000162412 -0.000028555 13 1 0.000410453 0.000013323 -0.000006549 14 1 -0.000034724 -0.000079067 0.000019122 15 1 -0.000116021 0.000171979 0.000007259 16 1 -0.000052933 0.000065118 0.000216695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438929 RMS 0.000783082 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54065 # 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 -1.634656 1.163966 -0.328608 2 6 0 -1.508374 0.004241 0.280585 3 6 0 -0.732354 -1.165258 -0.271079 4 1 0 -2.160382 1.986168 0.119076 5 1 0 -1.211224 1.341598 -1.298925 6 1 0 -1.932576 -0.133746 1.260381 7 1 0 -0.707535 -1.125087 -1.354201 8 1 0 -1.211014 -2.096200 0.014844 9 6 0 1.635001 1.163486 0.328596 10 6 0 1.508375 0.003793 -0.280586 11 6 0 0.732009 -1.165471 0.271091 12 1 0 2.160970 1.985528 -0.119097 13 1 0 1.211622 1.341253 1.298912 14 1 0 1.932534 -0.134330 -1.260381 15 1 0 0.707202 -1.125281 1.354213 16 1 0 1.210394 -2.096557 -0.014821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 C 2.498548 1.508068 0.000000 4 H 1.073697 2.092662 3.481806 0.000000 5 H 1.073482 2.090855 2.751383 1.824034 0.000000 6 H 2.073090 1.076563 2.202253 2.418370 3.040894 7 H 2.674165 2.142254 1.084151 3.736472 2.518192 8 H 3.305467 2.137965 1.085136 4.192600 3.680277 9 C 3.335052 3.350666 3.374467 3.889169 3.283525 10 C 3.350664 3.068500 2.527377 4.189191 3.197335 11 C 3.374466 2.527377 1.561508 4.280405 3.539279 12 H 3.889169 4.189192 4.280406 4.327911 3.630197 13 H 3.283527 3.197338 3.539281 3.630199 3.552314 14 H 3.908788 3.772749 3.023766 4.811588 3.473192 15 H 3.681961 2.708741 2.171518 4.407916 4.099389 16 H 4.338639 3.448525 2.169621 5.296103 4.397052 6 7 8 9 10 6 H 0.000000 7 H 3.052790 0.000000 8 H 2.433771 1.752380 0.000000 9 C 3.908790 3.681962 4.338639 0.000000 10 C 3.772750 2.708741 3.448525 1.316064 0.000000 11 C 3.023767 2.171518 2.169621 2.498548 1.508068 12 H 4.811591 4.407917 5.296104 1.073697 2.092662 13 H 3.473196 4.099391 4.397053 1.073482 2.090855 14 H 4.614469 2.821412 3.918804 2.073090 1.076563 15 H 2.821413 3.055648 2.533011 2.674165 2.142254 16 H 3.918805 2.533011 2.421589 3.305467 2.137965 11 12 13 14 15 11 C 0.000000 12 H 3.481806 0.000000 13 H 2.751383 1.824034 0.000000 14 H 2.202253 2.418370 3.040894 0.000000 15 H 1.084151 3.736472 2.518192 3.052790 0.000000 16 H 1.085136 4.192600 3.680277 2.433771 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442324 2.9374486 2.0715772 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 223.7093382399 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) = -231.688678432 A.U. after 9 cycles Convg = 0.5285D-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= 2.09D+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= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 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 -0.002954452 -0.000554799 0.000004158 2 6 -0.000711180 -0.000090719 -0.000228448 3 6 0.000266369 0.000637240 -0.000706808 4 1 -0.000301748 -0.000145560 0.000022847 5 1 -0.000363766 -0.000000534 0.000010996 6 1 0.000040247 -0.000057679 -0.000022314 7 1 0.000096359 0.000147654 0.000004071 8 1 0.000050395 0.000064975 -0.000184845 9 6 0.002954277 -0.000555672 -0.000004155 10 6 0.000711161 -0.000090936 0.000228454 11 6 -0.000266178 0.000637320 0.000706798 12 1 0.000301704 -0.000145650 -0.000022845 13 1 0.000363763 -0.000000641 -0.000010996 14 1 -0.000040261 -0.000057669 0.000022315 15 1 -0.000096315 0.000147681 -0.000004072 16 1 -0.000050376 0.000064991 0.000184844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954452 RMS 0.000673983 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85495 # 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 -1.661470 1.159844 -0.329305 2 6 0 -1.514409 0.002276 0.279203 3 6 0 -0.729803 -1.159220 -0.277081 4 1 0 -2.194913 1.974778 0.122455 5 1 0 -1.248268 1.342913 -1.303154 6 1 0 -1.929254 -0.140957 1.262321 7 1 0 -0.696922 -1.109428 -1.359611 8 1 0 -1.208299 -2.093918 -0.003104 9 6 0 1.661813 1.159356 0.329293 10 6 0 1.514409 0.001826 -0.279203 11 6 0 0.729460 -1.159433 0.277094 12 1 0 2.195497 1.974127 -0.122475 13 1 0 1.248667 1.342557 1.303141 14 1 0 1.929211 -0.141540 -1.262320 15 1 0 0.696594 -1.109619 1.359623 16 1 0 1.207680 -2.094274 0.003127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 C 2.499758 1.508023 0.000000 4 H 1.073669 2.092466 3.482545 0.000000 5 H 1.073607 2.090930 2.753598 1.824212 0.000000 6 H 2.072936 1.076631 2.201205 2.417892 3.040933 7 H 2.672354 2.142401 1.084173 3.735347 2.514188 8 H 3.301323 2.137155 1.085210 4.188490 3.674715 9 C 3.387914 3.380789 3.385752 3.947408 3.341728 10 C 3.380787 3.079863 2.526761 4.220537 3.237186 11 C 3.385751 2.526761 1.560948 4.289422 3.559540 12 H 3.947408 4.220538 4.289423 4.397236 3.694854 13 H 3.341730 3.237189 3.559541 3.694856 3.609357 14 H 3.931552 3.775645 3.012760 4.837850 3.507369 15 H 3.682852 2.700399 2.171605 4.405099 4.109474 16 H 4.351071 3.446957 2.169489 5.305569 4.421799 6 7 8 9 10 6 H 0.000000 7 H 3.054686 0.000000 8 H 2.436212 1.752381 0.000000 9 C 3.931555 3.682854 4.351072 0.000000 10 C 3.775646 2.700399 3.446957 1.316005 0.000000 11 C 3.012761 2.171605 2.169489 2.499758 1.508023 12 H 4.837852 4.405100 5.305569 1.073669 2.092466 13 H 3.507372 4.109476 4.421800 1.073607 2.090930 14 H 4.611026 2.800508 3.904020 2.072936 1.076631 15 H 2.800509 3.055507 2.540568 2.672354 2.142401 16 H 3.904020 2.540568 2.415988 3.301323 2.137155 11 12 13 14 15 11 C 0.000000 12 H 3.482545 0.000000 13 H 2.753598 1.824212 0.000000 14 H 2.201205 2.417892 3.040933 0.000000 15 H 1.084173 3.735347 2.514188 3.054686 0.000000 16 H 1.085210 4.188490 3.674714 2.436213 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742096 2.8867490 2.0531516 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 223.3460877202 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) = -231.689125967 A.U. after 9 cycles Convg = 0.6705D-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= 2.08D+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= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 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 -0.002518971 -0.000533292 -0.000024658 2 6 -0.000595046 -0.000023237 -0.000203181 3 6 0.000215591 0.000551942 -0.000574177 4 1 -0.000252527 -0.000129390 0.000015228 5 1 -0.000319439 -0.000013937 0.000014296 6 1 0.000042618 -0.000037028 -0.000024886 7 1 0.000076316 0.000123114 0.000012031 8 1 0.000046281 0.000062318 -0.000151401 9 6 0.002518804 -0.000534036 0.000024662 10 6 0.000595046 -0.000023418 0.000203186 11 6 -0.000215425 0.000552007 0.000574169 12 1 0.000252488 -0.000129465 -0.000015227 13 1 0.000319432 -0.000014031 -0.000014295 14 1 -0.000042626 -0.000037016 0.000024886 15 1 -0.000076280 0.000123136 -0.000012032 16 1 -0.000046263 0.000062333 0.000151400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518971 RMS 0.000575325 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.16925 # 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 -1.688402 1.155323 -0.330506 2 6 0 -1.520245 0.000648 0.277908 3 6 0 -0.727393 -1.153095 -0.282657 4 1 0 -2.229151 1.963225 0.125117 5 1 0 -1.286180 1.342978 -1.308198 6 1 0 -1.925077 -0.146976 1.264616 7 1 0 -0.687083 -1.094207 -1.364497 8 1 0 -1.205504 -2.091296 -0.019937 9 6 0 1.688744 1.154828 0.330494 10 6 0 1.520245 0.000196 -0.277908 11 6 0 0.727052 -1.153306 0.282669 12 1 0 2.229732 1.962564 -0.125137 13 1 0 1.286579 1.342611 1.308184 14 1 0 1.925032 -0.147557 -1.264615 15 1 0 0.686759 -1.094395 1.364509 16 1 0 1.204886 -2.091651 0.019960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 C 2.500924 1.507969 0.000000 4 H 1.073642 2.092271 3.483246 0.000000 5 H 1.073721 2.091020 2.755785 1.824360 0.000000 6 H 2.072779 1.076696 2.200176 2.417408 3.040973 7 H 2.670612 2.142513 1.084191 3.734276 2.510370 8 H 3.296995 2.136353 1.085280 4.184260 3.668836 9 C 3.441226 3.410646 3.397084 4.005695 3.401600 10 C 3.410645 3.090875 2.526258 4.251339 3.277282 11 C 3.397083 2.526258 1.560450 4.298456 3.579860 12 H 4.005694 4.251339 4.298457 4.465901 3.761005 13 H 3.401602 3.277285 3.579861 3.761006 3.669406 14 H 3.953095 3.777734 3.001783 4.862509 3.540547 15 H 3.684522 2.692710 2.171734 4.403143 4.120271 16 H 4.363116 3.445372 2.169370 5.314667 4.445907 6 7 8 9 10 6 H 0.000000 7 H 3.056487 0.000000 8 H 2.438902 1.752366 0.000000 9 C 3.953097 3.684523 4.363117 0.000000 10 C 3.777734 2.692710 3.445372 1.315948 0.000000 11 C 3.001784 2.171734 2.169370 2.500924 1.507968 12 H 4.862510 4.403144 5.314668 1.073642 2.092271 13 H 3.540550 4.120273 4.445908 1.073721 2.091020 14 H 4.606554 2.780155 3.889421 2.072779 1.076696 15 H 2.780156 3.055309 2.547776 2.670611 2.142513 16 H 3.889421 2.547776 2.410720 