Entering Link 1 = C:\G09W\l1.exe PID= 2684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\chairirc10.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41268 -0.00009 -0.27733 H 1.80389 -0.00028 -1.27955 C 0.97669 -1.20624 0.25685 C 0.97681 1.20626 0.25651 H 1.30095 -2.1258 -0.19812 H 0.82178 -1.2781 1.31742 H 1.30105 2.12562 -0.1989 H 0.82215 1.27855 1.31708 C -1.41254 -0.00004 0.27739 H -1.80285 -0.00022 1.27997 C -0.97684 -1.20621 -0.25693 C -0.97688 1.2063 -0.25659 H -1.3008 -2.12575 0.19831 H -0.82232 -1.27806 -1.31754 H -1.30074 2.12566 0.19909 H -0.8226 1.27856 -1.31721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412681 -0.000093 -0.277326 2 1 0 1.803893 -0.000284 -1.279552 3 6 0 0.976686 -1.206237 0.256851 4 6 0 0.976813 1.206258 0.256509 5 1 0 1.300953 -2.125804 -0.198122 6 1 0 0.821778 -1.278104 1.317421 7 1 0 1.301053 2.125619 -0.198902 8 1 0 0.822153 1.278547 1.317084 9 6 0 -1.412542 -0.000043 0.277387 10 1 0 -1.802853 -0.000220 1.279973 11 6 0 -0.976842 -1.206212 -0.256927 12 6 0 -0.976881 1.206302 -0.256586 13 1 0 -1.300802 -2.125753 0.198307 14 1 0 -0.822325 -1.278063 -1.317542 15 1 0 -1.300740 2.125663 0.199085 16 1 0 -0.822603 1.278556 -1.317205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389324 2.121115 0.000000 4 C 1.389332 2.121152 2.412495 0.000000 5 H 2.130118 2.437268 1.075989 3.378520 0.000000 6 H 2.127368 3.056410 1.074229 2.705850 1.801409 7 H 2.130085 2.437235 3.378490 1.075990 4.251423 8 H 2.127390 3.056425 2.705943 1.074227 3.756954 9 C 2.879165 3.573445 2.676516 2.676680 3.479659 10 H 3.572792 4.422644 3.197983 3.198377 4.041842 11 C 2.676745 3.198830 2.019961 3.146490 2.457124 12 C 2.676906 3.199220 3.146488 2.019947 4.036691 13 H 3.479605 4.042378 2.456805 4.036486 2.631784 14 H 2.776781 2.920819 2.391718 3.447664 2.545599 15 H 3.479722 4.042866 4.036281 2.456797 5.000155 16 H 2.777191 2.921528 3.448085 2.391590 4.165514 6 7 8 9 10 6 H 0.000000 7 H 3.756896 0.000000 8 H 2.556651 1.801413 0.000000 9 C 2.776201 3.479782 2.776621 0.000000 10 H 2.919431 4.042338 2.920151 1.075882 0.000000 11 C 2.391396 4.036493 3.447887 1.389306 2.121031 12 C 3.447454 2.457123 2.391272 1.389314 2.121070 13 H 2.544852 5.000159 4.165077 2.130114 2.437201 14 H 3.105818 4.164750 4.022663 2.127321 3.056371 15 H 4.164299 2.632057 2.544446 2.130083 2.437174 16 H 4.022655 2.545198 3.105592 2.127339 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412514 0.000000 13 H 1.075985 3.378527 0.000000 14 H 1.074217 2.705843 1.801477 0.000000 15 H 3.378498 1.075986 4.251416 3.756913 0.000000 16 H 2.705929 1.074214 3.756964 2.556619 1.801484 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): 4.5904721 4.0346836 2.4718110 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7672975589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.619321979 A.U. after 10 cycles Convg = 0.9756D-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=4652396. 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= 1.30D-09 7.09D-06. 27 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= 1.51D-14 2.14D-08. Inverted reduced A of dimension 318 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -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 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 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 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95873 2.00075 2.28258 2.30806 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303521 0.407690 0.438447 0.438452 -0.044477 -0.049701 2 H 0.407690 0.468900 -0.042434 -0.042427 -0.002381 0.002276 3 C 0.438447 -0.042434 5.373441 -0.112797 0.387647 0.397054 4 C 0.438452 -0.042427 -0.112797 5.373418 0.003386 0.000552 5 H -0.044477 -0.002381 0.387647 0.003386 0.471738 -0.024081 6 H -0.049701 0.002276 0.397054 0.000552 -0.024081 0.474438 7 H -0.044484 -0.002382 0.003386 0.387648 -0.000062 -0.000042 8 H -0.049696 0.002276 0.000551 0.397055 -0.000042 0.001854 9 C -0.052674 0.000011 -0.055874 -0.055853 0.001084 -0.006397 10 H 0.000011 0.000004 0.000218 0.000220 -0.000017 0.000403 11 C -0.055832 0.000217 0.093275 -0.018448 -0.010549 -0.021064 12 C -0.055811 0.000219 -0.018448 0.093271 0.000187 0.000462 13 H 0.001083 -0.000016 -0.010569 0.000187 -0.000291 -0.000567 14 H -0.006380 0.000401 -0.021031 0.000462 -0.000566 0.000964 15 H 0.001084 -0.000016 0.000187 -0.010568 0.000000 -0.000011 16 H -0.006376 0.000400 0.000461 -0.021036 -0.000011 -0.000005 7 8 9 10 11 12 1 C -0.044484 -0.049696 -0.052674 0.000011 -0.055832 -0.055811 2 H -0.002382 0.002276 0.000011 0.000004 0.000217 0.000219 3 C 0.003386 0.000551 -0.055874 0.000218 0.093275 -0.018448 4 C 0.387648 0.397055 -0.055853 0.000220 -0.018448 0.093271 5 H -0.000062 -0.000042 0.001084 -0.000017 -0.010549 0.000187 6 H -0.000042 0.001854 -0.006397 0.000403 -0.021064 0.000462 7 H 0.471760 -0.024083 0.001084 -0.000017 0.000187 -0.010548 8 H -0.024083 0.474431 -0.006392 0.000402 0.000461 -0.021069 9 C 0.001084 -0.006392 5.303591 0.407689 0.438451 0.438455 10 H -0.000017 0.000402 0.407689 0.468964 -0.042453 -0.042446 11 C 0.000187 0.000461 0.438451 -0.042453 5.373442 -0.112797 12 C -0.010548 -0.021069 0.438455 -0.042446 -0.112797 5.373419 13 H 0.000000 -0.000011 -0.044480 -0.002381 0.387649 0.003386 14 H -0.000011 -0.000005 -0.049702 0.002277 0.397041 0.000550 15 H -0.000291 -0.000568 -0.044487 -0.002382 0.003386 0.387650 16 H -0.000567 0.000964 -0.049698 0.002277 0.000549 0.397042 13 14 15 16 1 C 0.001083 -0.006380 0.001084 -0.006376 2 H -0.000016 0.000401 -0.000016 0.000400 3 C -0.010569 -0.021031 0.000187 0.000461 4 C 0.000187 0.000462 -0.010568 -0.021036 5 H -0.000291 -0.000566 0.000000 -0.000011 6 H -0.000567 0.000964 -0.000011 -0.000005 7 H 0.000000 -0.000011 -0.000291 -0.000567 8 H -0.000011 -0.000005 -0.000568 0.000964 9 C -0.044480 -0.049702 -0.044487 -0.049698 10 H -0.002381 0.002277 -0.002382 0.002277 11 C 0.387649 0.397041 0.003386 0.000549 12 C 0.003386 0.000550 0.387650 0.397042 13 H 0.471720 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474392 -0.000042 0.001855 15 H -0.000062 -0.000042 0.471741 -0.024070 16 H -0.000042 0.001855 -0.024070 0.474385 Mulliken atomic charges: 1 1 C -0.224856 2 H 0.207264 3 C -0.433514 4 C -0.433521 5 H 0.218435 6 H 0.223866 7 H 0.218421 8 H 0.223872 9 C -0.224807 10 H 0.207231 11 C -0.433516 12 C -0.433523 13 H 0.218463 14 H 0.223864 15 H 0.218450 16 H 0.223871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017592 3 C 0.008786 4 C 0.008773 9 C -0.017576 11 C 0.008811 12 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212576 2 H 0.027452 3 C 0.084225 4 C 0.084222 5 H 0.018074 6 H -0.009737 7 H 0.018051 8 H -0.009728 9 C -0.212651 10 H 0.027443 11 C 0.084231 12 C 0.084224 13 H 0.018094 14 H -0.009703 15 H 0.018073 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185124 2 H 0.000000 3 C 0.092562 4 C 0.092545 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185208 10 H 0.000000 11 C 0.092622 12 C 0.092604 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): = 569.8448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3843 YY= -35.6401 ZZ= -36.8780 XY= 0.0002 XZ= -2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4168 YY= 3.3274 ZZ= 2.0895 XY= 0.0002 XZ= -2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0101 YYY= -0.0024 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0016 XXZ= -0.0061 XZZ= -0.0021 YZZ= 0.0011 YYZ= 0.0017 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6223 YYYY= -308.2525 ZZZZ= -86.4859 XXXY= 0.0012 XXXZ= -13.2172 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.6618 ZZZY= 0.0001 XXYY= -111.4670 XXZZ= -73.4700 YYZZ= -68.8281 XXYZ= 0.0001 YYXZ= -4.0318 ZZXY= 0.0001 N-N= 2.317672975589D+02 E-N=-1.001874884906D+03 KE= 2.312270546756D+02 Exact polarizability: 64.170 0.000 70.931 -5.817 0.000 49.759 Approx polarizability: 63.902 0.000 69.179 -7.409 0.000 45.875 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 -0.000173468 0.000000125 -0.000079649 2 1 0.000075020 0.000002847 0.000035028 3 6 0.000044527 0.000028645 0.000071843 4 6 0.000042619 -0.000030974 0.000076176 5 1 -0.000032489 -0.000011078 -0.000015874 6 1 0.000055301 0.000007681 0.000020917 7 1 -0.000032558 0.000013522 -0.000010262 8 1 0.000058266 -0.000011130 0.000023297 9 6 0.000164257 0.000000318 0.000112344 10 1 -0.000099955 0.000003025 -0.000044679 11 6 -0.000023312 0.000033571 -0.000062691 12 6 -0.000020594 -0.000036299 -0.000066629 13 1 0.000017874 -0.000010927 0.000002867 14 1 -0.000044750 -0.000002833 -0.000028449 15 1 0.000017268 0.000013348 -0.000003046 16 1 -0.000048006 0.000000160 -0.000031194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173468 RMS 0.000054131 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 1.412688 0.006849 -0.277321 2 1 0 1.803894 0.002595 -1.279549 3 6 0 0.953918 -1.209719 0.253637 4 6 0 0.999595 1.202776 0.259730 5 1 0 1.301054 -2.124685 -0.195920 6 1 0 0.832314 -1.280484 1.320252 7 1 0 1.300973 2.126738 -0.201088 8 1 0 0.811612 1.276164 1.314265 9 6 0 -1.412536 0.006900 0.277396 10 1 0 -1.802842 0.002664 1.279983 11 6 0 -0.954062 -1.209696 -0.253702 12 6 0 -0.999651 1.202819 -0.259792 13 1 0 -1.300915 -2.124636 0.196117 14 1 0 -0.832836 -1.280447 -1.320347 15 1 0 -1.300624 2.126780 0.201286 16 1 0 -0.812062 1.276169 -1.314386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.404430 2.131390 0.000000 4 C 1.374523 2.111093 2.412935 0.000000 5 H 2.136006 2.439757 1.076925 3.372016 0.000000 6 H 2.132205 3.057650 1.075854 2.705415 1.797545 7 H 2.124199 2.434746 3.385139 1.075587 4.251425 8 H 2.122640 3.055236 2.706436 1.073669 3.753130 9 C 2.879167 3.573446 2.660983 2.692361 3.482994 10 H 3.572793 4.422641 3.181664 3.214785 4.042039 11 C 2.661211 3.182504 1.974279 3.146492 2.434356 12 C 2.692588 3.215635 3.146487 2.065645 4.045937 13 H 3.482960 4.042590 2.434061 4.045746 2.631337 14 H 2.790593 2.932611 2.382208 3.467109 2.555496 15 H 3.476383 4.042656 4.027148 2.479558 5.000145 16 H 2.763365 2.909713 3.428851 2.401110 4.157166 6 7 8 9 10 6 H 0.000000 7 H 3.760755 0.000000 8 H 2.556739 1.805338 0.000000 9 C 2.790028 3.476463 2.762782 0.000000 10 H 2.931236 4.042145 2.908324 1.075890 0.000000 11 C 2.381907 4.027374 3.428648 1.404411 2.131300 12 C 3.466905 2.479908 2.400772 1.374506 2.111017 13 H 2.554787 5.000177 4.156737 2.136003 2.439693 14 H 3.121776 4.173103 4.022642 2.132158 3.057614 15 H 4.172644 2.632530 2.534524 2.124196 2.434682 16 H 4.022656 2.535314 3.089680 2.122589 3.055194 11 12 13 14 15 11 C 0.000000 12 C 2.412954 0.000000 13 H 1.076921 3.372027 0.000000 14 H 1.075841 2.705405 1.797614 0.000000 15 H 3.385143 1.075584 4.251418 3.760770 0.000000 16 H 2.706425 1.073657 3.753141 2.556707 1.805407 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): 4.5903834 4.0338486 2.4714810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7661666050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.620547704 A.U. after 10 cycles Convg = 0.7783D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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. 27 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= 1.66D-14 2.11D-08. Inverted reduced A of dimension 318 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 -0.000113876 0.003555392 -0.000432820 2 1 0.000124825 0.000136117 0.000049790 3 6 -0.012638849 -0.002310259 -0.001473090 4 6 0.012599437 -0.001257509 0.002267609 5 1 -0.000037141 0.000182669 0.000151254 6 1 0.000454513 -0.000058907 -0.000230856 7 1 0.000026646 -0.000076395 -0.000022062 8 1 -0.000435016 -0.000170788 -0.000475602 9 6 0.000104960 0.003555943 0.000465324 10 1 -0.000149631 0.000136617 -0.000059342 11 6 0.012659639 -0.002306696 0.001481551 12 6 -0.012577908 -0.001262978 -0.002256145 13 1 0.000021521 0.000183017 -0.000164489 14 1 -0.000443244 -0.000069573 0.000223502 15 1 -0.000040712 -0.000076927 0.000008666 16 1 0.000444835 -0.000159724 0.000466711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659639 RMS 0.003798894 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 1.412494 0.013368 -0.277876 2 1 0 1.806184 0.005284 -1.279049 3 6 0 0.931084 -1.213550 0.250348 4 6 0 1.022466 1.200065 0.263202 5 1 0 1.301220 -2.123343 -0.193409 6 1 0 0.840800 -1.282379 1.321402 7 1 0 1.303140 2.127680 -0.202160 8 1 0 0.800817 1.273333 1.310309 9 6 0 -1.412375 0.013420 0.277953 10 1 0 -1.805623 0.005360 1.279304 11 6 0 -0.931191 -1.213520 -0.250397 12 6 0 -1.022487 1.200101 -0.263245 13 1 0 -1.301277 -2.123292 0.193454 14 1 0 -0.841103 -1.282350 -1.321462 15 1 0 -1.302978 2.127721 0.202206 16 1 0 -0.801067 1.273352 -1.310410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.419895 2.142524 0.000000 4 C 1.361300 2.102440 2.415378 0.000000 5 H 2.141273 2.442264 1.077796 3.366190 0.000000 6 H 2.136231 3.058168 1.077054 2.704685 1.792724 7 H 2.118492 2.432552 3.392197 1.075085 4.251032 8 H 2.117545 3.053439 2.706488 1.072815 3.748197 9 C 2.879034 3.575394 2.645376 2.708652 3.485906 10 H 3.575074 4.426095 3.167657 3.233863 4.043851 11 C 2.645538 3.168096 1.928422 3.147373 2.411366 12 C 2.708817 3.234320 3.147368 2.111630 4.055832 13 H 3.485975 4.044183 2.411287 4.055780 2.631094 14 H 2.801188 2.944134 2.369802 3.485173 2.563069 15 H 3.474876 4.045460 4.019631 2.504388 5.000990 16 H 2.748371 2.899438 3.408958 2.409751 4.147872 6 7 8 9 10 6 H 0.000000 7 H 3.763443 0.000000 8 H 2.556049 1.808259 0.000000 9 C 2.800836 3.474856 2.747973 0.000000 10 H 2.943399 4.045168 2.898662 1.075831 0.000000 11 C 2.369651 4.019723 3.408826 1.419885 2.142495 12 C 3.485062 2.504531 2.409538 1.361293 2.102419 13 H 2.562791 5.001026 4.147678 2.141267 2.442252 14 H 3.132655 4.180779 4.019159 2.136236 3.058183 15 H 4.180570 2.637302 2.526623 2.118483 2.432531 16 H 4.019195 2.527010 3.071514 2.117551 3.053449 11 12 13 14 15 11 C 0.000000 12 C 2.415381 0.000000 13 H 1.077800 3.366191 0.000000 14 H 1.077049 2.704679 1.792740 0.000000 15 H 3.392191 1.075080 4.251022 3.763439 0.000000 16 H 2.706491 1.072822 3.748201 2.556040 1.808277 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): 4.5881603 4.0312910 2.4696887 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7488657882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.623967990 A.U. after 10 cycles Convg = 0.7474D-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=4652396. 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. 27 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= 2.11D-14 2.30D-08. Inverted reduced A of dimension 318 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 -0.000005466 0.005630088 -0.000720208 2 1 0.000163655 0.000213420 0.000034754 3 6 -0.022863544 -0.003805039 -0.003329470 4 6 0.022717790 -0.001875857 0.003952760 5 1 -0.000086181 0.000248220 0.000245930 6 1 0.000534687 -0.000132369 -0.000230341 7 1 0.000350306 -0.000022540 0.000008657 8 1 -0.000827871 -0.000257857 -0.000663967 9 6 -0.000011213 0.005631762 0.000713105 10 1 -0.000173363 0.000213242 -0.000039551 11 6 0.022872431 -0.003804570 0.003341546 12 6 -0.022706016 -0.001879711 -0.003950320 13 1 0.000085561 0.000251058 -0.000249552 14 1 -0.000529097 -0.000130857 0.000227857 15 1 -0.000353390 -0.000019929 -0.000009686 16 1 0.000831713 -0.000259061 0.000668488 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872431 RMS 0.006824045 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # 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 1.412420 0.018948 -0.278582 2 1 0 1.808658 0.007443 -1.278661 3 6 0 0.908026 -1.217217 0.246696 4 6 0 1.045432 1.198129 0.266910 5 1 0 1.300078 -2.121808 -0.191085 6 1 0 0.846111 -1.284032 1.321109 7 1 0 1.308991 2.128514 -0.202022 8 1 0 0.790576 1.270700 1.305752 9 6 0 -1.412315 0.019003 0.278652 10 1 0 -1.808188 0.007521 1.278878 11 6 0 -0.908125 -1.217184 -0.246740 12 6 0 -1.045445 1.198164 -0.266947 13 1 0 -1.300148 -2.121755 0.191110 14 1 0 -0.846365 -1.283988 -1.321161 15 1 0 -1.308848 2.128559 0.202049 16 1 0 -0.790787 1.270710 -1.305843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.434725 2.153519 0.000000 4 C 1.350078 2.095003 2.419336 0.000000 5 H 2.145487 2.444419 1.078723 3.361040 0.000000 6 H 2.139504 3.058302 1.078267 2.704106 1.787369 7 H 2.113487 2.430589 3.399417 1.074698 4.250345 8 H 2.112744 3.051475 2.706496 1.072106 3.742890 9 C 2.879173 3.577712 2.629304 2.725986 3.487234 10 H 3.577447 4.429738 3.153283 3.253425 4.044274 11 C 2.629442 3.153646 1.881989 3.148644 2.386965 12 C 2.726131 3.253811 3.148642 2.157955 4.065643 13 H 3.487298 4.044550 2.386904 4.065602 2.628165 14 H 2.808331 2.952752 2.353831 3.501681 2.566366 15 H 3.476603 4.050985 4.013819 2.532300 5.002667 16 H 2.734281 2.890276 3.389118 2.418784 4.138065 6 7 8 9 10 6 H 0.000000 7 H 3.765588 0.000000 8 H 2.555382 1.810519 0.000000 9 C 2.808043 3.476577 2.733937 0.000000 10 H 2.952151 4.050738 2.889622 1.075778 0.000000 11 C 2.353713 4.013888 3.389009 1.434714 2.153492 12 C 3.501601 2.532416 2.418598 1.350072 2.094990 13 H 2.566146 5.002694 4.137911 2.145481 2.444414 14 H 3.137844 4.188460 4.013313 2.139506 3.058317 15 H 4.188308 2.648840 2.522234 2.113481 2.430577 16 H 4.013355 2.522561 3.053053 2.112745 3.051480 11 12 13 14 15 11 C 0.000000 12 C 2.419333 0.000000 13 H 1.078723 3.361035 0.000000 14 H 1.078266 2.704085 1.787383 0.000000 15 H 3.399410 1.074696 4.250337 3.765572 0.000000 16 H 2.706490 1.072109 3.742878 2.555348 1.810533 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): 4.5848399 4.0271590 2.4667899 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7259064739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.628959888 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=4652396. 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. 