3.296995 2.136353 11 12 13 14 15 11 C 0.000000 12 H 3.483246 0.000000 13 H 2.755785 1.824360 0.000000 14 H 2.200176 2.417408 3.040973 0.000000 15 H 1.084191 3.734276 2.510370 3.056487 0.000000 16 H 1.085280 4.184259 3.668835 2.438902 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057978 2.8369112 2.0349227 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 222.9902648421 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) = -231.689505383 A.U. after 9 cycles Convg = 0.7984D-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= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 -0.002126596 -0.000513489 -0.000057787 2 6 -0.000492750 0.000043679 -0.000175805 3 6 0.000165855 0.000471171 -0.000444142 4 1 -0.000209455 -0.000113342 0.000007233 5 1 -0.000278398 -0.000026956 0.000017043 6 1 0.000043721 -0.000017059 -0.000027131 7 1 0.000057217 0.000099287 0.000016202 8 1 0.000040494 0.000057125 -0.000118246 9 6 0.002126438 -0.000514116 0.000057792 10 6 0.000492769 0.000043528 0.000175807 11 6 -0.000165714 0.000471221 0.000444135 12 1 0.000209421 -0.000113404 -0.000007232 13 1 0.000278387 -0.000027038 -0.000017042 14 1 -0.000043724 -0.000017047 0.000027131 15 1 -0.000057188 0.000099303 -0.000016203 16 1 -0.000040477 0.000057138 0.000118245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126596 RMS 0.000486583 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48353 # 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 -1.715484 1.150342 -0.332429 2 6 0 -1.525818 -0.000512 0.276783 3 6 0 -0.725207 -1.146933 -0.287610 4 1 0 -2.263080 1.951597 0.126676 5 1 0 -1.325107 1.341409 -1.314367 6 1 0 -1.919850 -0.151371 1.267436 7 1 0 -0.678373 -1.079759 -1.368720 8 1 0 -1.202708 -2.088321 -0.035100 9 6 0 1.715825 1.149838 0.332417 10 6 0 1.525817 -0.000966 -0.276784 11 6 0 0.724868 -1.147144 0.287622 12 1 0 2.263657 1.950927 -0.126697 13 1 0 1.325505 1.341030 1.314353 14 1 0 1.919803 -0.151951 -1.267435 15 1 0 0.678053 -1.079945 1.368731 16 1 0 1.202091 -2.088676 0.035122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 C 2.502025 1.507912 0.000000 4 H 1.073615 2.092084 3.483902 0.000000 5 H 1.073826 2.091123 2.757890 1.824480 0.000000 6 H 2.072628 1.076760 2.199201 2.416943 3.041022 7 H 2.668867 2.142573 1.084206 3.733179 2.506646 8 H 3.292458 2.135560 1.085348 4.179892 3.662588 9 C 3.495126 3.440152 3.408552 4.064090 3.463505 10 C 3.440151 3.101437 2.525959 4.281474 3.317577 11 C 3.408552 2.525959 1.560004 4.307660 3.600231 12 H 4.064090 4.281475 4.307661 4.533823 3.829008 13 H 3.463506 3.317579 3.600232 3.829010 3.733084 14 H 3.973100 3.778869 2.991008 4.885179 3.572362 15 H 3.687431 2.685996 2.171887 4.402637 4.132145 16 H 4.374766 3.443881 2.169220 5.323495 4.469154 6 7 8 9 10 6 H 0.000000 7 H 3.058184 0.000000 8 H 2.441858 1.752331 0.000000 9 C 3.973102 3.687432 4.374766 0.000000 10 C 3.778870 2.685996 3.443881 1.315894 0.000000 11 C 2.991008 2.171887 2.169220 2.502025 1.507912 12 H 4.885181 4.402638 5.323495 1.073615 2.092084 13 H 3.572365 4.132146 4.469154 1.073826 2.091123 14 H 4.600925 2.760726 3.875340 2.072628 1.076760 15 H 2.760726 3.055082 2.554374 2.668867 2.142573 16 H 3.875340 2.554374 2.405824 3.292458 2.135560 11 12 13 14 15 11 C 0.000000 12 H 3.483902 0.000000 13 H 2.757890 1.824480 0.000000 14 H 2.199201 2.416943 3.041022 0.000000 15 H 1.084206 3.733179 2.506646 3.058184 0.000000 16 H 1.085348 4.179892 3.662588 2.441858 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390037 2.7878635 2.0168720 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 222.6404829083 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) = -231.689823653 A.U. after 9 cycles Convg = 0.9702D-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 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.60D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001773758 -0.000496783 -0.000090879 2 6 -0.000400255 0.000109766 -0.000148732 3 6 0.000119842 0.000395334 -0.000323747 4 1 -0.000171932 -0.000097097 0.000000123 5 1 -0.000241635 -0.000039888 0.000020661 6 1 0.000045103 0.000002406 -0.000030207 7 1 0.000040121 0.000076966 0.000016680 8 1 0.000033201 0.000049644 -0.000087028 9 6 0.001773606 -0.000497305 0.000090884 10 6 0.000400292 0.000109643 0.000148733 11 6 -0.000119724 0.000395370 0.000323741 12 1 0.000171903 -0.000097148 -0.000000121 13 1 0.000241621 -0.000039959 -0.000020660 14 1 -0.000045100 0.000002419 0.000030206 15 1 -0.000040098 0.000076978 -0.000016680 16 1 -0.000033186 0.000049654 0.000087027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773758 RMS 0.000407860 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79777 # 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 -1.742692 1.144832 -0.335310 2 6 0 -1.530982 -0.001041 0.275921 3 6 0 -0.723330 -1.140818 -0.291745 4 1 0 -2.296528 1.940036 0.126755 5 1 0 -1.365254 1.337733 -1.322048 6 1 0 -1.913174 -0.153597 1.271012 7 1 0 -0.671148 -1.066470 -1.372154 8 1 0 -1.200040 -2.084993 -0.048009 9 6 0 1.743031 1.144320 0.335298 10 6 0 1.530981 -0.001497 -0.275921 11 6 0 0.722993 -1.141028 0.291757 12 1 0 2.297101 1.939356 -0.126776 13 1 0 1.365651 1.337343 1.322034 14 1 0 1.913127 -0.154175 -1.271011 15 1 0 0.670833 -1.066653 1.372166 16 1 0 1.199424 -2.085347 0.048031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 C 2.503037 1.507858 0.000000 4 H 1.073587 2.091912 3.484502 0.000000 5 H 1.073928 2.091241 2.759857 1.824574 0.000000 6 H 2.072499 1.076825 2.198305 2.416523 3.041092 7 H 2.667041 2.142569 1.084221 3.731979 2.502896 8 H 3.287672 2.134785 1.085416 4.175367 3.655890 9 C 3.549645 3.469083 3.420230 4.122462 3.527838 10 C 3.469082 3.111293 2.525910 4.310629 3.357990 11 C 3.420230 2.525910 1.559591 4.317139 3.620690 12 H 4.122461 4.310629 4.317140 4.600620 3.899163 13 H 3.527839 3.357991 3.620691 3.899164 3.801185 14 H 3.990986 3.778668 2.980492 4.905167 3.602246 15 H 3.692051 2.680535 2.172047 4.404141 4.145541 16 H 4.386007 3.442583 2.169001 5.332128 4.491344 6 7 8 9 10 6 H 0.000000 7 H 3.059787 0.000000 8 H 2.445132 1.752278 0.000000 9 C 3.990988 3.692052 4.386007 0.000000 10 C 3.778669 2.680535 3.442583 1.315846 0.000000 11 C 2.980493 2.172047 2.169001 2.503037 1.507858 12 H 4.905169 4.404141 5.332129 1.073587 2.091912 13 H 3.602249 4.145542 4.491345 1.073928 2.091241 14 H 4.593742 2.742442 3.862073 2.072499 1.076825 15 H 2.742443 3.054866 2.560094 2.667041 2.142569 16 H 3.862073 2.560094 2.401386 3.287671 2.134785 11 12 13 14 15 11 C 0.000000 12 H 3.484502 0.000000 13 H 2.759857 1.824574 0.000000 14 H 2.198305 2.416523 3.041092 0.000000 15 H 1.084221 3.731979 2.502895 3.059787 0.000000 16 H 1.085416 4.175367 3.655889 2.445132 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737233 2.7397207 1.9990699 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 222.2972703852 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) = -231.690088151 A.U. after 10 cycles Convg = 0.1964D-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= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 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 -0.001458953 -0.000484886 -0.000120222 2 6 -0.000316702 0.000175034 -0.000124350 3 6 0.000079779 0.000325101 -0.000218010 4 1 -0.000139825 -0.000080549 -0.000005298 5 1 -0.000210098 -0.000053157 0.000027558 6 1 0.000047785 0.000021623 -0.000036230 7 1 0.000025734 0.000056759 0.000014071 8 1 0.000024856 0.000040364 -0.000059008 9 6 0.001458806 -0.000485314 0.000120227 10 6 0.000316756 0.000174936 0.000124350 11 6 -0.000079682 0.000325125 0.000218006 12 1 0.000139801 -0.000080591 0.000005299 13 1 0.000210081 -0.000053219 -0.000027557 14 1 -0.000047777 0.000021637 0.000036229 15 1 -0.000025717 0.000056766 -0.000014071 16 1 -0.000024844 0.000040372 0.000059007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458953 RMS 0.000339838 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.11196 # 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 -1.769909 1.138736 -0.339385 2 6 0 -1.535510 -0.000752 0.275408 3 6 0 -0.721846 -1.134867 -0.294867 4 1 0 -2.329150 1.928748 0.125004 5 1 0 -1.406810 1.331419 -1.331642 6 1 0 -1.904490 -0.153006 1.275593 7 1 0 -0.665758 -1.054791 -1.374690 8 1 0 -1.197671 -2.081329 -0.058053 9 6 0 1.770246 1.138217 0.339373 10 6 0 1.535509 -0.001208 -0.275408 11 6 0 0.721510 -1.135077 0.294879 12 1 0 2.329721 1.928058 -0.125024 13 1 0 1.407204 1.331017 1.331628 14 1 0 1.904444 -0.153582 -1.275592 15 1 0 0.665446 -1.054973 1.374702 16 1 0 1.197056 -2.081682 0.058075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 C 2.503935 1.507806 0.000000 4 H 1.073557 2.091759 3.485033 0.000000 5 H 1.074031 2.091376 2.761638 1.824645 0.000000 6 H 2.072405 1.076892 2.197508 2.416172 3.041197 7 H 2.665064 2.142497 1.084240 3.730611 2.499001 8 H 3.282594 2.134042 1.085487 4.170668 3.648646 9 C 3.604637 3.497050 3.432155 4.180424 3.594899 10 C 3.497049 3.120025 2.526106 4.338277 3.398347 11 C 3.432155 2.526106 1.559191 4.326940 3.641280 12 H 4.180424 4.338278 4.326940 4.665575 3.971594 13 H 3.594900 3.398348 3.641280 3.971595 3.874491 14 H 4.005925 3.776538 2.970208 4.921492 3.629431 15 H 3.698838 2.676571 2.172193 4.408167 4.160938 16 H 4.396811 3.441572 2.168689 5.340614 4.512282 6 7 8 9 10 6 H 0.000000 7 H 3.061319 0.000000 8 H 2.448803 1.752212 0.000000 9 C 4.005926 3.698839 4.396812 0.000000 10 C 3.776538 2.676571 3.441572 1.315806 0.000000 11 C 2.970209 2.172193 2.168689 2.503935 1.507806 12 H 4.921493 4.408168 5.340614 1.073557 2.091759 13 H 3.629432 4.160939 4.512283 1.074031 2.091376 14 H 4.584378 2.725424 3.849899 2.072405 1.076892 15 H 2.725424 3.054711 2.564644 2.665064 2.142497 16 H 3.849900 2.564644 2.397541 3.282594 2.134042 11 12 13 14 15 11 C 0.000000 12 H 3.485033 0.000000 13 H 2.761638 1.824645 0.000000 14 H 2.197508 2.416172 3.041197 0.000000 15 H 1.084240 3.730611 2.499001 3.061319 0.000000 16 H 1.085487 4.170668 3.648646 2.448803 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096944 2.6928128 1.9816835 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 221.9632799536 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) = -231.690306776 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.40D+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= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 -0.001182295 -0.000479224 -0.000143150 2 6 -0.000244179 0.000239084 -0.000104497 3 6 0.000047058 0.000261380 -0.000129840 4 1 -0.000113174 -0.000063886 -0.000008835 5 1 -0.000184617 -0.000067221 0.000040940 6 1 0.000052336 0.000040822 -0.000048170 7 1 0.000014336 0.000039129 0.000009574 8 1 0.000016259 0.000030154 -0.000035070 9 6 0.001182150 -0.000479570 0.000143155 10 6 0.000244252 0.000239008 0.000104495 11 6 -0.000046980 0.000261393 0.000129836 12 1 0.000113155 -0.000063920 0.000008836 13 1 0.000184596 -0.000067275 -0.000040938 14 1 -0.000052322 0.000040836 0.000048169 15 1 -0.000014325 0.000039133 -0.000009574 16 1 -0.000016250 0.000030159 0.000035070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182295 RMS 0.000283671 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42606 # 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 -1.796900 1.132026 -0.344831 2 6 0 -1.539130 0.000548 0.275312 3 6 0 -0.720830 -1.129231 -0.296804 4 1 0 -2.360446 1.917989 0.121152 5 1 0 -1.449827 1.321961 -1.343450 6 1 0 -1.893210 -0.148942 1.281362 7 1 0 -0.662512 -1.045214 -1.376236 8 1 0 -1.195791 -2.077368 -0.064643 9 6 0 1.797235 1.131499 0.344819 10 6 0 1.539130 0.000090 -0.275312 11 6 0 0.720496 -1.129441 0.296816 12 1 0 2.361013 1.917290 -0.121172 13 1 0 1.450219 1.321546 1.343437 14 1 0 1.893165 -0.149515 -1.281361 15 1 0 0.662202 -1.045396 1.376247 16 1 0 1.195177 -2.077721 0.064665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 C 2.504700 1.507758 0.000000 4 H 1.073527 2.091627 3.485481 0.000000 5 H 1.074139 2.091530 2.763196 1.824701 0.000000 6 H 2.072356 1.076967 2.196828 2.415906 3.041346 7 H 2.662895 2.142356 1.084267 3.729038 2.494887 8 H 3.277201 2.133351 1.085565 4.165792 3.640786 9 C 3.659703 3.523523 3.444304 4.237323 3.664689 10 C 3.523523 3.127119 2.526509 4.363738 3.438332 11 C 3.444304 2.526509 1.558783 4.337037 3.661987 12 H 4.237323 4.363739 4.337037 4.727673 4.046095 13 H 3.664689 3.438333 3.661988 4.046095 3.953433 14 H 4.016966 3.771790 2.960096 4.933033 3.653039 15 H 3.708162 2.674308 2.172305 4.415124 4.178732 16 H 4.407118 3.440932 2.168265 5.348957 4.531741 6 7 8 9 10 6 H 0.000000 7 H 3.062802 0.000000 8 H 2.452948 1.752143 0.000000 9 C 4.016967 3.708162 4.407118 0.000000 10 C 3.771790 2.674308 3.440932 1.315776 0.000000 11 C 2.960096 2.172305 2.168265 2.504700 1.507758 12 H 4.933034 4.415124 5.348957 1.073527 2.091627 13 H 3.653040 4.178733 4.531741 1.074139 2.091530 14 H 4.572110 2.709753 3.839098 2.072356 1.076967 15 H 2.709754 3.054674 2.567737 2.662895 2.142356 16 H 3.839098 2.567737 2.394462 3.277201 2.133351 11 12 13 14 15 11 C 0.000000 12 H 3.485481 0.000000 13 H 2.763196 1.824701 0.000000 14 H 2.196828 2.415906 3.041346 0.000000 15 H 1.084267 3.729038 2.494887 3.062802 0.000000 16 H 1.085565 4.165792 3.640786 2.452948 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464738 2.6476746 1.9649635 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 221.6430791411 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) = -231.690487866 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.39D+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= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 -0.000944893 -0.000479880 -0.000158457 2 6 -0.000186152 0.000300225 -0.000089934 3 6 0.000022112 0.000205049 -0.000060349 4 1 -0.000091829 -0.000047796 -0.000011058 5 1 -0.000165673 -0.000082204 0.000064013 6 1 0.000058877 0.000059877 -0.000069121 7 1 0.000005757 0.000024456 0.000005117 8 1 0.000008575 0.000020464 -0.000015845 9 6 0.000944749 -0.000480156 0.000158462 10 6 0.000186242 0.000300167 0.000089931 11 6 -0.000022050 0.000205055 0.000060346 12 1 0.000091815 -0.000047823 0.000011058 13 1 0.000165648 -0.000082253 -0.000064010 14 1 -0.000058858 0.000059895 0.000069119 15 1 -0.000005750 0.000024457 -0.000005118 16 1 -0.000008569 0.000020467 0.000015844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944893 RMS 0.000240627 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.74008 # 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 -1.823333 1.124725 -0.351694 2 6 0 -1.541604 0.002993 0.275646 3 6 0 -0.720327 -1.124066 -0.297452 4 1 0 -2.389858 1.908023 0.115096 5 1 0 -1.494107 1.309044 -1.357507 6 1 0 -1.878932 -0.140932 1.288329 7 1 0 -0.661587 -1.038162 -1.376750 8 1 0 -1.194564 -2.073173 -0.067369 9 6 0 1.823665 1.124190 0.351682 10 6 0 1.541604 0.002535 -0.275646 11 6 0 0.719994 -1.124276 0.297463 12 1 0 2.390422 1.907316 -0.115116 13 1 0 1.494495 1.308616 1.357493 14 1 0 1.878890 -0.141500 -1.288328 15 1 0 0.661280 -1.038343 1.376761 16 1 0 1.193951 -2.073525 0.067391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 C 2.505320 1.507713 0.000000 4 H 1.073499 2.091519 3.485843 0.000000 5 H 1.074255 2.091701 2.764503 1.824748 0.000000 6 H 2.072354 1.077048 2.196274 2.415727 3.041540 7 H 2.660540 2.142159 1.084304 3.727269 2.490549 8 H 3.271504 2.132736 1.085653 4.160762 3.632295 9 C 3.714207 3.547943 3.456577 4.292336 3.736725 10 C 3.547943 3.132107 2.527061 4.386338 3.477490 11 C 3.456577 2.527061 1.558348 4.347330 3.682692 12 H 4.292336 4.386339 4.347331 4.785821 4.122018 13 H 3.736725 3.477491 3.682692 4.122019 4.037693 14 H 4.023315 3.763863 2.950118 4.938862 3.672325 15 H 3.720177 2.673861 2.172366 4.425191 4.199064 16 H 4.416835 3.440721 2.167727 5.357116 4.549480 6 7 8 9 10 6 H 0.000000 7 H 3.064245 0.000000 8 H 2.457607 1.752082 0.000000 9 C 4.023315 3.720177 4.416836 0.000000 10 C 3.763864 2.673861 3.440721 1.315754 0.000000 11 C 2.950119 2.172366 2.167727 2.505320 1.507713 12 H 4.938862 4.425191 5.357116 1.073499 2.091519 13 H 3.672326 4.199064 4.549480 1.074255 2.091700 14 H 4.556357 2.695522 3.829911 2.072354 1.077048 15 H 2.695523 3.054799 2.569152 2.660540 2.142159 16 H 3.829911 2.569152 2.392314 3.271504 2.132736 11 12 13 14 15 11 C 0.000000 12 H 3.485843 0.000000 13 H 2.764503 1.824748 0.000000 14 H 2.196274 2.415727 3.041540 0.000000 15 H 1.084304 3.727269 2.490549 3.064245 0.000000 16 H 1.085653 4.160762 3.632295 2.457607 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835048 2.6049391 1.9491860 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 221.3421448658 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) = -231.690639762 A.U. after 10 cycles Convg = 0.2177D-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= 2.00D+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= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 -0.000747954 -0.000484373 -0.000166488 2 6 -0.000144913 0.000354527 -0.000080212 3 6 0.000004332 0.000156687 -0.000009237 4 1 -0.000075063 -0.000033509 -0.000013081 5 1 -0.000152917 -0.000097343 0.000097802 6 1 0.000066933 0.000077880 -0.000100277 7 1 -0.000000541 0.000013012 0.000003077 8 1 0.000003178 0.000013272 -0.000001724 9 6 0.000747810 -0.000484590 0.000166493 10 6 0.000145019 0.000354482 0.000080208 11 6 -0.000004285 0.000156688 0.000009235 12 1 0.000075053 -0.000033531 0.000013081 13 1 0.000152887 -0.000097388 -0.000097799 14 1 -0.000066909 0.000077900 0.000100274 15 1 0.000000545 0.000013012 -0.000003077 16 1 -0.000003174 0.000013273 0.000001723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747954 