26 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= 2.62D-14 2.51D-08. Inverted reduced A of dimension 317 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 -0.000104410 0.006009520 -0.001188998 2 1 0.000313411 0.000202947 0.000057470 3 6 -0.029334300 -0.004487392 -0.004760062 4 6 0.029265915 -0.001588562 0.005351139 5 1 -0.000287141 0.000272131 0.000261781 6 1 0.000358487 -0.000148843 -0.000300026 7 1 0.000881056 0.000032662 0.000126872 8 1 -0.000918515 -0.000294425 -0.000775938 9 6 0.000088500 0.006011068 0.001181272 10 1 -0.000321141 0.000203270 -0.000060686 11 6 0.029344269 -0.004485161 0.004766569 12 6 -0.029257716 -0.001589693 -0.005345044 13 1 0.000285736 0.000272438 -0.000263634 14 1 -0.000353950 -0.000147741 0.000300449 15 1 -0.000882047 0.000033082 -0.000128205 16 1 0.000921845 -0.000295301 0.000777039 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344269 RMS 0.008735629 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94278 # 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 1.412265 0.023422 -0.279537 2 1 0 1.812102 0.008834 -1.278090 3 6 0 0.884980 -1.220537 0.242724 4 6 0 1.068579 1.196964 0.270969 5 1 0 1.296827 -2.120254 -0.189188 6 1 0 0.848170 -1.285341 1.319576 7 1 0 1.319390 2.129329 -0.200402 8 1 0 0.782123 1.268378 1.301029 9 6 0 -1.412171 0.023478 0.279602 10 1 0 -1.811693 0.008915 1.278283 11 6 0 -0.885072 -1.220503 -0.242764 12 6 0 -1.068587 1.196998 -0.271001 13 1 0 -1.296908 -2.120201 0.189200 14 1 0 -0.848386 -1.285287 -1.319620 15 1 0 -1.319254 2.129376 0.200418 16 1 0 -0.782306 1.268381 -1.301116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448524 2.164205 0.000000 4 C 1.341036 2.089034 2.424627 0.000000 5 H 2.148683 2.446269 1.079656 3.356751 0.000000 6 H 2.142015 3.058092 1.079428 2.703700 1.781781 7 H 2.109439 2.429131 3.406857 1.074431 4.249658 8 H 2.108360 3.049453 2.706527 1.071533 3.737445 9 C 2.879248 3.580859 2.612630 2.744315 3.486262 10 H 3.580631 4.434742 3.139424 3.274464 4.043481 11 C 2.612749 3.139732 1.835424 3.150368 2.360742 12 C 2.744445 3.274803 3.150368 2.204816 4.075051 13 H 3.486323 4.043720 2.360698 4.075021 2.621191 14 H 2.811589 2.958830 2.334453 3.516575 2.564564 15 H 3.482326 4.060552 4.010282 2.564395 5.005500 16 H 2.722074 2.884085 3.370164 2.429471 4.128200 6 7 8 9 10 6 H 0.000000 7 H 3.767274 0.000000 8 H 2.554640 1.812233 0.000000 9 C 2.811351 3.482303 2.721767 0.000000 10 H 2.958323 4.060338 2.883513 1.075730 0.000000 11 C 2.334359 4.010339 3.370069 1.448513 2.164181 12 C 3.516518 2.564500 2.429301 1.341031 2.089026 13 H 2.564391 5.005528 4.128074 2.148678 2.446271 14 H 3.137460 4.196607 4.005942 2.142015 3.058107 15 H 4.196491 2.668914 2.523579 2.109433 2.429124 16 H 4.005993 2.523872 3.036215 2.108360 3.049458 11 12 13 14 15 11 C 0.000000 12 C 2.424622 0.000000 13 H 1.079656 3.356743 0.000000 14 H 1.079427 2.703670 1.781793 0.000000 15 H 3.406848 1.074429 4.249650 3.767248 0.000000 16 H 2.706514 1.071536 3.737425 2.554591 1.812245 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): 4.5806508 4.0208968 2.4627579 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6923739933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.634825121 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=4652396. 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. 26 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= 2.89D-14 2.49D-08. Inverted reduced A of dimension 317 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 -0.000277182 0.005138807 -0.001611744 2 1 0.000460655 0.000112365 0.000085718 3 6 -0.031991816 -0.004340603 -0.005680679 4 6 0.032457621 -0.000857511 0.006283415 5 1 -0.000570652 0.000261843 0.000219516 6 1 0.000005189 -0.000124254 -0.000399382 7 1 0.001563422 0.000067696 0.000311465 8 1 -0.000771304 -0.000260510 -0.000795316 9 6 0.000262388 0.005140449 0.001604376 10 1 -0.000466889 0.000112747 -0.000088301 11 6 0.032000964 -0.004338655 0.005686393 12 6 -0.032450803 -0.000857928 -0.006277967 13 1 0.000569753 0.000262070 -0.000220983 14 1 -0.000001364 -0.000123382 0.000399811 15 1 -0.001563938 0.000068009 -0.000312394 16 1 0.000773956 -0.000261141 0.000796073 ------------------------------------------------------------------- Cartesian Forces: Max 0.032457621 RMS 0.009578915 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25699 # 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 1.411986 0.026770 -0.280712 2 1 0 1.816524 0.009206 -1.277286 3 6 0 0.862281 -1.223372 0.238496 4 6 0 1.091971 1.196456 0.275362 5 1 0 1.291231 -2.118814 -0.187816 6 1 0 0.846917 -1.286245 1.317013 7 1 0 1.335270 2.130072 -0.197100 8 1 0 0.776053 1.266637 1.296402 9 6 0 -1.411902 0.026827 0.280771 10 1 0 -1.816163 0.009291 1.277460 11 6 0 -0.862366 -1.223337 -0.238532 12 6 0 -1.091974 1.196491 -0.275390 13 1 0 -1.291318 -2.118759 0.187817 14 1 0 -0.847104 -1.286184 -1.317051 15 1 0 -1.335137 2.130121 0.197110 16 1 0 -0.776215 1.266637 -1.296485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.461030 2.174264 0.000000 4 C 1.334089 2.084528 2.430984 0.000000 5 H 2.150986 2.447722 1.080535 3.353394 0.000000 6 H 2.143837 3.057567 1.080458 2.703496 1.776260 7 H 2.106361 2.428267 3.414535 1.074269 4.249124 8 H 2.104512 3.047554 2.706796 1.071099 3.732237 9 C 2.879168 3.584772 2.595515 2.763592 3.482855 10 H 3.584571 4.441074 3.126175 3.297091 4.041257 11 C 2.595617 3.126440 1.789404 3.152605 2.332902 12 C 2.763710 3.297393 3.152607 2.252320 4.083941 13 H 3.482911 4.041466 2.332869 4.083918 2.609724 14 H 2.810932 2.962184 2.312071 3.529773 2.557522 15 H 3.492719 4.074935 4.009523 2.601674 5.009932 16 H 2.712433 2.881631 3.352757 2.442488 4.118829 6 7 8 9 10 6 H 0.000000 7 H 3.768587 0.000000 8 H 2.553949 1.813502 0.000000 9 C 2.810733 3.492700 2.712154 0.000000 10 H 2.961752 4.074748 2.881122 1.075696 0.000000 11 C 2.311997 4.009572 3.352672 1.461019 2.174242 12 C 3.529734 2.601772 2.442330 1.334085 2.084523 13 H 2.557384 5.009959 4.118725 2.150982 2.447730 14 H 3.131773 4.205693 3.997709 2.143836 3.057584 15 H 4.205603 2.699346 2.532028 2.106357 2.428264 16 H 3.997767 2.532299 3.022019 2.104510 3.047557 11 12 13 14 15 11 C 0.000000 12 C 2.430976 0.000000 13 H 1.080535 3.353384 0.000000 14 H 1.080456 2.703460 1.776270 0.000000 15 H 3.414524 1.074268 4.249117 3.768555 0.000000 16 H 2.706779 1.071102 3.732210 2.553888 1.813512 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): 4.5760756 4.0117731 2.4575191 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6460677524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.640975815 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=4652396. 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. 26 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 2.42D-08. Inverted reduced A of dimension 317 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 -0.000479075 0.003720935 -0.001869987 2 1 0.000578771 -0.000025122 0.000118212 3 6 -0.031393729 -0.003591252 -0.006007413 4 6 0.033125705 -0.000159104 0.006712059 5 1 -0.000840290 0.000223895 0.000151189 6 1 -0.000368703 -0.000075260 -0.000465878 7 1 0.002273724 0.000072187 0.000511586 8 1 -0.000468997 -0.000168504 -0.000740937 9 6 0.000465669 0.003722505 0.001863160 10 1 -0.000583890 -0.000024737 -0.000120334 11 6 0.031402018 -0.003589519 0.006012551 12 6 -0.033119976 -0.000159004 -0.006707430 13 1 0.000839726 0.000224041 -0.000152377 14 1 0.000371924 -0.000074570 0.000466252 15 1 -0.002274048 0.000072470 -0.000512199 16 1 0.000471171 -0.000168961 0.000741547 ------------------------------------------------------------------- Cartesian Forces: Max 0.033125705 RMS 0.009579258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57117 # 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 1.411577 0.029077 -0.282047 2 1 0 1.821908 0.008363 -1.276176 3 6 0 0.840413 -1.225602 0.234163 4 6 0 1.115757 1.196412 0.280041 5 1 0 1.283475 -2.117571 -0.186942 6 1 0 0.842724 -1.286668 1.313754 7 1 0 1.357384 2.130578 -0.192027 8 1 0 0.772828 1.265750 1.292065 9 6 0 -1.411502 0.029136 0.282101 10 1 0 -1.821588 0.008451 1.276334 11 6 0 -0.840493 -1.225566 -0.234196 12 6 0 -1.115757 1.196446 -0.280067 13 1 0 -1.283567 -2.117517 0.186934 14 1 0 -0.842886 -1.286602 -1.313787 15 1 0 -1.357253 2.130630 0.192032 16 1 0 -0.772974 1.265746 -1.292146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.472046 2.183375 0.000000 4 C 1.328955 2.081327 2.438047 0.000000 5 H 2.152569 2.448660 1.081315 3.350923 0.000000 6 H 2.145077 3.056737 1.081319 2.703478 1.771088 7 H 2.104126 2.427954 3.422403 1.074196 4.248795 8 H 2.101235 3.045892 2.707501 1.070794 3.727611 9 C 2.878895 3.589374 2.578331 2.783807 3.477248 10 H 3.589197 4.448638 3.113721 3.321423 4.037643 11 C 2.578418 3.113950 1.744937 3.155524 2.304158 12 C 2.783913 3.321694 3.155527 2.300734 4.092395 13 H 3.477299 4.037825 2.304134 4.092377 2.594125 14 H 2.806796 2.963018 2.287655 3.541459 2.545918 15 H 3.508232 4.094719 4.011958 2.645050 5.016401 16 H 2.705904 2.883519 3.337582 2.458432 4.110632 6 7 8 9 10 6 H 0.000000 7 H 3.769591 0.000000 8 H 2.553467 1.814431 0.000000 9 C 2.806632 3.508217 2.705650 0.000000 10 H 2.962650 4.094554 2.883062 1.075685 0.000000 11 C 2.287597 4.012000 3.337504 1.472036 2.183356 12 C 3.541436 2.645142 2.458283 1.328952 2.081325 13 H 2.545810 5.016427 4.110544 2.152566 2.448673 14 H 3.121739 4.216237 3.989424 2.145075 3.056754 15 H 4.216169 2.741670 2.548595 2.104123 2.427954 16 H 3.989488 2.548847 3.011254 2.101233 3.045894 11 12 13 14 15 11 C 0.000000 12 C 2.438035 0.000000 13 H 1.081315 3.350910 0.000000 14 H 1.081318 2.703436 1.771097 0.000000 15 H 3.422391 1.074196 4.248788 3.769554 0.000000 16 H 2.707481 1.070797 3.727580 2.553397 1.814440 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): 4.5717717 3.9986039 2.4508830 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.5822349286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.646982139 A.U. after 11 cycles Convg = 0.1851D-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=4652396. 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. 25 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= 2.66D-14 2.23D-08. Inverted reduced A of dimension 316 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 -0.000615071 0.002295531 -0.001924361 2 1 0.000655239 -0.000173237 0.000152687 3 6 -0.028265534 -0.002523795 -0.005709634 4 6 0.032141271 0.000248354 0.006674741 5 1 -0.001005201 0.000173984 0.000089176 6 1 -0.000640701 -0.000013594 -0.000472000 7 1 0.002897300 0.000033257 0.000684883 8 1 -0.000104823 -0.000042676 -0.000639699 9 6 0.000603204 0.002296907 0.001918171 10 1 -0.000659463 -0.000172891 -0.000154457 11 6 0.028272896 -0.002522265 0.005714274 12 6 -0.032136446 0.000248874 -0.006670934 13 1 0.001004891 0.000174071 -0.000090135 14 1 0.000643364 -0.000013051 0.000472302 15 1 -0.002897554 0.000033526 -0.000685261 16 1 0.000106626 -0.000042997 0.000640249 ------------------------------------------------------------------- Cartesian Forces: Max 0.032141271 RMS 0.008982455 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88534 # 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 1.411097 0.030484 -0.283470 2 1 0 1.828237 0.006177 -1.274691 3 6 0 0.820026 -1.227134 0.229961 4 6 0 1.140197 1.196602 0.284950 5 1 0 1.274193 -2.116536 -0.186405 6 1 0 0.836350 -1.286504 1.310211 7 1 0 1.386326 2.130559 -0.185196 8 1 0 0.772816 1.265956 1.288155 9 6 0 -1.411031 0.030543 0.283520 10 1 0 -1.827953 0.006268 1.274834 11 6 0 -0.820101 -1.227096 -0.229990 12 6 0 -1.140193 1.196637 -0.284973 13 1 0 -1.274288 -2.116481 0.186389 14 1 0 -0.836490 -1.286434 -1.310241 15 1 0 -1.386197 2.130613 0.185199 16 1 0 -0.772946 1.265949 -1.288232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.481411 2.191237 0.000000 4 C 1.325263 2.079180 2.445410 0.000000 5 H 2.153568 2.448926 1.081972 3.349181 0.000000 6 H 2.145836 3.055582 1.082004 2.703572 1.766499 7 H 2.102519 2.428020 3.430328 1.074193 4.248575 8 H 2.098523 3.044525 2.708782 1.070606 3.723836 9 C 2.878521 3.594645 2.561687 2.805077 3.470044 10 H 3.594488 4.457331 3.102392 3.347637 4.032968 11 C 2.561760 3.102588 1.703400 3.159469 2.275757 12 C 2.805173 3.347882 3.159475 2.350529 4.100743 13 H 3.470089 4.033124 2.275739 4.100728 2.575603 14 H 2.800032 2.961904 2.262694 3.552097 2.531217 15 H 3.529171 4.120327 4.017946 2.695365 5.025340 16 H 2.702955 2.890218 3.325347 2.477867 4.104389 6 7 8 9 10 6 H 0.000000 7 H 3.770283 0.000000 8 H 2.553346 1.815130 0.000000 9 C 2.799899 3.529159 2.702725 0.000000 10 H 2.961591 4.120180 2.889807 1.075694 0.000000 11 C 2.262649 4.017981 3.325275 1.481401 2.191221 12 C 3.552087 2.695452 2.477728 1.325259 2.079180 13 H 2.531132 5.025365 4.104315 2.153566 2.448943 14 H 3.108884 4.228767 3.981986 2.145833 3.055600 15 H 4.228718 2.797155 2.574001 2.102517 2.428022 16 H 3.982055 2.574236 3.004522 2.098520 3.044527 11 12 13 14 15 11 C 0.000000 12 C 2.445397 0.000000 13 H 1.081972 3.349167 0.000000 14 H 1.082003 2.703526 1.766507 0.000000 15 H 3.430315 1.074193 4.248569 3.770242 0.000000 16 H 2.708759 1.070609 3.723800 2.553269 1.815137 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): 4.5684563 3.9796423 2.4424677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.4894373407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.652555532 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=4652396. 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. 25 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= 2.43D-14 2.62D-08. Inverted reduced A of dimension 316 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 -0.000569056 0.001139239 -0.001794227 2 1 0.000688053 -0.000302225 0.000183592 3 6 -0.023361743 -0.001385310 -0.004846889 4 6 0.030176610 0.000327249 0.006264444 5 1 -0.001015465 0.000128991 0.000055794 6 1 -0.000752044 0.000053369 -0.000416024 7 1 0.003349651 -0.000053292 0.000804053 8 1 0.000251660 0.000089939 -0.000518185 9 6 0.000558846 0.001140346 0.001788751 10 1 -0.000691524 -0.000301949 -0.000185084 11 6 0.023368114 -0.001383994 0.004851009 12 6 -0.030172571 0.000328122 -0.006261390 13 1 0.001015334 0.000129035 -0.000056544 14 1 0.000754183 0.000053784 0.000416264 15 1 -0.003349893 -0.000053037 -0.000804269 16 1 -0.000250155 0.000089733 0.000518704 ------------------------------------------------------------------- Cartesian Forces: Max 0.030176610 RMS 0.008012019 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19945 # 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 1.410719 0.031143 -0.284903 2 1 0 1.835488 0.002603 -1.272790 3 6 0 0.801954 -1.227898 0.226206 4 6 0 1.165595 1.196808 0.290022 5 1 0 1.264424 -2.115638 -0.185911 6 1 0 0.828843 -1.285604 1.306851 7 1 0 1.422432 2.129625 -0.176745 8 1 0 0.776360 1.267437 1.284767 9 6 0 -1.410661 0.031204 0.284949 10 1 0 -1.835237 0.002697 1.272920 11 6 0 -0.802023 -1.227859 -0.226233 12 6 0 -1.165588 1.196844 -0.290042 13 1 0 -1.264519 -2.115584 0.185889 14 1 0 -0.828963 -1.285530 -1.306877 15 1 0 -1.422306 2.129682 0.176747 16 1 0 -0.776475 1.267429 -1.284841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488964 2.197570 0.000000 4 C 1.322649 2.077803 2.452653 0.000000 5 H 2.154037 2.448339 1.082498 3.347922 0.000000 6 H 2.146179 3.054072 1.082518 2.703648 1.762676 7 H 2.101299 2.428199 3.438069 1.074236 4.248213 8 H 2.096353 3.043461 2.710701 1.070518 3.721062 9 C 2.878353 3.600674 2.546459 2.827677 3.462184 10 H 3.600535 4.467087 3.092692 3.375942 4.027832 11 C 2.546518 3.092860 1.666566 3.164972 2.249439 12 C 2.827763 3.376161 3.164981 2.402268 4.109543 13 H 3.462222 4.027965 2.249427 4.109531 2.556127 14 H 2.791815 2.959687 2.239097 3.562352 2.515534 15 H 3.555702 4.151969 4.027793 2.753238 5.037140 16 H 2.704089 2.902117 3.316829 2.501363 4.100982 6 7 8 9 10 6 H 0.000000 7 H 3.770569 0.000000 8 H 2.553675 1.815708 0.000000 9 C 2.791710 3.555692 2.703880 0.000000 10 H 2.959424 4.151838 2.901749 1.075716 0.000000 11 C 2.239063 4.027821 3.316762 1.488955 2.197557 12 C 3.562355 2.753319 2.501233 1.322646 2.077804 13 H 2.515469 5.037163 4.100920 2.154035 2.448360 14 H 3.095140 4.243731 3.976345 2.146176 3.054091 15 H 4.243699 2.866617 2.608698 2.101298 2.428204 16 H 3.976416 2.608917 3.002362 2.096350 3.043463 11 12 13 14 15 11 C 0.000000 12 C 2.452639 0.000000 13 H 1.082499 3.347906 0.000000 14 H 1.082517 2.703599 1.762683 0.000000 15 H 3.438055 1.074236 4.248207 3.770526 0.000000 16 H 2.710676 1.070521 3.721023 2.553593 1.815714 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): 4.5668173 3.9526538 2.4316877 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.3468992845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.657531034 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=4652396. 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= 2.28D-14 2.69D-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 -0.000244870 0.000338537 -0.001528824 2 1 0.000681911 -0.000392504 0.000203527 3 6 -0.017542219 -0.000363908 -0.003593165 4 6 0.027688260 0.000171164 0.005591611 5 1 -0.000875161 0.000098461 0.000058880 6 1 -0.000707971 0.000119998 -0.000314306 7 1 0.003578353 -0.000178935 0.000856885 8 1 0.000558571 0.000205344 -0.000395008 9 6 0.000236397 0.000339349 0.001524112 10 1 -0.000684730 -0.000392316 -0.000204792 11 6 0.017547547 -0.000362832 0.003596717 12 6 -0.027684930 0.000172326 -0.005589211 13 1 0.000875147 0.000098481 -0.000059430 14 1 0.000709624 0.000120294 0.000314503 15 1 -0.003578614 -0.000178705 -0.000857004 16 1 -0.000557316 0.000205244 0.000395504 ------------------------------------------------------------------- Cartesian Forces: Max 0.027688260 RMS 0.006884010 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51346 # 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 1.410765 0.031210 -0.286256 2 1 0 1.843595 -0.002281 -1.270511 3 6 0 0.787098 -1.227865 0.223249 4 6 0 1.192136 1.196844 0.295154 5 1 0 1.255450 -2.114765 -0.185070 6 1 0 0.821374 -1.283789 1.304141 7 1 0 1.465387 2.127359 -0.167011 8 1 0 0.783773 1.270267 1.281992 9 6 0 -1.410715 0.031271 0.286297 10 1 0 -1.843374 -0.002185 1.270629 11 6 0 -0.787163 -1.227825 -0.223272 12 6 0 -1.192126 1.196881 -0.295172 13 1 0 -1.255545 -2.114711 0.185042 14 1 0 -0.821476 -1.283713 -1.304164 15 1 0 -1.465264 2.127420 0.167012 16 1 0 -0.783875 1.270258 -1.282061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494599 2.202172 0.000000 4 C 1.320810 2.076922 2.459357 0.000000 5 H 2.153967 2.446771 1.082899 3.346846 0.000000 6 H 2.146152 3.052218 1.082880 2.703527 1.759742 7 H 2.100249 2.428193 3.445273 1.074301 4.247355 8 H 2.094703 3.042675 2.713228 1.070513 3.719300 9 C 2.878987 3.607673 2.533729 2.851923 3.454865 10 H 3.607552 4.477849 3.085236 3.406397 4.023029 11 C 2.533776 3.085377 1.636361 3.172603 2.227193 12 C 2.852001 3.406593 3.172614 2.456255 4.119436 13 H 3.454897 4.023141 2.227184 4.119425 2.538125 14 H 2.783534 2.957331 2.218924 3.572900 2.501329 15 H 3.587630 4.189349 4.041563 2.818540 5.051968 16 H 2.709854 2.919432 3.312783 2.529351 4.101295 6 7 8 9 10 6 H 0.000000 7 H 3.770276 0.000000 8 H 2.554429 1.816264 0.000000 9 C 2.783453 3.587622 2.709667 0.000000 10 H 2.957113 4.189232 2.919104 1.075743 0.000000 11 C 2.218899 4.041585 3.312721 1.494591 2.202162 12 C 3.572913 2.818615 2.529231 1.320808 2.076924 13 H 2.501281 5.051987 4.101243 2.153967 2.446796 14 H 3.082566 4.261252 3.973391 2.146148 3.052236 15 H 4.261235 2.949625 2.652557 2.100248 2.428199 16 H 3.973465 2.652760 3.005310 2.094699 3.042676 11 12 13 14 15 11 C 0.000000 12 C 2.459342 0.000000 13 H 1.082899 3.346830 0.000000 14 H 1.082880 2.703477 1.759747 0.000000 15 H 3.445259 1.074301 4.247350 3.770232 0.000000 16 H 2.713202 1.070516 3.719258 2.554343 1.816269 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): 4.5674200 3.9155239 2.4179147 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.1277654881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.661862804 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=4652396. 