RMS 0.000211134 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05406 # 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 -1.848879 1.116911 -0.359826 2 6 0 -1.542815 0.006608 0.276348 3 6 0 -0.720327 -1.119476 -0.296832 4 1 0 -2.416980 1.899023 0.106980 5 1 0 -1.539216 1.292692 -1.373476 6 1 0 -1.861625 -0.128892 1.296256 7 1 0 -0.662929 -1.033811 -1.376272 8 1 0 -1.194062 -2.068812 -0.066196 9 6 0 1.849210 1.116368 0.359815 10 6 0 1.542817 0.006149 -0.276348 11 6 0 0.719996 -1.119685 0.296844 12 1 0 2.417541 1.898307 -0.107000 13 1 0 1.539599 1.292251 1.373463 14 1 0 1.861587 -0.129455 -1.296254 15 1 0 0.662624 -1.033992 1.376283 16 1 0 1.193450 -2.069164 0.066217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 C 2.505798 1.507676 0.000000 4 H 1.073474 2.091431 3.486119 0.000000 5 H 1.074372 2.091875 2.765555 1.824789 0.000000 6 H 2.072388 1.077132 2.195848 2.415623 3.041762 7 H 2.658052 2.141920 1.084354 3.725351 2.486061 8 H 3.265553 2.132214 1.085752 4.155627 3.623234 9 C 3.767459 3.569925 3.468818 4.344749 3.810094 10 C 3.569925 3.134741 2.527701 4.405667 3.515368 11 C 3.468818 2.527701 1.557878 4.357668 3.703185 12 H 4.344749 4.405667 4.357668 4.839254 4.198412 13 H 3.810095 3.515369 3.703185 4.198412 4.126109 14 H 4.024660 3.752538 2.940283 4.938615 3.686995 15 H 3.734716 2.675195 2.172367 4.438205 4.221698 16 H 4.425874 3.440950 2.167085 5.365014 4.565333 6 7 8 9 10 6 H 0.000000 7 H 3.065641 0.000000 8 H 2.462764 1.752036 0.000000 9 C 4.024660 3.734716 4.425874 0.000000 10 C 3.752539 2.675195 3.440950 1.315737 0.000000 11 C 2.940284 2.172366 2.167085 2.505798 1.507676 12 H 4.938616 4.438205 5.365014 1.073474 2.091431 13 H 3.686995 4.221698 4.565333 1.074372 2.091875 14 H 4.536895 2.682805 3.822452 2.072388 1.077132 15 H 2.682805 3.055103 2.568828 2.658052 2.141920 16 H 3.822452 2.568828 2.391181 3.265553 2.132214 11 12 13 14 15 11 C 0.000000 12 H 3.486119 0.000000 13 H 2.765555 1.824789 0.000000 14 H 2.195848 2.415623 3.041762 0.000000 15 H 1.084354 3.725351 2.486061 3.065641 0.000000 16 H 1.085752 4.155627 3.623234 2.462764 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203180 2.5651072 1.9345502 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 221.0649839455 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) = -231.690770069 A.U. after 10 cycles Convg = 0.2472D-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= 1.97D+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= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 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 -0.000591312 -0.000488329 -0.000168584 2 6 -0.000119616 0.000397028 -0.000074164 3 6 -0.000007686 0.000116544 0.000025237 4 1 -0.000061758 -0.000022353 -0.000015894 5 1 -0.000144725 -0.000110834 0.000139174 6 1 0.000075142 0.000093118 -0.000138928 7 1 -0.000005220 0.000004805 0.000005072 8 1 0.000000960 0.000010147 0.000007374 9 6 0.000591167 -0.000488500 0.000168589 10 6 0.000119733 0.000396991 0.000074160 11 6 0.000007721 0.000116540 -0.000025239 12 1 0.000061751 -0.000022371 0.000015894 13 1 0.000144692 -0.000110877 -0.000139171 14 1 -0.000075114 0.000093141 0.000138925 15 1 0.000005221 0.000004804 -0.000005072 16 1 -0.000000957 0.000010147 -0.000007374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591312 RMS 0.000193570 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.36807 # 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 -1.873359 1.108685 -0.368926 2 6 0 -1.542822 0.011288 0.277286 3 6 0 -0.720761 -1.115468 -0.295110 4 1 0 -2.441730 1.890998 0.097168 5 1 0 -1.584669 1.273271 -1.390731 6 1 0 -1.841640 -0.113178 1.304708 7 1 0 -0.666232 -1.032002 -1.374931 8 1 0 -1.194239 -2.064338 -0.061532 9 6 0 1.873687 1.108135 0.368914 10 6 0 1.542825 0.010829 -0.277286 11 6 0 0.720431 -1.115678 0.295122 12 1 0 2.442289 1.890275 -0.097188 13 1 0 1.585046 1.272817 1.390717 14 1 0 1.841606 -0.113736 -1.304707 15 1 0 0.665927 -1.032184 1.374942 16 1 0 1.193628 -2.064691 0.061554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 C 2.506151 1.507648 0.000000 4 H 1.073453 2.091360 3.486324 0.000000 5 H 1.074484 2.092040 2.766369 1.824824 0.000000 6 H 2.072440 1.077209 2.195535 2.415571 3.041984 7 H 2.655512 2.141655 1.084414 3.723358 2.481543 8 H 3.259413 2.131791 1.085861 4.150434 3.613702 9 C 3.819000 3.589430 3.480877 4.394262 3.883793 10 C 3.589429 3.135087 2.528376 4.421757 3.551724 11 C 3.480877 2.528376 1.557373 4.367900 3.723260 12 H 4.394262 4.421757 4.367900 4.887884 4.274382 13 H 3.883793 3.551724 3.723260 4.274382 4.217054 14 H 4.021314 3.738006 2.930611 4.932665 3.697371 15 H 3.751316 2.678107 2.172307 4.453676 4.246087 16 H 4.434190 3.441568 2.166361 5.372576 4.579307 6 7 8 9 10 6 H 0.000000 7 H 3.066967 0.000000 8 H 2.468353 1.752007 0.000000 9 C 4.021315 3.751316 4.434190 0.000000 10 C 3.738006 2.678107 3.441568 1.315723 0.000000 11 C 2.930611 2.172307 2.166361 2.506151 1.507648 12 H 4.932665 4.453676 5.372576 1.073453 2.091360 13 H 3.697372 4.246087 4.579307 1.074484 2.092040 14 H 4.513907 2.671591 3.816633 2.072440 1.077209 15 H 2.671591 3.055561 2.566908 2.655512 2.141655 16 H 3.816633 2.566908 2.391037 3.259413 2.131791 11 12 13 14 15 11 C 0.000000 12 H 3.486324 0.000000 13 H 2.766369 1.824824 0.000000 14 H 2.195535 2.415571 3.041984 0.000000 15 H 1.084414 3.723358 2.481543 3.066967 0.000000 16 H 1.085861 4.150434 3.613701 2.468353 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567627 2.5283204 1.9210872 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 220.8132772375 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) = -231.690884916 A.U. after 10 cycles Convg = 0.2638D-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= 1.95D+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= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 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 -0.000471860 -0.000488286 -0.000166109 2 6 -0.000106612 0.000424891 -0.000070828 3 6 -0.000015538 0.000084660 0.000046188 4 1 -0.000051006 -0.000014915 -0.000019624 5 1 -0.000138628 -0.000120722 0.000181748 6 1 0.000081630 0.000103964 -0.000179139 7 1 -0.000008736 -0.000000539 0.000010696 8 1 0.000001633 0.000011052 0.000012226 9 6 0.000471716 -0.000488422 0.000166114 10 6 0.000106738 0.000424858 0.000070824 11 6 0.000015564 0.000084654 -0.000046189 12 1 0.000051002 -0.000014930 0.000019624 13 1 0.000138591 -0.000120765 -0.000181745 14 1 -0.000081598 0.000103990 0.000179136 15 1 0.000008736 -0.000000542 -0.000010696 16 1 -0.000001630 0.000011052 -0.000012226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488422 RMS 0.000184299 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.68217 # 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 -1.896794 1.100137 -0.378637 2 6 0 -1.541814 0.016849 0.278302 3 6 0 -0.721523 -1.111963 -0.292533 4 1 0 -2.464363 1.883803 0.086118 5 1 0 -1.630117 1.251323 -1.408565 6 1 0 -1.819535 -0.094418 1.313198 7 1 0 -0.671043 -1.032315 -1.372905 8 1 0 -1.194960 -2.059768 -0.054076 9 6 0 1.897119 1.099580 0.378625 10 6 0 1.541818 0.016391 -0.278303 11 6 0 0.721194 -1.112173 0.292545 12 1 0 2.464920 1.883074 -0.086138 13 1 0 1.630488 1.250856 1.408552 14 1 0 1.819507 -0.094969 -1.313198 15 1 0 0.670738 -1.032499 1.372916 16 1 0 1.194351 -2.060121 0.054097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 C 2.506404 1.507629 0.000000 4 H 1.073436 2.091303 3.486471 0.000000 5 H 1.074582 2.092187 2.766982 1.824849 0.000000 6 H 2.072495 1.077274 2.195314 2.415551 3.042186 7 H 2.652996 2.141372 1.084479 3.721356 2.477115 8 H 3.253139 2.131460 1.085974 4.145213 3.603794 9 C 3.868749 3.606748 3.492658 4.441069 3.957079 10 C 3.606747 3.133464 2.529051 4.435033 3.586604 11 C 3.492658 2.529051 1.556839 4.377929 3.742800 12 H 4.441069 4.435034 4.377929 4.932292 4.349397 13 H 3.957079 3.586604 3.742801 4.349397 4.309025 14 H 4.014047 3.720733 2.921107 4.921907 3.704255 15 H 3.769389 2.682293 2.172194 4.470965 4.271582 16 H 4.441809 3.442480 2.165578 5.379754 4.591587 6 7 8 9 10 6 H 0.000000 7 H 3.068198 0.000000 8 H 2.474295 1.751987 0.000000 9 C 4.014047 3.769389 4.441809 0.000000 10 C 3.720733 2.682293 3.442480 1.315710 0.000000 11 C 2.921107 2.172194 2.165578 2.506404 1.507629 12 H 4.921907 4.470965 5.379754 1.073436 2.091303 13 H 3.704256 4.271583 4.591587 1.074582 2.092187 14 H 4.487826 2.661771 3.812196 2.072495 1.077274 15 H 2.661771 3.056126 2.563673 2.652996 2.141372 16 H 3.812196 2.563673 2.391759 3.253139 2.131460 11 12 13 14 15 11 C 0.000000 12 H 3.486471 0.000000 13 H 2.766982 1.824849 0.000000 14 H 2.195314 2.415551 3.042186 0.000000 15 H 1.084479 3.721356 2.477115 3.068198 0.000000 16 H 1.085974 4.145213 3.603794 