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. 25 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= 2.10D-14 2.54D-08. Inverted reduced A of dimension 316 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 0.000379160 -0.000128317 -0.001189070 2 1 0.000646444 -0.000435792 0.000206327 3 6 -0.011848599 0.000417194 -0.002234735 4 6 0.024985748 -0.000082121 0.004767954 5 1 -0.000642291 0.000082512 0.000091891 6 1 -0.000564351 0.000179772 -0.000195643 7 1 0.003566322 -0.000320290 0.000843701 8 1 0.000793912 0.000285446 -0.000281200 9 6 -0.000385898 -0.000127781 0.001185129 10 1 -0.000648693 -0.000435692 -0.000207399 11 6 0.011852871 0.000417999 0.002237682 12 6 -0.024983062 -0.000080746 -0.004766091 13 1 0.000642343 0.000082522 -0.000092252 14 1 0.000565573 0.000179952 0.000195810 15 1 -0.003566612 -0.000320104 -0.000843774 16 1 -0.000792867 0.000285445 0.000281669 ------------------------------------------------------------------- Cartesian Forces: Max 0.024985748 RMS 0.005809233 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82736 # 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 1.411671 0.030842 -0.287432 2 1 0 1.852389 -0.008215 -1.268001 3 6 0 0.776009 -1.227080 0.221334 4 6 0 1.219677 1.196589 0.300177 5 1 0 1.248361 -2.113820 -0.183490 6 1 0 0.814904 -1.280939 1.302416 7 1 0 1.513683 2.123495 -0.156605 8 1 0 0.795158 1.274309 1.279909 9 6 0 -1.411627 0.030904 0.287469 10 1 0 -1.852197 -0.008118 1.268107 11 6 0 -0.776069 -1.227039 -0.221354 12 6 0 -1.219665 1.196628 -0.300192 13 1 0 -1.248455 -2.113766 0.183459 14 1 0 -0.814992 -1.280860 -1.302436 15 1 0 -1.513565 2.123558 0.156606 16 1 0 -0.795246 1.274301 -1.279975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498424 2.205072 0.000000 4 C 1.319512 2.076309 2.465204 0.000000 5 H 2.153381 2.444297 1.083193 3.345679 0.000000 6 H 2.145814 3.050122 1.083122 2.703048 1.757695 7 H 2.099218 2.427779 3.451572 1.074357 4.245699 8 H 2.093528 3.042114 2.716228 1.070576 3.718380 9 C 2.881236 3.615912 2.524411 2.877976 3.449229 10 H 3.615806 4.489521 3.080433 3.438695 4.019275 11 C 2.524448 3.080551 1.613976 3.182605 2.210459 12 C 2.878045 3.438868 3.182618 2.512137 4.130839 13 H 3.449254 4.019368 2.210453 4.130830 2.523637 14 H 2.776477 2.955627 2.203645 3.584132 2.490641 15 H 3.624036 4.231266 4.058708 2.889723 5.069445 16 H 2.720627 2.941932 3.313559 2.561803 4.105846 6 7 8 9 10 6 H 0.000000 7 H 3.769244 0.000000 8 H 2.555423 1.816857 0.000000 9 C 2.776417 3.624028 2.720459 0.000000 10 H 2.955449 4.231161 2.941640 1.075767 0.000000 11 C 2.203628 4.058723 3.313501 1.498418 2.205065 12 C 3.584154 2.889791 2.561692 1.319510 2.076312 13 H 2.490606 5.069461 4.105803 2.153382 2.444323 14 H 3.072754 4.280805 3.973661 2.145809 3.050140 15 H 4.280800 3.043408 2.704300 2.099219 2.427787 16 H 3.973736 2.704486 3.013701 2.093524 3.042115 11 12 13 14 15 11 C 0.000000 12 C 2.465188 0.000000 13 H 1.083193 3.345662 0.000000 14 H 1.083121 2.702998 1.757699 0.000000 15 H 3.451559 1.074357 4.245695 3.769201 0.000000 16 H 2.716201 1.070579 3.718337 2.555336 1.816861 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): 4.5705659 3.8675481 2.4008646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.8125993232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.665605637 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=4652396. 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. 25 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= 1.93D-14 2.31D-08. Inverted reduced A of dimension 316 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 0.001198914 -0.000348327 -0.000838872 2 1 0.000594804 -0.000436930 0.000190967 3 6 -0.007271337 0.000920435 -0.001076569 4 6 0.022294276 -0.000317466 0.003906260 5 1 -0.000405896 0.000074804 0.000138100 6 1 -0.000400180 0.000225578 -0.000091478 7 1 0.003345273 -0.000441295 0.000775031 8 1 0.000948890 0.000321875 -0.000184037 9 6 -0.001204044 -0.000348005 0.000835648 10 1 -0.000596564 -0.000436902 -0.000191867 11 6 0.007274618 0.000920949 0.001078923 12 6 -0.022292162 -0.000315971 -0.003904814 13 1 0.000405975 0.000074814 -0.000138296 14 1 0.000401045 0.000225650 0.000091623 15 1 -0.003345587 -0.000441169 -0.000775090 16 1 -0.000948024 0.000321961 0.000184471 ------------------------------------------------------------------- Cartesian Forces: Max 0.022294276 RMS 0.004930891 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14125 # 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 1.413821 0.030183 -0.288356 2 1 0 1.861642 -0.014834 -1.265471 3 6 0 0.768402 -1.225657 0.220462 4 6 0 1.247818 1.196011 0.304899 5 1 0 1.243458 -2.112781 -0.180930 6 1 0 0.809762 -1.277063 1.301734 7 1 0 1.564847 2.118081 -0.146283 8 1 0 0.810219 1.279203 1.278539 9 6 0 -1.413783 0.030245 0.288389 10 1 0 -1.861475 -0.014736 1.265565 11 6 0 -0.768457 -1.225616 -0.220479 12 6 0 -1.247803 1.196051 -0.304913 13 1 0 -1.243552 -2.112727 0.180897 14 1 0 -0.809838 -1.276984 -1.301752 15 1 0 -1.564734 2.118147 0.146284 16 1 0 -0.810294 1.279197 -1.278599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500865 2.206641 0.000000 4 C 1.318584 2.075810 2.470111 0.000000 5 H 2.152407 2.441263 1.083413 3.344272 0.000000 6 H 2.145266 3.047985 1.083283 2.702160 1.756363 7 H 2.098169 2.426931 3.456792 1.074377 4.243193 8 H 2.092737 3.041711 2.719485 1.070695 3.717970 9 C 2.885824 3.625593 2.518697 2.905754 3.445831 10 H 3.625500 4.501971 3.078119 3.472246 4.016808 11 C 2.518726 3.078218 1.598864 3.194631 2.199189 12 C 2.905816 3.472400 3.194647 2.569046 4.143685 13 H 3.445851 4.016885 2.199185 4.143676 2.513192 14 H 2.771338 2.954851 2.193310 3.595968 2.484114 15 H 3.663373 4.275829 4.077996 2.964110 5.088592 16 H 2.736294 2.968826 3.318698 2.598117 4.114400 6 7 8 9 10 6 H 0.000000 7 H 3.767480 0.000000 8 H 2.556371 1.817497 0.000000 9 C 2.771295 3.663364 2.736143 0.000000 10 H 2.954705 4.275735 2.968568 1.075790 0.000000 11 C 2.193298 4.078005 3.318643 1.500860 2.206636 12 C 3.595995 2.964170 2.598016 1.318583 2.075813 13 H 2.484090 5.088604 4.114363 2.152409 2.441290 14 H 3.066144 4.301244 3.977006 2.145261 3.048003 15 H 4.301249 3.143227 2.761563 2.098170 2.426940 16 H 3.977079 2.761731 3.027377 2.092733 3.041712 11 12 13 14 15 11 C 0.000000 12 C 2.470096 0.000000 13 H 1.083413 3.344255 0.000000 14 H 1.083283 2.702111 1.756366 0.000000 15 H 3.456780 1.074376 4.243189 3.767438 0.000000 16 H 2.719459 1.070697 3.717928 2.556286 1.817501 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): 4.5762158 3.8102593 2.3808868 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.4041140535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.668859131 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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. 24 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= 1.77D-14 2.07D-08. Inverted reduced A of dimension 315 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 0.002012403 -0.000434662 -0.000530490 2 1 0.000538809 -0.000412131 0.000163570 3 6 -0.004239217 0.001200374 -0.000274558 4 6 0.019762283 -0.000485543 0.003104097 5 1 -0.000234207 0.000068430 0.000180726 6 1 -0.000274891 0.000253931 -0.000019322 7 1 0.002994390 -0.000511184 0.000669554 8 1 0.001027563 0.000319722 -0.000108936 9 6 -0.002016174 -0.000434480 0.000527877 10 1 -0.000540167 -0.000412153 -0.000164314 11 6 0.004241651 0.001200614 0.000276387 12 6 -0.019760656 -0.000484025 -0.003102959 13 1 0.000234291 0.000068444 -0.000180792 14 1 0.000275483 0.000253910 0.000019446 15 1 -0.002994710 -0.000511121 -0.000669612 16 1 -0.001026850 0.000319875 0.000109326 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762283 RMS 0.004262110 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 = 3.45526 # 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 1.417383 0.029320 -0.289004 2 1 0 1.871163 -0.021858 -1.263091 3 6 0 0.763328 -1.223712 0.220443 4 6 0 1.276193 1.195136 0.309191 5 1 0 1.240218 -2.111698 -0.177331 6 1 0 0.805618 -1.272267 1.301928 7 1 0 1.616567 2.111431 -0.136662 8 1 0 0.828380 1.284523 1.277805 9 6 0 -1.417350 0.029382 0.289033 10 1 0 -1.871018 -0.021761 1.263174 11 6 0 -0.763381 -1.223671 -0.220458 12 6 0 -1.276176 1.195178 -0.309203 13 1 0 -1.240310 -2.111644 0.177298 14 1 0 -0.805685 -1.272189 -1.301943 15 1 0 -1.616460 2.111500 0.136663 16 1 0 -0.828443 1.284519 -1.277860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502469 2.207402 0.000000 4 C 1.317915 2.075363 2.474213 0.000000 5 H 2.151236 2.438114 1.083590 3.342626 0.000000 6 H 2.144632 3.046019 1.083399 2.700933 1.755485 7 H 2.097158 2.425816 3.461029 1.074354 4.240061 8 H 2.092212 3.041411 2.722772 1.070859 3.717707 9 C 2.893067 3.636760 2.516010 2.935057 3.444472 10 H 3.636681 4.515078 3.077622 3.506545 4.015306 11 C 2.516031 3.077703 1.589099 3.207962 2.191999 12 C 2.935113 3.506682 3.207979 2.626214 4.157530 13 H 3.444487 4.015369 2.191997 4.157520 2.505749 14 H 2.768032 2.954717 2.186736 3.608000 2.480977 15 H 3.704169 4.321347 4.098055 3.039232 5.108288 16 H 2.756283 2.999118 3.327142 2.637464 4.126114 6 7 8 9 10 6 H 0.000000 7 H 3.765181 0.000000 8 H 2.557005 1.818168 0.000000 9 C 2.768001 3.704159 2.756148 0.000000 10 H 2.954598 4.321261 2.998890 1.075817 0.000000 11 C 2.186727 4.098058 3.327091 1.502464 2.207399 12 C 3.608031 3.039285 2.637372 1.317913 2.075366 13 H 2.480961 5.108295 4.126081 2.151238 2.438141 14 H 3.062097 4.321350 3.982718 2.144627 3.046035 15 H 4.321363 3.244560 2.821939 2.097159 2.425825 16 H 3.982790 2.822090 3.045733 2.092208 3.041412 11 12 13 14 15 11 C 0.000000 12 C 2.474200 0.000000 13 H 1.083590 3.342610 0.000000 14 H 1.083399 2.700888 1.755488 0.000000 15 H 3.461018 1.074354 4.240058 3.765142 0.000000 16 H 2.722747 1.070861 3.717666 2.556923 1.818171 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): 4.5841529 3.7465090 2.3587558 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.9245374551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.671711199 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=4652396. 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. 24 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= 1.62D-14 1.89D-08. Inverted reduced A of dimension 315 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 0.002641252 -0.000472806 -0.000288446 2 1 0.000483644 -0.000378867 0.000133303 3 6 -0.002511822 0.001348859 0.000210941 4 6 0.017453576 -0.000593441 0.002414000 5 1 -0.000139926 0.000060783 0.000212391 6 1 -0.000203493 0.000267681 0.000023308 7 1 0.002601236 -0.000526633 0.000549634 8 1 0.001045296 0.000293593 -0.000056965 9 6 -0.002643970 -0.000472702 0.000286328 10 1 -0.000484681 -0.000378914 -0.000133906 11 6 0.002513591 0.001348877 -0.000209539 12 6 -0.017452342 -0.000591985 -0.002413093 13 1 0.000140004 0.000060798 -0.000212368 14 1 0.000203889 0.000267593 -0.000023204 15 1 -0.002601539 -0.000526623 -0.000549690 16 1 -0.001044715 0.000293788 0.000057306 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453576 RMS 0.003738066 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76941 # 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 1.422290 0.028278 -0.289390 2 1 0 1.880809 -0.029185 -1.260942 3 6 0 0.759797 -1.221305 0.221078 4 6 0 1.304601 1.193998 0.312998 5 1 0 1.237857 -2.110632 -0.172700 6 1 0 0.801894 -1.266636 1.302803 7 1 0 1.667413 2.103905 -0.128100 8 1 0 0.849046 1.289946 1.277584 9 6 0 -1.422261 0.028341 0.289415 10 1 0 -1.880684 -0.029089 1.261015 11 6 0 -0.759847 -1.221264 -0.221091 12 6 0 -1.304582 1.194043 -0.313009 13 1 0 -1.237947 -2.110577 0.172668 14 1 0 -0.801954 -1.266561 -1.302816 15 1 0 -1.667312 2.103976 0.128101 16 1 0 -0.849098 1.289946 -1.277634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503640 2.207759 0.000000 4 C 1.317432 2.074966 2.477691 0.000000 5 H 2.150016 2.435175 1.083745 3.340799 0.000000 6 H 2.144009 3.044361 1.083492 2.699472 1.754851 7 H 2.096265 2.424653 3.464493 1.074304 4.236606 8 H 2.091847 3.041177 2.725904 1.071056 3.717314 9 C 2.902842 3.649273 2.515485 2.965652 3.444559 10 H 3.649204 4.528697 3.078147 3.541288 4.014182 11 C 2.515501 3.078215 1.582667 3.221908 2.187267 12 C 2.965703 3.541409 3.221927 2.683229 4.171876 13 H 3.444571 4.014234 2.187266 4.171866 2.499777 14 H 2.766027 2.954669 2.182515 3.619777 2.480010 15 H 3.745459 4.366804 4.117888 3.113601 5.127710 16 H 2.779862 3.031959 3.337823 2.679130 4.140071 6 7 8 9 10 6 H 0.000000 7 H 3.762599 0.000000 8 H 2.557141 1.818846 0.000000 9 C 2.766005 3.745446 2.779741 0.000000 10 H 2.954571 4.366726 3.031757 1.075851 0.000000 11 C 2.182509 4.117886 3.337775 1.503636 2.207758 12 C 3.619810 3.113646 2.679047 1.317430 2.074969 13 H 2.479998 5.127713 4.140041 2.150017 2.435200 14 H 3.059670 4.340250 3.989987 2.144004 3.044376 15 H 4.340268 3.344552 2.883750 2.096266 2.424663 16 H 3.990055 2.883883 3.068033 2.091843 3.041178 11 12 13 14 15 11 C 0.000000 12 C 2.477679 0.000000 13 H 1.083746 3.340784 0.000000 14 H 1.083492 2.699430 1.754853 0.000000 15 H 3.464484 1.074304 4.236603 3.762564 0.000000 16 H 2.725881 1.071058 3.717276 2.557066 1.818848 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): 4.5942073 3.6790322 2.3352802 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.4011269308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.674222700 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=4652396. 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. 24 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= 1.47D-14 1.90D-08. Inverted reduced A of dimension 315 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 0.003011647 -0.000499443 -0.000111909 2 1 0.000428958 -0.000346883 0.000106098 3 6 -0.001603559 0.001429977 0.000499409 4 6 0.015376213 -0.000662352 0.001844346 5 1 -0.000098813 0.000053075 0.000234695 6 1 -0.000171950 0.000272979 0.000047485 7 1 0.002224445 -0.000505950 0.000433444 8 1 0.001021492 0.000257958 -0.000024115 9 6 -0.003013599 -0.000499383 0.000110189 10 1 -0.000429747 -0.000346941 -0.000106579 11 6 0.001604837 0.001429843 -0.000498336 12 6 -0.015375284 -0.000661015 -0.001843618 13 1 0.000098882 0.000053089 -0.000234620 14 1 0.000172211 0.000272852 -0.000047401 15 1 -0.002224711 -0.000505976 -0.000433493 16 1 -0.001021023 0.000258171 0.000024407 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376213 RMS 0.003300563 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08364 # 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 1.428335 0.027052 -0.289546 2 1 0 1.890421 -0.036826 -1.259051 3 6 0 0.757111 -1.218455 0.222257 4 6 0 1.332949 1.192622 0.316312 5 1 0 1.235795 -2.109609 -0.167005 6 1 0 0.798089 -1.260179 1.304250 7 1 0 1.716745 2.095766 -0.120755 8 1 0 0.871738 1.295298 1.277754 9 6 0 -1.428309 0.027115 0.289567 10 1 0 -1.890313 -0.036731 1.259114 11 6 0 -0.757159 -1.218415 -0.222268 12 6 0 -1.332928 1.192668 -0.316321 13 1 0 -1.235884 -2.109554 0.166975 14 1 0 -0.798145 -1.260107 -1.304262 15 1 0 -1.716651 2.095839 0.120756 16 1 0 -0.871780 1.295303 -1.277799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504583 2.207920 0.000000 4 C 1.317086 2.074629 2.480671 0.000000 5 H 2.148815 2.432597 1.083890 3.338827 0.000000 6 H 2.143445 3.043073 1.083572 2.697837 1.754340 7 H 2.095531 2.423598 3.467365 1.074242 4.233040 8 H 2.091573 3.040995 2.728766 1.071274 3.716619 9 C 2.914753 3.662823 2.516354 2.997276 3.445504 10 H 3.662763 4.542587 3.079026 3.576255 4.012878 11 C 2.516366 3.079083 1.578169 3.236003 2.183838 12 C 2.997324 3.576363 3.236023 2.739913 4.186367 13 H 3.445513 4.012921 2.183837 4.186355 2.494141 14 H 2.764713 2.954123 2.179637 3.630936 2.480306 15 H 3.786709 4.411699 4.136949 3.186550 5.146409 16 H 2.806356 3.066703 3.349990 2.722602 4.155617 6 7 8 9 10 6 H 0.000000 7 H 3.759911 0.000000 8 H 2.556675 1.819510 0.000000 9 C 2.764698 3.786693 2.806246 0.000000 10 H 2.954042 4.411626 3.066524 1.075892 0.000000 11 C 2.179633 4.136943 3.349944 1.504580 2.207919 12 C 3.630970 3.186587 2.722528 1.317085 2.074632 13 H 2.480298 5.146409 4.155588 2.148816 2.432620 14 H 3.058152 4.357435 3.998175 2.143440 3.043086 15 H 4.357457 3.441880 2.946059 2.095533 2.423607 16 H 3.998240 2.946176 3.093656 2.091570 3.040995 11 12 13 14 15 11 C 0.000000 12 C 2.480660 0.000000 13 H 1.083890 3.338812 0.000000 14 H 1.083572 2.697800 1.754342 0.000000 15 H 3.467357 1.074242 4.233037 3.759880 0.000000 16 H 2.728746 1.071275 3.716584 2.556607 1.819512 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): 4.6062972 3.6098681 2.3111132 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8566357945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.676437039 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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. 