2.474295 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930687 2.4943311 1.9086587 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 220.5855031116 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) = -231.690988664 A.U. after 10 cycles Convg = 0.2621D-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= 1.93D+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= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 -0.000383284 -0.000483720 -0.000159998 2 6 -0.000101637 0.000439313 -0.000069788 3 6 -0.000020480 0.000060643 0.000057389 4 1 -0.000042382 -0.000010706 -0.000023618 5 1 -0.000132498 -0.000126115 0.000219793 6 1 0.000085021 0.000109905 -0.000215388 7 1 -0.000011269 -0.000003681 0.000017953 8 1 0.000003973 0.000014449 0.000014089 9 6 0.000383141 -0.000483830 0.000160004 10 6 0.000101767 0.000439282 0.000069783 11 6 0.000020499 0.000060636 -0.000057390 12 1 0.000042379 -0.000010719 0.000023618 13 1 0.000132460 -0.000126156 -0.000219790 14 1 -0.000084988 0.000109931 0.000215386 15 1 0.000011268 -0.000003684 -0.000017953 16 1 -0.000003969 0.000014451 -0.000014089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483830 RMS 0.000179455 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99635 # 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 -1.919346 1.091319 -0.388650 2 6 0 -1.540025 0.023099 0.279249 3 6 0 -0.722506 -1.108834 -0.289356 4 1 0 -2.485314 1.877219 0.074247 5 1 0 -1.675396 1.227383 -1.426377 6 1 0 -1.795882 -0.073272 1.321303 7 1 0 -0.676904 -1.034247 -1.370371 8 1 0 -1.196069 -2.055092 -0.044571 9 6 0 1.919669 1.090756 0.388638 10 6 0 1.540031 0.022641 -0.279250 11 6 0 0.722178 -1.109044 0.289368 12 1 0 2.485869 1.876483 -0.074267 13 1 0 1.675759 1.226903 1.426364 14 1 0 1.795860 -0.073816 -1.321302 15 1 0 0.676598 -1.034433 1.370382 16 1 0 1.195461 -2.055445 0.044593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 C 2.506583 1.507621 0.000000 4 H 1.073421 2.091258 3.486576 0.000000 5 H 1.074664 2.092316 2.767440 1.824863 0.000000 6 H 2.072547 1.077323 2.195165 2.415549 3.042361 7 H 2.650561 2.141076 1.084544 3.719396 2.472872 8 H 3.246756 2.131207 1.086088 4.139969 3.593575 9 C 3.916914 3.622338 3.504134 4.485671 4.029570 10 C 3.622338 3.130282 2.529706 4.446102 3.620259 11 C 3.504134 2.529706 1.556288 4.387716 3.761786 12 H 4.485671 4.446102 4.387716 4.973401 4.423309 13 H 4.029571 3.620259 3.761786 4.423309 4.400951 14 H 4.003766 3.701254 2.911759 4.907397 3.708609 15 H 3.788395 2.687445 2.172040 4.489473 4.297621 16 H 4.448803 3.443587 2.164761 5.386542 4.602449 6 7 8 9 10 6 H 0.000000 7 H 3.069315 0.000000 8 H 2.480524 1.751971 0.000000 9 C 4.003766 3.788395 4.448803 0.000000 10 C 3.701254 2.687445 3.443587 1.315700 0.000000 11 C 2.911759 2.172040 2.164761 2.506583 1.507621 12 H 4.907398 4.489473 5.386542 1.073421 2.091258 13 H 3.708609 4.297621 4.602449 1.074664 2.092316 14 H 4.459145 2.653186 3.808823 2.072547 1.077323 15 H 2.653186 3.056746 2.559437 2.650561 2.141076 16 H 3.808823 2.559437 2.393192 3.246756 2.131207 11 12 13 14 15 11 C 0.000000 12 H 3.486576 0.000000 13 H 2.767440 1.824863 0.000000 14 H 2.195165 2.415549 3.042361 0.000000 15 H 1.084544 3.719396 2.472872 3.069315 0.000000 16 H 1.086088 4.139969 3.593575 2.480524 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297095 2.4626704 1.8970354 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 220.3781396764 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) = -231.691084119 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317623 -0.000476106 -0.000150922 2 6 -0.000101480 0.000443997 -0.000070817 3 6 -0.000023360 0.000043406 0.000062244 4 1 -0.000035661 -0.000008690 -0.000027147 5 1 -0.000125253 -0.000127362 0.000250803 6 1 0.000085000 0.000111552 -0.000245132 7 1 -0.000012902 -0.000005312 0.000024897 8 1 0.000006744 0.000018592 0.000014164 9 6 0.000317483 -0.000476197 0.000150927 10 6 0.000101611 0.000443966 0.000070813 11 6 0.000023373 0.000043398 -0.000062245 12 1 0.000035659 -0.000008700 0.000027147 13 1 0.000125215 -0.000127401 -0.000250801 14 1 -0.000084967 0.000111579 0.000245130 15 1 0.000012901 -0.000005316 -0.000024897 16 1 -0.000006739 0.000018594 -0.000014164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476197 RMS 0.000176440 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31059 # 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 -1.941224 1.082256 -0.398735 2 6 0 -1.537672 0.029877 0.280014 3 6 0 -0.723623 -1.105956 -0.285789 4 1 0 -2.505035 1.871026 0.061875 5 1 0 -1.720464 1.201875 -1.443725 6 1 0 -1.771154 -0.050295 1.328709 7 1 0 -0.683438 -1.037346 -1.367477 8 1 0 -1.197426 -2.050288 -0.033649 9 6 0 1.941543 1.081687 0.398723 10 6 0 1.537681 0.029420 -0.280015 11 6 0 0.723296 -1.106167 0.285801 12 1 0 2.505588 1.870285 -0.061895 13 1 0 1.720819 1.201382 1.443712 14 1 0 1.771139 -0.050832 -1.328708 15 1 0 0.683131 -1.037534 1.367488 16 1 0 1.196820 -2.050641 0.033670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 C 2.506708 1.507623 0.000000 4 H 1.073407 2.091221 3.486649 0.000000 5 H 1.074731 2.092431 2.767778 1.824869 0.000000 6 H 2.072596 1.077358 2.195073 2.415558 3.042513 7 H 2.648245 2.140773 1.084606 3.717512 2.468876 8 H 3.240271 2.131018 1.086198 4.134691 3.583078 9 C 3.963814 3.636666 3.515316 4.528640 4.101141 10 C 3.636666 3.125929 2.530337 4.455553 3.652996 11 C 3.515316 2.530337 1.555728 4.397265 3.780249 12 H 4.528640 4.455553 4.397265 5.012151 4.496191 13 H 4.101141 3.652997 3.780249 4.496191 4.492184 14 H 3.991287 3.680045 2.902551 4.890084 3.711306 15 H 3.807925 2.693313 2.171857 4.508741 4.323788 16 H 4.455260 3.444806 2.163928 5.392958 4.612169 6 7 8 9 10 6 H 0.000000 7 H 3.070312 0.000000 8 H 2.486997 1.751951 0.000000 9 C 3.991288 3.807925 4.455260 0.000000 10 C 3.680045 2.693313 3.444806 1.315696 0.000000 11 C 2.902551 2.171857 2.163928 2.506708 1.507623 12 H 4.890084 4.508741 5.392958 1.073407 2.091221 13 H 3.711307 4.323788 4.612169 1.074731 2.092431 14 H 4.428284 2.645687 3.806229 2.072596 1.077358 15 H 2.645687 3.057376 2.554477 2.648245 2.140773 16 H 3.806229 2.554477 2.395192 3.240271 2.131018 11 12 13 14 15 11 C 0.000000 12 H 3.486649 0.000000 13 H 2.767778 1.824869 0.000000 14 H 2.195073 2.415558 3.042513 0.000000 15 H 1.084606 3.717512 2.468876 3.070312 0.000000 16 H 1.086198 4.134691 3.583078 2.486997 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672196 2.4328412 1.8859817 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 220.1872108476 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) = -231.691172933 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.28D+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= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 -0.000267238 -0.000466954 -0.000139423 2 6 -0.000104247 0.000442573 -0.000073565 3 6 -0.000024763 0.000031376 0.000063189 4 1 -0.000030530 -0.000007919 -0.000029836 5 1 -0.000116643 -0.000125380 0.000274999 6 1 0.000082010 0.000109947 -0.000268439 7 1 -0.000013761 -0.000005978 0.000030548 8 1 0.000009240 0.000022403 0.000013275 9 6 0.000267100 -0.000467030 0.000139428 10 6 0.000104378 0.000442542 0.000073561 11 6 0.000024772 0.000031368 -0.000063190 12 1 0.000030527 -0.000007928 0.000029836 13 1 0.000116606 -0.000125417 -0.000274998 14 1 -0.000081977 0.000109973 0.000268437 15 1 0.000013759 -0.000005982 -0.000030549 16 1 -0.000009233 0.000022406 -0.000013275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467030 RMS 0.000173958 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62486 # 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 -1.962611 1.072959 -0.408737 2 6 0 -1.534929 0.037064 0.280518 3 6 0 -0.724811 -1.103227 -0.281987 4 1 0 -2.523901 1.865045 0.049221 5 1 0 -1.765331 1.175106 -1.460314 6 1 0 -1.745707 -0.025898 1.335201 7 1 0 -0.690372 -1.041262 -1.364332 8 1 0 -1.198928 -2.045332 -0.021778 9 6 0 1.962929 1.072383 0.408726 10 6 0 1.534940 0.036607 -0.280518 11 6 0 0.724485 -1.103439 0.281999 12 1 0 2.524452 1.864299 -0.049241 13 1 0 1.765678 1.174599 1.460301 14 1 0 1.745699 -0.026428 -1.335201 15 1 0 0.690064 -1.041452 1.364343 16 1 0 1.198324 -2.045686 0.021799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 C 2.506791 1.507636 0.000000 4 H 1.073393 2.091191 3.486698 0.000000 5 H 1.074787 2.092539 2.768020 1.824867 0.000000 6 H 2.072644 1.077381 2.195032 2.415574 3.042647 7 H 2.646070 2.140466 1.084664 3.715721 2.465164 8 H 3.233681 2.130881 1.086305 4.129364 3.572313 9 C 4.009752 3.650114 3.526232 4.570470 4.171784 10 C 3.650114 3.120715 2.530949 4.463867 3.685090 11 C 3.526232 2.530949 1.555166 4.406597 3.798237 12 H 4.570470 4.463867 4.406597 5.049314 4.568189 13 H 4.171784 3.685090 3.798237 4.568190 4.582359 