25 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= 1.32D-14 1.85D-08. Inverted reduced A of dimension 316 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 0.003138452 -0.000520269 0.000011676 2 1 0.000373073 -0.000318412 0.000083379 3 6 -0.001128228 0.001468425 0.000688123 4 6 0.013518323 -0.000705184 0.001382906 5 1 -0.000083250 0.000046956 0.000251973 6 1 -0.000162155 0.000274792 0.000062132 7 1 0.001889489 -0.000468643 0.000330484 8 1 0.000973270 0.000221849 -0.000004481 9 6 -0.003139869 -0.000520236 -0.000013070 10 1 -0.000373672 -0.000318472 -0.000083758 11 6 0.001129153 0.001468207 -0.000687300 12 6 -0.013517619 -0.000704002 -0.001382324 13 1 0.000083308 0.000046965 -0.000251874 14 1 0.000162327 0.000274651 -0.000062067 15 1 -0.001889708 -0.000468687 -0.000330524 16 1 -0.000972894 0.000222057 0.000004724 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518323 RMS 0.002918999 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39790 # 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 1.435250 0.025628 -0.289501 2 1 0 1.899784 -0.044813 -1.257432 3 6 0 0.754863 -1.215174 0.223957 4 6 0 1.361190 1.191020 0.319144 5 1 0 1.233744 -2.108629 -0.160139 6 1 0 0.793857 -1.252833 1.306245 7 1 0 1.764376 2.087171 -0.114690 8 1 0 0.896128 1.300510 1.278231 9 6 0 -1.435227 0.025691 0.289520 10 1 0 -1.899690 -0.044720 1.257487 11 6 0 -0.754909 -1.215134 -0.223967 12 6 0 -1.361168 1.191068 -0.319152 13 1 0 -1.233832 -2.108575 0.160112 14 1 0 -0.793909 -1.252765 -1.306255 15 1 0 -1.764288 2.087244 0.114692 16 1 0 -0.896161 1.300520 -1.278271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505376 2.207963 0.000000 4 C 1.316841 2.074357 2.483236 0.000000 5 H 2.147648 2.430432 1.084029 3.336711 0.000000 6 H 2.142954 3.042174 1.083644 2.696043 1.753901 7 H 2.094956 2.422715 3.469767 1.074178 4.229465 8 H 2.091354 3.040856 2.731322 1.071503 3.715525 9 C 2.928294 3.677000 2.518043 3.029657 3.446871 10 H 3.676948 4.556404 3.079740 3.611216 4.010959 11 C 2.518052 3.079789 1.574817 3.249988 2.181089 12 C 3.029701 3.611313 3.250009 2.796187 4.200816 13 H 3.446878 4.010996 2.181088 4.200804 2.488270 14 H 2.763554 2.952543 2.177535 3.641216 2.481423 15 H 3.827621 4.455762 4.155001 3.257858 5.164212 16 H 2.835224 3.102847 3.363226 2.767555 4.172411 6 7 8 9 10 6 H 0.000000 7 H 3.757205 0.000000 8 H 2.555544 1.820143 0.000000 9 C 2.763543 3.827603 2.835124 0.000000 10 H 2.952476 4.455694 3.102688 1.075939 0.000000 11 C 2.177532 4.154992 3.363181 1.505373 2.207963 12 C 3.641250 3.257888 2.767489 1.316841 2.074359 13 H 2.481418 5.164208 4.172383 2.147649 2.430452 14 H 3.057148 4.372621 4.006870 2.142950 3.042186 15 H 4.372645 3.536112 3.008419 2.094957 2.422722 16 H 4.006931 3.008521 3.122179 2.091351 3.040857 11 12 13 14 15 11 C 0.000000 12 C 2.483228 0.000000 13 H 1.084029 3.336698 0.000000 14 H 1.083644 2.696011 1.753902 0.000000 15 H 3.469761 1.074178 4.229461 3.757178 0.000000 16 H 2.731305 1.071504 3.715494 2.555485 1.820144 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): 4.6203535 3.5404068 2.2867300 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.3070593467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.678389036 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=4652396. 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. 24 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= 1.23D-14 1.84D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003076436 -0.000531375 0.000096954 2 1 0.000315400 -0.000292479 0.000064424 3 6 -0.000866490 0.001470054 0.000828754 4 6 0.011864030 -0.000727472 0.001012928 5 1 -0.000076534 0.000042960 0.000267024 6 1 -0.000162196 0.000275287 0.000071691 7 1 0.001601299 -0.000426492 0.000243277 8 1 0.000913145 0.000189158 0.000006980 9 6 -0.003077487 -0.000531365 -0.000098072 10 1 -0.000315855 -0.000292535 -0.000064719 11 6 0.000867159 0.001469803 -0.000828122 12 6 -0.011863485 -0.000726463 -0.001012465 13 1 0.000076581 0.000042963 -0.000266921 14 1 0.000162311 0.000275150 -0.000071642 15 1 -0.001601469 -0.000426540 -0.000243308 16 1 -0.000912846 0.000189348 -0.000006782 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864030 RMS 0.002579658 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71218 # 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 1.442767 0.024004 -0.289278 2 1 0 1.908631 -0.053162 -1.256112 3 6 0 0.752825 -1.211484 0.226205 4 6 0 1.389302 1.189203 0.321514 5 1 0 1.231616 -2.107681 -0.151946 6 1 0 0.788964 -1.244509 1.308810 7 1 0 1.810311 2.078205 -0.109934 8 1 0 0.922020 1.305575 1.278970 9 6 0 -1.442746 0.024067 0.289295 10 1 0 -1.908550 -0.053070 1.256160 11 6 0 -0.752870 -1.211445 -0.226213 12 6 0 -1.389279 1.189253 -0.321520 13 1 0 -1.231703 -2.107627 0.151922 14 1 0 -0.789013 -1.244445 -1.308819 15 1 0 -1.810228 2.078280 0.109936 16 1 0 -0.922045 1.305590 -1.279006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506046 2.207909 0.000000 4 C 1.316668 2.074144 2.485455 0.000000 5 H 2.146515 2.428699 1.084163 3.334438 0.000000 6 H 2.142538 3.041675 1.083711 2.694089 1.753516 7 H 2.094516 2.422007 3.471790 1.074114 4.225908 8 H 2.091173 3.040758 2.733592 1.071736 3.713986 9 C 2.942946 3.691338 2.520139 3.062528 3.448371 10 H 3.691293 4.569724 3.079878 3.645906 4.008096 11 C 2.520145 3.079918 1.572196 3.263743 2.178748 12 C 3.062569 3.645993 3.263764 2.852018 4.215166 13 H 3.448376 4.008127 2.178747 4.215153 2.481991 14 H 2.762113 2.949443 2.175925 3.650436 2.483239 15 H 3.867997 4.498782 4.171967 3.327494 5.181088 16 H 2.866070 3.139977 3.377352 2.813811 4.190339 6 7 8 9 10 6 H 0.000000 7 H 3.754519 0.000000 8 H 2.553727 1.820735 0.000000 9 C 2.762106 3.867977 2.865979 0.000000 10 H 2.949386 4.498719 3.139834 1.075989 0.000000 11 C 2.175923 4.171956 3.377310 1.506044 2.207908 12 C 3.650468 3.327518 2.813752 1.316667 2.074146 13 H 2.483235 5.181081 4.190311 2.146516 2.428717 14 H 3.056467 4.385637 4.015829 2.142535 3.041686 15 H 4.385661 3.627209 3.070650 2.094517 2.422013 16 H 4.015886 3.070737 3.153381 2.091171 3.040758 11 12 13 14 15 11 C 0.000000 12 C 2.485448 0.000000 13 H 1.084163 3.334426 0.000000 14 H 1.083711 2.694061 1.753517 0.000000 15 H 3.471785 1.074114 4.225904 3.754496 0.000000 16 H 2.733579 1.071737 3.713958 2.553676 1.820736 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): 4.6362677 3.4715882 2.2624664 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.7628658303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680108679 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=4652396. 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. 25 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= 1.15D-14 1.85D-08. Inverted reduced A of dimension 316 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 0.002885949 -0.000529592 0.000156477 2 1 0.000256800 -0.000267774 0.000048380 3 6 -0.000712429 0.001438529 0.000941169 4 6 0.010396674 -0.000732977 0.000718867 5 1 -0.000071799 0.000040964 0.000280375 6 1 -0.000165864 0.000274630 0.000077591 7 1 0.001356182 -0.000384775 0.000170936 8 1 0.000849124 0.000160738 0.000013614 9 6 -0.002886747 -0.000529603 -0.000157362 10 1 -0.000257147 -0.000267825 -0.000048606 11 6 0.000712909 0.001438277 -0.000940687 12 6 -0.010396239 -0.000732143 -0.000718503 13 1 0.000071837 0.000040962 -0.000280281 14 1 0.000165941 0.000274507 -0.000077555 15 1 -0.001356307 -0.000384820 -0.000170960 16 1 -0.000848886 0.000160902 -0.000013455 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396674 RMS 0.002276106 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02646 # 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 1.450636 0.022185 -0.288892 2 1 0 1.916667 -0.061858 -1.255130 3 6 0 0.750862 -1.207417 0.229045 4 6 0 1.417268 1.187183 0.323444 5 1 0 1.229417 -2.106751 -0.142268 6 1 0 0.783242 -1.235122 1.311982 7 1 0 1.854607 2.068922 -0.106508 8 1 0 0.949315 1.310501 1.279963 9 6 0 -1.450617 0.022249 0.288906 10 1 0 -1.916597 -0.061767 1.255171 11 6 0 -0.750906 -1.207378 -0.229052 12 6 0 -1.417244 1.187236 -0.323449 13 1 0 -1.229502 -2.106697 0.142246 14 1 0 -0.783289 -1.235061 -1.311989 15 1 0 -1.854529 2.068998 0.106510 16 1 0 -0.949332 1.310520 -1.279994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506607 2.207755 0.000000 4 C 1.316544 2.073981 2.487392 0.000000 5 H 2.145415 2.427419 1.084293 3.331993 0.000000 6 H 2.142202 3.041589 1.083775 2.691980 1.753183 7 H 2.094180 2.421448 3.473507 1.074052 4.222368 8 H 2.091025 3.040696 2.735639 1.071969 3.711982 9 C 2.958228 3.705363 2.522334 3.095647 3.449802 10 H 3.705325 4.582087 3.079088 3.680034 4.004023 11 C 2.522338 3.079122 1.570083 3.277217 2.176714 12 C 3.095686 3.680112 3.277239 2.907392 4.229420 13 H 3.449806 4.004049 2.176713 4.229406 2.475325 14 H 2.760039 2.944385 2.174666 3.658464 2.485775 15 H 3.907671 4.540543 4.187836 3.395485 5.197066 16 H 2.898610 3.177734 3.392325 2.861298 4.209408 6 7 8 9 10 6 H 0.000000 7 H 3.751886 0.000000 8 H 2.551235 1.821280 0.000000 9 C 2.760035 3.907650 2.898527 0.000000 10 H 2.944337 4.540483 3.177606 1.076041 0.000000 11 C 2.174665 4.187823 3.392284 1.506605 2.207754 12 C 3.658496 3.395504 2.861245 1.316543 2.073982 13 H 2.485773 5.197057 4.209380 2.145416 2.427434 14 H 3.056018 4.396361 4.024925 2.142200 3.041598 15 H 4.396385 3.715248 3.132706 2.094181 2.421452 16 H 4.024978 3.132782 3.187200 2.091023 3.040696 11 12 13 14 15 11 C 0.000000 12 C 2.487387 0.000000 13 H 1.084293 3.331983 0.000000 14 H 1.083775 2.691957 1.753184 0.000000 15 H 3.473503 1.074052 4.222364 3.751867 0.000000 16 H 2.735629 1.071969 3.711958 2.551192 1.821281 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): 4.6538938 3.4040671 2.2385642 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.2309444140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681622592 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=4652396. 