14 H 3.977255 3.657472 2.893472 4.870707 3.713041 15 H 3.827693 2.699716 2.171657 4.528448 4.349802 16 H 4.461258 3.446078 2.163091 5.399031 4.620975 6 7 8 9 10 6 H 0.000000 7 H 3.071185 0.000000 8 H 2.493687 1.751925 0.000000 9 C 3.977255 3.827693 4.461258 0.000000 10 C 3.657472 2.699716 3.446078 1.315699 0.000000 11 C 2.893472 2.171657 2.163091 2.506791 1.507636 12 H 4.870707 4.528448 5.399031 1.073393 2.091191 13 H 3.713041 4.349802 4.620975 1.074787 2.092539 14 H 4.395563 2.639163 3.804194 2.072644 1.077381 15 H 2.639163 3.057985 2.549000 2.646070 2.140466 16 H 3.804194 2.549000 2.397648 3.233680 2.130881 11 12 13 14 15 11 C 0.000000 12 H 3.486698 0.000000 13 H 2.768020 1.824867 0.000000 14 H 2.195032 2.415574 3.042647 0.000000 15 H 1.084664 3.715721 2.465164 3.071185 0.000000 16 H 1.086305 4.129364 3.572313 2.493687 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060806 2.4044265 1.8753015 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 220.0092372163 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) = -231.691255956 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225890 -0.000456910 -0.000125877 2 6 -0.000108977 0.000437370 -0.000077537 3 6 -0.000025103 0.000022957 0.000061681 4 1 -0.000026573 -0.000007769 -0.000031634 5 1 -0.000106754 -0.000121032 0.000293742 6 1 0.000076700 0.000105994 -0.000286509 7 1 -0.000013999 -0.000006033 0.000034741 8 1 0.000011235 0.000025484 0.000011864 9 6 0.000225755 -0.000456975 0.000125882 10 6 0.000109106 0.000437338 0.000077533 11 6 0.000025110 0.000022949 -0.000061681 12 1 0.000026571 -0.000007776 0.000031634 13 1 0.000106718 -0.000121067 -0.000293740 14 1 -0.000076668 0.000106020 0.000286508 15 1 0.000013997 -0.000006038 -0.000034741 16 1 -0.000011227 0.000025488 -0.000011864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456975 RMS 0.000171444 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.93914 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983654 1.063428 -0.418556 2 6 0 -1.531923 0.044575 0.280707 3 6 0 -0.726030 -1.100570 -0.278058 4 1 0 -2.542199 1.859144 0.036427 5 1 0 -1.810015 1.147285 -1.475951 6 1 0 -1.719801 -0.000374 1.340639 7 1 0 -0.697515 -1.045742 -1.361013 8 1 0 -1.200505 -2.040206 -0.009289 9 6 0 1.983968 1.062846 0.418545 10 6 0 1.531936 0.044119 -0.280707 11 6 0 0.725704 -1.100782 0.278069 12 1 0 2.542749 1.858392 -0.036446 13 1 0 1.810354 1.146765 1.475939 14 1 0 1.719801 -0.000896 -1.340639 15 1 0 0.697206 -1.045934 1.361024 16 1 0 1.199902 -2.040561 0.009310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 C 2.506840 1.507660 0.000000 4 H 1.073380 2.091169 3.486729 0.000000 5 H 1.074833 2.092642 2.768181 1.824862 0.000000 6 H 2.072694 1.077393 2.195038 2.415598 3.042768 7 H 2.644046 2.140158 1.084718 3.714036 2.461755 8 H 3.226975 2.130786 1.086406 4.123974 3.561278 9 C 4.054967 3.662972 3.536908 4.611539 4.241527 10 C 3.662972 3.114871 2.531548 4.471405 3.716748 11 C 3.536908 2.531548 1.554609 4.415738 3.815791 12 H 4.611539 4.471405 4.415738 5.085470 4.639439 13 H 4.241527 3.716748 3.815791 4.639439 4.671265 14 H 3.962146 3.633805 2.884519 4.849815 3.714327 15 H 3.847509 2.706532 2.171445 4.548382 4.375476 16 H 4.466860 3.447363 2.162261 5.404789 4.629034 6 7 8 9 10 6 H 0.000000 7 H 3.071936 0.000000 8 H 2.500578 1.751889 0.000000 9 C 3.962146 3.847509 4.466860 0.000000 10 C 3.633805 2.706532 3.447363 1.315709 0.000000 11 C 2.884519 2.171445 2.162261 2.506840 1.507660 12 H 4.849815 4.548382 5.404789 1.073380 2.091169 13 H 3.714328 4.375476 4.629034 1.074833 2.092642 14 H 4.361206 2.633540 3.802560 2.072694 1.077393 15 H 2.633541 3.058551 2.543156 2.644046 2.140158 16 H 3.802560 2.543156 2.400478 3.226975 2.130786 11 12 13 14 15 11 C 0.000000 12 H 3.486729 0.000000 13 H 2.768181 1.824862 0.000000 14 H 2.195038 2.415598 3.042768 0.000000 15 H 1.084718 3.714036 2.461755 3.071936 0.000000 16 H 1.086406 4.123974 3.561278 2.500578 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466873 2.3771131 1.8648476 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 219.8415045991 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) = -231.691333450 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 1.82D+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= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 -0.000188889 -0.000445839 -0.000110440 2 6 -0.000115248 0.000429447 -0.000082205 3 6 -0.000024649 0.000016833 0.000058454 4 1 -0.000023376 -0.000007886 -0.000032617 5 1 -0.000095698 -0.000114895 0.000308437 6 1 0.000069610 0.000100282 -0.000300612 7 1 -0.000013751 -0.000005680 0.000037660 8 1 0.000012742 0.000027792 0.000010119 9 6 0.000188757 -0.000445894 0.000110445 10 6 0.000115375 0.000429414 0.000082201 11 6 0.000024654 0.000016825 -0.000058454 12 1 0.000023374 -0.000007893 0.000032617 13 1 0.000095664 -0.000114926 -0.000308436 14 1 -0.000069580 0.000100306 0.000300611 15 1 0.000013750 -0.000005684 -0.000037660 16 1 -0.000012734 0.000027796 -0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445894 RMS 0.000168638 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25343 # 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 -2.004456 1.053665 -0.428124 2 6 0 -1.528751 0.052351 0.280545 3 6 0 -0.727249 -1.097928 -0.274076 4 1 0 -2.560139 1.853223 0.023586 5 1 0 -1.854525 1.118564 -1.490508 6 1 0 -1.693632 0.026065 1.344926 7 1 0 -0.704735 -1.050605 -1.357576 8 1 0 -1.202106 -2.034894 0.003582 9 6 0 2.004768 1.053077 0.428113 10 6 0 1.528767 0.051896 -0.280545 11 6 0 0.726925 -1.098140 0.274087 12 1 0 2.560687 1.852465 -0.023605 13 1 0 1.854855 1.118031 1.490497 14 1 0 1.693639 0.025550 -1.344926 15 1 0 0.704425 -1.050799 1.357587 16 1 0 1.201504 -2.035249 -0.003561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 C 2.506859 1.507697 0.000000 4 H 1.073368 2.091155 3.486744 0.000000 5 H 1.074873 2.092742 2.768266 1.824855 0.000000 6 H 2.072747 1.077397 2.195091 2.415632 3.042881 7 H 2.642179 2.139849 1.084767 3.712459 2.458654 8 H 3.220145 2.130727 1.086502 4.118508 3.549965 9 C 4.099637 3.675457 3.547367 4.652124 4.310399 10 C 3.675457 3.108575 2.532142 4.478440 3.748126 11 C 3.547367 2.532142 1.554061 4.424713 3.832943 12 H 4.652124 4.478440 4.424713 5.121044 4.710043 13 H 4.310399 3.748126 3.832944 4.710044 4.758770 14 H 3.946322 3.609249 2.875696 4.827820 3.715554 15 H 3.867243 2.713675 2.171229 4.568400 4.400682 16 H 4.472117 3.448635 2.161444 5.410260 4.636471 6 7 8 9 10 6 H 0.000000 7 H 3.072564 0.000000 8 H 2.507659 1.751843 0.000000 9 C 3.946322 3.867243 4.472117 0.000000 10 C 3.609249 2.713675 3.448635 1.315727 0.000000 11 C 2.875696 2.171229 2.161444 2.506859 1.507697 12 H 4.827820 4.568400 5.410260 1.073368 2.091155 13 H 3.715554 4.400682 4.636471 1.074873 2.092742 14 H 4.325380 2.628778 3.801216 2.072747 1.077397 15 H 2.628778 3.059059 2.537051 2.642179 2.139849 16 H 3.801216 2.537051 2.403621 3.220145 2.130727 11 12 13 14 15 11 C 0.000000 12 H 3.486744 0.000000 13 H 2.768266 1.824855 0.000000 14 H 2.195091 2.415632 3.042881 0.000000 15 H 1.084767 3.712459 2.458654 3.072564 0.000000 16 H 1.086502 4.118508 3.549965 2.507659 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893590 2.3506723 1.8545121 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 219.6819444460 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) = -231.691405211 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.21D+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= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 1.55D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152813 -0.000433169 -0.000093070 2 6 -0.000122934 0.000419040 -0.000087086 3 6 -0.000023551 0.000012036 0.000053795 4 1 -0.000020593 -0.000008074 -0.000032864 5 1 -0.000083510 -0.000107268 0.000320102 6 1 0.000061082 0.000093122 -0.000311649 7 1 -0.000013107 -0.000005022 0.000039537 8 1 0.000013843 0.000029385 0.000008096 9 6 0.000152686 -0.000433213 0.000093075 10 6 0.000123057 0.000419004 0.000087082 11 6 0.000023555 0.000012029 -0.000053795 12 1 0.000020590 -0.000008080 0.000032864 13 1 0.000083478 -0.000107296 -0.000320101 14 1 -0.000061054 0.000093143 0.000311648 15 1 0.000013106 -0.000005026 -0.000039537 16 1 -0.000013834 0.000029389 -0.000008096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433213 RMS 0.000165386 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.56772 # 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 -2.025101 1.043669 -0.437395 2 6 0 -1.525493 0.060343 0.280007 3 6 0 -0.728449 -1.095255 -0.270099 4 1 0 -2.577888 1.847205 0.010767 5 1 0 -1.898860 1.089060 -1.503897 6 1 0 -1.667363 0.053252 1.347995 7 1 0 -0.711932 -1.055708 -1.354063 8 1 0 -1.203696 -2.029385 0.016655 9 6 0 2.025410 1.043075 0.437384 10 6 0 1.525511 0.059889 -0.280008 11 6 0 0.728125 -1.095468 0.270110 12 1 0 2.578434 1.846443 -0.010786 13 1 0 1.899182 1.088515 1.503886 14 1 0 1.667378 0.052745 -1.347995 15 1 0 0.711620 -1.055904 1.354074 16 1 0 1.203096 -2.029741 -0.016633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 C 2.506849 1.507747 0.000000 4 H 1.073356 2.091149 3.486744 0.000000 5 H 1.074906 2.092840 2.768276 1.824848 0.000000 6 H 2.072805 1.077392 2.195189 2.415679 3.042988 7 H 2.640469 2.139541 1.084811 3.710991 2.455866 8 H 3.213180 2.130697 1.086593 4.112953 3.538365 9 C 4.143897 3.687742 3.557630 4.692438 4.378422 10 C 3.687742 3.101974 2.532744 4.485190 3.779340 11 C 3.557630 2.532744 1.553524 4.433544 3.849717 12 H 4.692438 4.485190 4.433544 5.156367 4.780080 13 H 4.378422 3.779340 3.849717 4.780080 4.844778 14 H 3.930080 3.583975 2.867011 4.805061 3.717030 15 H 3.886800 2.721085 2.171011 4.588397 4.425322 16 H 4.477069 3.449876 2.160643 5.415469 4.643383 6 7 8 9 10 6 H 0.000000 7 H 3.073069 0.000000 8 H 2.514921 1.751784 0.000000 9 C 3.930080 3.886800 4.477069 0.000000 10 C 3.583975 2.721085 3.449876 1.315753 0.000000 11 C 2.867011 2.171011 2.160643 2.506849 1.507747 12 H 4.805061 4.588397 5.415469 1.073356 2.091149 13 H 3.717030 4.425322 4.643383 1.074906 2.092840 14 H 4.288223 2.624847 3.800079 2.072805 1.077392 15 H 2.624847 3.059495 2.530769 2.640469 2.139541 16 H 3.800079 2.530769 2.407023 3.213180 2.130697 11 12 13 14 15 11 C 0.000000 12 H 3.486744 0.000000 13 H 2.768276 1.824848 0.000000 14 H 2.195189 2.415679 3.042988 0.000000 15 H 1.084811 3.710991 2.455866 3.073069 0.000000 16 H 1.086593 4.112953 3.538365 2.514921 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343701 2.3249285 1.8442120 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 219.5288845846 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) = -231.691470650 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 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 -0.000115155 -0.000418159 -0.000073600 2 6 -0.000132044 0.000405954 -0.000091760 3 6 -0.000021881 0.000007897 0.000047755 4 1 -0.000017961 -0.000008205 -0.000032395 5 1 -0.000070154 -0.000098272 0.000329268 6 1 0.000051299 0.000084647 -0.000320057 7 1 -0.000012113 -0.000004113 0.000040519 8 1 0.000014599 0.000030295 0.000005800 9 6 0.000115031 -0.000418192 0.000073604 10 6 0.000132164 0.000405916 0.000091756 11 6 0.000021883 0.000007890 -0.000047755 12 1 0.000017959 -0.000008210 0.000032395 13 1 0.000070124 -0.000098296 -0.000329267 14 1 -0.000051274 0.000084665 0.000320056 15 1 0.000012112 -0.000004117 -0.000040519 16 1 -0.000014590 0.000030300 -0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418192 RMS 0.000161587 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88201 # 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 -2.045660 1.033440 -0.446331 2 6 0 -1.522223 0.068509 0.279075 3 6 0 -0.729613 -1.092510 -0.266178 4 1 0 -2.595595 1.841021 -0.001973 5 1 0 -1.943012 1.058881 -1.516050 6 1 0 -1.641151 0.081034 1.349798 7 1 0 -0.719018 -1.060923 -1.350517 8 1 0 -1.205248 -2.023670 0.029768 9 6 0 2.045966 1.032840 0.446320 10 6 0 1.522243 0.068056 -0.279076 11 6 0 0.729290 -1.092723 0.266189 12 1 0 2.596139 1.840254 0.001954 13 1 0 1.943325 1.058322 1.516039 14 1 0 1.641175 0.080534 -1.349799 15 1 0 0.718704 -1.061122 1.350529 16 1 0 1.204649 -2.024026 -0.029747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.506811 1.507812 0.000000 4 H 1.073344 2.091152 3.486732 0.000000 5 H 1.074934 2.092935 2.768212 1.824839 0.000000 6 H 2.072869 1.077380 2.195333 2.415741 3.043089 7 H 2.638919 2.139235 1.084851 3.709636 2.453392 8 H 3.206070 2.130689 1.086679 4.107299 3.526467 9 C 4.187867 3.699983 3.567717 4.732674 4.445617 10 C 3.699983 3.095207 2.533364 4.491857 3.810489 11 C 3.567717 2.533364 1.553001 4.442254 3.866131 12 H 4.732674 4.491857 4.442254 5.191735 4.849615 13 H 4.445617 3.810489 3.866131 4.849615 4.929217 14 H 3.913699 3.558154 2.858479 4.781858 3.719031 15 H 3.906098 2.728705 2.170794 4.608283 4.449316 16 H 4.481758 3.451073 2.159859 5.420444 4.649858 6 7 8 9 10 6 H 0.000000 7 H 3.073451 0.000000 8 H 2.522353 1.751710 0.000000 9 C 3.913699 3.906098 4.481758 0.000000 10 C 3.558154 2.728705 3.451073 1.315787 0.000000 11 C 2.858479 2.170794 2.159859 2.506811 1.507812 12 H 4.781858 4.608283 5.420444 1.073344 2.091152 13 H 3.719031 4.449316 4.649858 1.074934 2.092935 14 H 4.249881 2.621723 3.799079 2.072869 1.077380 15 H 2.621723 3.059852 2.524380 2.638919 2.139235 16 H 3.799079 2.524380 2.410632 3.206070 2.130689 11 12 13 14 15 11 C 0.000000 12 H 3.486732 0.000000 13 H 2.768212 1.824839 0.000000 14 H 2.195333 2.415741 3.043089 0.000000 15 H 1.084851 3.709636 2.453392 3.073451 0.000000 16 H 1.086679 4.107299 3.526467 2.522353 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819826 2.2997287 1.8338747 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 219.3807962658 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) = -231.691528856 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074022 -0.000400051 -0.000051827 2 6 -0.000142597 0.000389834 -0.000095867 3 6 -0.000019666 0.000003946 0.000040303 4 1 -0.000015290 -0.000008175 -0.000031164 5 1 -0.000055568 -0.000087938 0.000336012 6 1 0.000040358 0.000074916 -0.000325833 7 1 -0.000010787 -0.000002987 0.000040642 8 1 0.000015030 0.000030493 0.000003235 9 6 0.000073904 -0.000400072 0.000051831 10 6 0.000142712 0.000389793 0.000095863 11 6 0.000019667 0.000003940 -0.000040303 12 1 0.000015287 -0.000008179 0.000031164 13 1 0.000055542 -0.000087958 -0.000336011 14 1 -0.000040336 0.000074931 0.000325832 15 1 0.000010786 -0.000002991 -0.000040642 16 1 -0.000015021 0.000030497 -0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400072 RMS 0.000157199 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19630 # 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 -2.066208 1.022977 -0.454894 2 6 0 -1.519023 0.076804 0.277734 3 6 0 -0.730723 -1.089649 -0.262366 4 1 0 -2.613418 1.834594 -0.014570 5 1 0 -1.986965 1.028137 -1.526915 6 1 0 -1.615171 0.109251 1.350304 7 1 0 -0.725897 -1.066117 -1.346987 8 1 0 -1.206732 -2.017743 0.042754 9 6 0 2.066511 1.022371 0.454883 10 6 0 1.519045 0.076352 -0.277735 11 6 0 0.730401 -1.089862 0.262378 12 1 0 2.613960 1.833822 0.014551 13 1 0 1.987269 1.027565 1.526904 14 1 0 1.615203 0.108759 -1.350305 15 1 0 0.725582 -1.066317 1.346998 16 1 0 1.206136 -2.018101 -0.042733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 C 2.506746 1.507891 0.000000 4 H 1.073334 2.091165 3.486709 0.000000 5 H 1.074958 2.093027 2.768075 1.824830 0.000000 6 H 2.072938 1.077360 2.195522 2.415821 3.043184 7 H 2.637533 2.138933 1.084887 3.708395 2.451237 8 H 3.198802 2.130697 1.086758 4.101531 3.514258 9 C 4.231673 3.712348 3.577652 4.773031 4.512008 10 C 3.712348 3.088431 2.534019 4.498658 3.841673 11 C 3.577652 2.534019 1.552494 4.450873 3.882211 12 H 4.773030 4.498658 4.450873 5.227459 4.918714 13 H 4.512008 3.841673 3.882211 4.918714 5.012019 14 H 3.897480 3.531983 2.850116 4.758564 3.721836 15 H 3.925055 2.736476 2.170581 4.627967 4.472586 16 H 4.486231 3.452218 2.159093 5.425223 4.655991 6 7 8 9 10 6 H 0.000000 7 H 3.073708 0.000000 8 H 2.529944 1.751621 0.000000 9 C 3.897480 3.925055 4.486231 0.000000 10 C 3.531983 2.736476 3.452218 1.315827 0.000000 11 C 2.850116 2.170581 2.159093 2.506746 1.507891 12 H 4.758564 4.627967 5.425223 1.073334 2.091165 13 H 3.721836 4.472586 4.655991 1.074958 2.093027 14 H 4.210536 2.619369 3.798151 2.072938 1.077360 15 H 2.619369 3.060123 2.517956 2.637533 2.138933 16 H 3.798151 2.517956 2.414382 3.198802 2.130697 11 12 13 14 15 11 C 0.000000 12 H 3.486709 0.000000 13 H 2.768075 1.824830 0.000000 14 H 2.195522 2.415821 3.043184 0.000000 15 H 1.084887 3.708395 2.451237 3.073708 0.000000 16 H 1.086758 4.101531 3.514258 2.529944 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324777 2.2749178 1.8234271 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 219.2360659477 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) = -231.691578651 A.U. after 10 cycles Convg = 0.2506D-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 2.12D+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= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.54D-08. Inverted reduced A of dimension 311 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 -0.000027925 -0.000378139 -0.000027588 2 6 -0.000154497 0.000370329 -0.000099101 3 6 -0.000016932 -0.000000173 0.000031450 4 1 -0.000012428 -0.000007866 -0.000029073 5 1 -0.000039715 -0.000076289 0.000339974 6 1 0.000028347 0.000063997 -0.000328556 7 1 -0.000009140 -0.000001696 0.000039830 8 1 0.000015102 0.000029868 0.000000448 9 6 0.000027814 -0.000378147 0.000027592 10 6 0.000154606 0.000370285 0.000099097 11 6 0.000016932 -0.000000179 -0.000031450 12 1 0.000012426 -0.000007870 0.000029073 13 1 0.000039692 -0.000076304 -0.000339973 14 1 -0.000028328 0.000064009 0.000328556 15 1 0.000009139 -0.000001699 -0.000039830 16 1 -0.000015093 0.000029873 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378147 RMS 0.000152250 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51058 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00465 0.62854 4 -0.00964 0.94276 5 -0.01551 1.25696 6 -0.02166 1.57114 7 -0.02766 1.88529 8 -0.03323 2.19939 9 -0.03821 2.51340 10 -0.04254 2.82729 11 -0.04628 3.14117 12 -0.04954 3.45518 13 -0.05239 3.76932 14 -0.05490 4.08354 15 -0.05712 4.39779 16 -0.05907 4.71206 17 -0.06079 5.02634 18 -0.06230 5.34062 19 -0.06363 5.65490 20 -0.06480 5.96917 21 -0.06583 6.28345 22 -0.06674 6.59774 23 -0.06753 6.91203 24 -0.06823 7.22634 25 -0.06883 7.54065 26 -0.06936 7.85495 27 -0.06980 8.16925 28 -0.07018 8.48353 29 -0.07050 8.79777 30 -0.07077 9.11196 31 -0.07098 9.42606 32 -0.07117 9.74008 33 -0.07132 10.05406 34 -0.07145 10.36807 35 -0.07156 10.68217 36 -0.07167 10.99635 37 -0.07176 11.31059 38 -0.07185 11.62486 39 -0.07193 11.93914 40 -0.07201 12.25343 41 -0.07208 12.56772 42 -0.07215 12.88201 43 -0.07221 13.19630 44 -0.07226 13.51058 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066208 1.022977 -0.454894 2 6 0 -1.519023 0.076804 0.277734 3 6 0 -0.730723 -1.089649 -0.262366 4 1 0 -2.613418 1.834594 -0.014570 5 1 0 -1.986965 1.028137 -1.526915 6 1 0 -1.615171 0.109251 1.350304 7 1 0 -0.725897 -1.066117 -1.346987 8 1 0 -1.206732 -2.017743 0.042754 9 6 0 2.066511 1.022371 0.454883 10 6 0 1.519045 0.076352 -0.277735 11 6 0 0.730401 -1.089862 0.262378 12 1 0 2.613960 1.833822 0.014551 13 1 0 1.987269 1.027565 1.526904 14 1 0 1.615203 0.108759 -1.350305 15 1 0 0.725582 -1.066317 1.346998 16 1 0 1.206136 -2.018101 -0.042733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 C 2.506746 1.507891 0.000000 4 H 1.073334 2.091165 3.486709 0.000000 5 H 1.074958 2.093027 2.768075 1.824830 0.000000 6 H 2.072938 1.077360 2.195522 2.415821 3.043184 7 H 2.637533 2.138933 1.084887 3.708395 2.451237 8 H 3.198802 2.130697 1.086758 4.101531 3.514258 9 C 4.231673 3.712348 3.577652 4.773031 4.512008 10 C 3.712348 3.088431 2.534019 4.498658 3.841673 11 C 3.577652 2.534019 1.552494 4.450873 3.882211 12 H 4.773030 4.498658 4.450873 5.227459 4.918714 13 H 4.512008 3.841673 3.882211 4.918714 5.012019 14 H 3.897480 3.531983 2.850116 4.758564 3.721836 15 H 3.925055 2.736476 2.170581 4.627967 4.472586 16 H 4.486231 3.452218 2.159093 5.425223 4.655991 6 7 8 9 10 6 H 0.000000 7 H 3.073708 0.000000 8 H 2.529944 1.751621 0.000000 9 C 3.897480 3.925055 4.486231 0.000000 10 C 3.531983 2.736476 3.452218 1.315827 0.000000 11 C 2.850116 2.170581 2.159093 2.506746 1.507891 12 H 4.758564 4.627967 5.425223 1.073334 2.091165 13 H 3.721836 4.472586 4.655991 1.074958 2.093027 14 H 4.210536 2.619369 3.798151 2.072938 1.077360 15 H 2.619369 3.060123 2.517956 2.637533 2.138933 16 H 3.798151 2.517956 2.414382 3.198802 2.130697 11 12 13 14 15 11 C 0.000000 12 H 3.486709 0.000000 13 H 2.768075 1.824830 0.000000 14 H 2.195522 2.415821 3.043184 0.000000 15 H 1.084887 3.708395 2.451237 3.073708 0.000000 16 H 1.086758 4.101531 3.514258 2.529944 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324777 2.2749178 1.8234271 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185860 0.548311 -0.078620 0.396277 0.399826 -0.040426 2 C 0.548311 5.267898 0.268846 -0.051179 -0.054758 0.398272 3 C -0.078620 0.268846 5.459647 0.002621 -0.002003 -0.041344 4 H 0.396277 -0.051179 0.002621 0.467700 -0.021811 -0.002170 5 H 0.399826 -0.054758 -0.002003 -0.021811 0.471515 0.002328 6 H -0.040426 0.398272 -0.041344 -0.002170 0.002328 0.462424 7 H 0.001886 -0.049949 0.391173 0.000054 0.002350 0.002264 8 H 0.000915 -0.048454 0.387635 -0.000063 0.000067 -0.000442 9 C -0.000011 0.000819 0.000742 0.000009 0.000002 0.000025 10 C 0.000819 0.001074 -0.091710 0.000007 0.000060 0.000144 11 C 0.000742 -0.091710 0.246643 -0.000071 -0.000006 -0.000211 12 H 0.000009 0.000007 -0.000071 0.000000 0.000000 0.000000 13 H 0.000002 0.000060 -0.000006 0.000000 0.000000 0.000032 14 H 0.000025 0.000144 -0.000211 0.000000 0.000032 0.000013 15 H 0.000118 -0.001502 -0.041275 0.000000 0.000006 0.001932 16 H -0.000048 0.003914 -0.044728 0.000001 0.000000 -0.000032 7 8 9 10 11 12 1 C 0.001886 0.000915 -0.000011 0.000819 0.000742 0.000009 2 C -0.049949 -0.048454 0.000819 0.001074 -0.091710 0.000007 3 C 0.391173 0.387635 0.000742 -0.091710 0.246643 -0.000071 4 H 0.000054 -0.000063 0.000009 0.000007 -0.000071 0.000000 5 H 0.002350 0.000067 0.000002 0.000060 -0.000006 0.000000 6 H 0.002264 -0.000442 0.000025 0.000144 -0.000211 0.000000 7 H 0.500305 -0.023300 0.000118 -0.001502 -0.041275 0.000000 8 H -0.023300 0.504489 -0.000048 0.003914 -0.044728 0.000001 9 C 0.000118 -0.000048 5.185860 0.548311 -0.078620 0.396277 10 C -0.001502 0.003914 0.548311 5.267898 0.268846 -0.051179 11 C -0.041275 -0.044728 -0.078620 0.268846 5.459647 0.002621 12 H 0.000000 0.000001 0.396277 -0.051179 0.002621 0.467700 13 H 0.000006 0.000000 0.399826 -0.054758 -0.002003 -0.021811 14 H 0.001932 -0.000032 -0.040426 0.398272 -0.041344 -0.002170 15 H 0.002894 -0.000989 0.001886 -0.049949 0.391173 0.000054 16 H -0.000989 -0.001539 0.000915 -0.048454 0.387635 -0.000063 13 14 15 16 1 C 0.000002 0.000025 0.000118 -0.000048 2 C 0.000060 0.000144 -0.001502 0.003914 3 C -0.000006 -0.000211 -0.041275 -0.044728 4 H 0.000000 0.000000 0.000000 0.000001 5 H 0.000000 0.000032 0.000006 0.000000 6 H 0.000032 0.000013 0.001932 -0.000032 7 H 0.000006 0.001932 0.002894 -0.000989 8 H 0.000000 -0.000032 -0.000989 -0.001539 9 C 0.399826 -0.040426 0.001886 0.000915 10 C -0.054758 0.398272 -0.049949 -0.048454 11 C -0.002003 -0.041344 0.391173 0.387635 12 H -0.021811 -0.002170 0.000054 -0.000063 13 H 0.471515 0.002328 0.002350 0.000067 14 H 0.002328 0.462424 0.002264 -0.000442 15 H 0.002350 0.002264 0.500305 -0.023300 16 H 0.000067 -0.000442 -0.023300 0.504489 Mulliken atomic charges: 1 1 C -0.415685 2 C -0.191792 3 C -0.457339 4 H 0.208624 5 H 0.202393 6 H 0.217191 7 H 0.214034 8 H 0.222573 9 C -0.415685 10 C -0.191792 11 C -0.457339 12 H 0.208624 13 H 0.202393 14 H 0.217191 15 H 0.214034 16 H 0.222573 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004667 2 C 0.025399 3 C -0.020731 9 C -0.004667 10 C 0.025399 11 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129362 2 C 0.010914 3 C 0.098510 4 H 0.033175 5 H 0.035323 6 H 0.012440 7 H -0.019437 8 H -0.041563 9 C -0.129362 10 C 0.010914 11 C 0.098510 12 H 0.033175 13 H 0.035323 14 H 0.012440 15 H -0.019437 16 H -0.041563 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060864 2 C 0.023354 3 C 0.037510 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060864 10 C 0.023354 11 C 0.037510 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): = 723.6870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1940 ZZ= -36.3211 XY= 0.0006 XZ= -0.5893 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6270 ZZ= 2.4999 XY= 0.0006 XZ= -0.5893 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.6041 ZZZ= 0.0000 XYY= -0.0024 XXY= 7.6807 XXZ= 0.0002 XZZ= 0.0002 YZZ= 1.1673 YYZ= -0.0003 XYZ= 0.9353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1523 YYYY= -258.8027 ZZZZ= -99.8239 XXXY= 0.0419 XXXZ= -38.0248 YYYX= 0.0200 YYYZ= 0.0055 ZZZX= -28.6821 ZZZY= 0.0047 XXYY= -131.7636 XXZZ= -117.7525 YYZZ= -63.0264 XXYZ= 0.0023 YYXZ= -11.5304 ZZXY= 0.0081 N-N= 2.192360659477D+02 E-N=-9.767334370312D+02 KE= 2.312753318594D+02 Exact polarizability: 49.837 0.002 62.048 6.366 -0.001 55.822 Approx polarizability: 36.610 0.002 52.557 4.470 -0.001 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027925 -0.000378139 -0.000027588 2 6 -0.000154497 0.000370329 -0.000099101 3 6 -0.000016932 -0.000000173 0.000031450 4 1 -0.000012428 -0.000007866 -0.000029073 5 1 -0.000039715 -0.000076289 0.000339974 6 1 0.000028347 0.000063997 -0.000328556 7 1 -0.000009140 -0.000001696 0.000039830 8 1 0.000015102 0.000029868 0.000000448 9 6 0.000027814 -0.000378147 0.000027592 10 6 0.000154606 0.000370285 0.000099097 11 6 0.000016932 -0.000000179 -0.000031450 12 1 0.000012426 -0.000007870 0.000029073 13 1 0.000039692 -0.000076304 -0.000339973 14 1 -0.000028328 0.000064009 0.000328556 15 1 0.000009139 -0.000001699 -0.000039830 16 1 -0.000015093 0.000029873 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378147 RMS 0.000152250 This type of calculation cannot be archived. IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 17:49:00 2013.