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. 25 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= 1.09D-14 1.83D-08. Inverted reduced A of dimension 316 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 0.002618683 -0.000514425 0.000199227 2 1 0.000199115 -0.000243500 0.000034948 3 6 -0.000616492 0.001380071 0.001029696 4 6 0.009099149 -0.000725923 0.000487786 5 1 -0.000067291 0.000040785 0.000291190 6 1 -0.000169958 0.000272208 0.000079900 7 1 0.001148326 -0.000345499 0.000111722 8 1 0.000785667 0.000136111 0.000017222 9 6 -0.002619301 -0.000514456 -0.000199914 10 1 -0.000199381 -0.000243545 -0.000035118 11 6 0.000616830 0.001379836 -0.001029332 12 6 -0.009098788 -0.000725254 -0.000487503 13 1 0.000067320 0.000040777 -0.000291109 14 1 0.000170011 0.000272103 -0.000079875 15 1 -0.001148413 -0.000345535 -0.000111741 16 1 -0.000785478 0.000136245 -0.000017099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099149 RMS 0.002004689 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34075 # 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 1.458635 0.020186 -0.288346 2 1 0 1.923605 -0.070858 -1.254522 3 6 0 0.748885 -1.203009 0.232516 4 6 0 1.445074 1.184970 0.324962 5 1 0 1.227177 -2.105822 -0.130981 6 1 0 0.776579 -1.224615 1.315782 7 1 0 1.897331 2.059358 -0.104422 8 1 0 0.977967 1.315295 1.281222 9 6 0 -1.458618 0.020250 0.288358 10 1 0 -1.923544 -0.070769 1.254558 11 6 0 -0.748927 -1.202971 -0.232522 12 6 0 -1.445048 1.185024 -0.324966 13 1 0 -1.227261 -2.105767 0.130962 14 1 0 -0.776624 -1.224559 -1.315788 15 1 0 -1.897256 2.059434 0.104425 16 1 0 -0.977978 1.315319 -1.281249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507066 2.207491 0.000000 4 C 1.316454 2.073853 2.489110 0.000000 5 H 2.144352 2.426609 1.084419 3.329365 0.000000 6 H 2.141952 3.041922 1.083835 2.689742 1.752907 7 H 2.093921 2.421000 3.474981 1.073993 4.218830 8 H 2.090907 3.040666 2.737539 1.072197 3.709510 9 C 2.973710 3.718631 2.524391 3.128791 3.451017 10 H 3.718597 4.593043 3.077079 3.713302 3.998525 11 C 2.524393 3.077108 1.568344 3.290393 2.174957 12 C 3.128828 3.713373 3.290414 2.962298 4.243593 13 H 3.451019 3.998547 2.174957 4.243578 2.468377 14 H 2.757065 2.937008 2.173681 3.665218 2.489099 15 H 3.946492 4.580815 4.202618 3.461862 5.212183 16 H 2.932629 3.215803 3.408155 2.909997 4.229661 6 7 8 9 10 6 H 0.000000 7 H 3.749339 0.000000 8 H 2.548116 1.821776 0.000000 9 C 2.757063 3.946470 2.932553 0.000000 10 H 2.936967 4.580759 3.215689 1.076097 0.000000 11 C 2.173680 4.202604 3.408115 1.507065 2.207490 12 C 3.665248 3.461877 2.909951 1.316453 2.073854 13 H 2.489097 5.212173 4.229633 2.144352 2.426622 14 H 3.055749 4.404719 4.034093 2.141949 3.041930 15 H 4.404743 3.800330 3.194605 2.093921 2.421004 16 H 4.034143 3.194670 3.223659 2.090905 3.040667 11 12 13 14 15 11 C 0.000000 12 C 2.489106 0.000000 13 H 1.084419 3.329355 0.000000 14 H 1.083835 2.689722 1.752908 0.000000 15 H 3.474979 1.073993 4.218826 3.749324 0.000000 16 H 2.737531 1.072197 3.709489 2.548081 1.821777 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): 4.6730760 3.3383085 2.2152041 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.7160590386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682954688 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=4652396. 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. 25 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= 1.04D-14 1.80D-08. Inverted reduced A of dimension 316 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 0.002314866 -0.000486996 0.000230551 2 1 0.000144580 -0.000219322 0.000024303 3 6 -0.000553431 0.001302238 0.001092656 4 6 0.007954450 -0.000710645 0.000309395 5 1 -0.000063097 0.000042296 0.000298195 6 1 -0.000172590 0.000267343 0.000078314 7 1 0.000972220 -0.000309422 0.000064167 8 1 0.000724794 0.000114406 0.000018543 9 6 -0.002315354 -0.000487046 -0.000231073 10 1 -0.000144785 -0.000219362 -0.000024428 11 6 0.000553660 0.001302026 -0.001092385 12 6 -0.007954141 -0.000710120 -0.000309177 13 1 0.000063118 0.000042284 -0.000298130 14 1 0.000172627 0.000267257 -0.000078299 15 1 -0.000972276 -0.000309449 -0.000064182 16 1 -0.000724641 0.000114512 -0.000018450 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954450 RMS 0.001762720 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65504 # 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 1.466579 0.018028 -0.287642 2 1 0 1.929204 -0.080096 -1.254317 3 6 0 0.746832 -1.198297 0.236633 4 6 0 1.472701 1.182568 0.326101 5 1 0 1.224924 -2.104868 -0.118029 6 1 0 0.768915 -1.212974 1.320202 7 1 0 1.938544 2.049538 -0.103662 8 1 0 1.007946 1.319949 1.282767 9 6 0 -1.466564 0.018092 0.287652 10 1 0 -1.929151 -0.080007 1.254348 11 6 0 -0.746874 -1.198260 -0.236639 12 6 0 -1.472674 1.182624 -0.326105 13 1 0 -1.225007 -2.104813 0.118013 14 1 0 -0.768958 -1.212921 -1.320207 15 1 0 -1.938472 2.049614 0.103665 16 1 0 -1.007951 1.319977 -1.282791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507431 2.207105 0.000000 4 C 1.316386 2.073749 2.490665 0.000000 5 H 2.143328 2.426286 1.084540 3.326542 0.000000 6 H 2.141790 3.042669 1.083893 2.687411 1.752692 7 H 2.093712 2.420626 3.476264 1.073938 4.215275 8 H 2.090820 3.040664 2.739369 1.072418 3.706573 9 C 2.989028 3.730757 2.526128 3.161765 3.451904 10 H 3.730727 4.602206 3.073629 3.745442 3.991449 11 C 2.526130 3.073655 1.566889 3.303261 2.173474 12 C 3.161799 3.745506 3.303281 3.016721 4.257691 13 H 3.451905 3.991468 2.173474 4.257676 2.461276 14 H 2.753009 2.927066 2.172921 3.670659 2.493264 15 H 3.984324 4.619383 4.216333 3.526663 5.226466 16 H 2.967944 3.253905 3.424853 2.959907 4.251113 6 7 8 9 10 6 H 0.000000 7 H 3.746920 0.000000 8 H 2.544453 1.822224 0.000000 9 C 2.753007 3.984302 2.967876 0.000000 10 H 2.927031 4.619331 3.253802 1.076155 0.000000 11 C 2.172921 4.216319 3.424816 1.507430 2.207104 12 C 3.670687 3.526674 2.959866 1.316385 2.073750 13 H 2.493263 5.226455 4.251086 2.143328 2.426296 14 H 3.055621 4.410691 4.043303 2.141789 3.042675 15 H 4.410713 3.882556 3.256390 2.093713 2.420629 16 H 4.043349 3.256446 3.262810 2.090819 3.040664 11 12 13 14 15 11 C 0.000000 12 C 2.490662 0.000000 13 H 1.084541 3.326533 0.000000 14 H 1.083893 2.687395 1.752692 0.000000 15 H 3.476263 1.073938 4.215271 3.746907 0.000000 16 H 2.739364 1.072418 3.706556 2.544423 1.822224 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): 4.6936749 3.2746315 2.1925192 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.2215733987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684126415 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=4652396. 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. 25 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= 1.00D-14 1.75D-08. Inverted reduced A of dimension 316 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 0.002004387 -0.000448958 0.000253006 2 1 0.000095350 -0.000195181 0.000016772 3 6 -0.000508496 0.001212083 0.001126776 4 6 0.006946232 -0.000690756 0.000175621 5 1 -0.000059665 0.000045329 0.000300179 6 1 -0.000172496 0.000259510 0.000072660 7 1 0.000823149 -0.000276869 0.000027259 8 1 0.000667030 0.000094794 0.000017769 9 6 -0.002004777 -0.000449023 -0.000253396 10 1 -0.000095508 -0.000195216 -0.000016861 11 6 0.000508643 0.001211896 -0.001126578 12 6 -0.006945962 -0.000690351 -0.000175455 13 1 0.000059680 0.000045315 -0.000300128 14 1 0.000172522 0.000259441 -0.000072651 15 1 -0.000823183 -0.000276888 -0.000027272 16 1 -0.000666906 0.000094875 -0.000017701 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946232 RMS 0.001547736 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96932 # 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 1.474325 0.015741 -0.286781 2 1 0 1.933301 -0.089479 -1.254517 3 6 0 0.744663 -1.193318 0.241379 4 6 0 1.500136 1.179977 0.326906 5 1 0 1.222668 -2.103858 -0.103451 6 1 0 0.760256 -1.200236 1.325193 7 1 0 1.978324 2.039480 -0.104167 8 1 0 1.039205 1.324430 1.284617 9 6 0 -1.474310 0.015804 0.286790 10 1 0 -1.933255 -0.089392 1.254544 11 6 0 -0.744705 -1.193281 -0.241384 12 6 0 -1.500108 1.180034 -0.326909 13 1 0 -1.222751 -2.103804 0.103437 14 1 0 -0.760299 -1.200186 -1.325198 15 1 0 -1.978254 2.039557 0.104170 16 1 0 -1.039205 1.324461 -1.284638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507708 2.206587 0.000000 4 C 1.316329 2.073657 2.492104 0.000000 5 H 2.142345 2.426453 1.084657 3.323518 0.000000 6 H 2.141718 3.043801 1.083948 2.685035 1.752536 7 H 2.093533 2.420289 3.477399 1.073887 4.211682 8 H 2.090762 3.040683 2.741196 1.072630 3.703181 9 C 3.003903 3.741461 2.527426 3.194407 3.452383 10 H 3.741435 4.609300 3.068615 3.776239 3.982722 11 C 2.527427 3.068637 1.565655 3.315813 2.172264 12 C 3.194438 3.776297 3.315833 3.070657 4.271696 13 H 3.452384 3.982739 2.172264 4.271682 2.454155 14 H 2.747786 2.914472 2.172354 3.674804 2.498288 15 H 4.021066 4.656081 4.229017 3.589942 5.239933 16 H 3.004379 3.291797 3.442401 3.011013 4.273715 6 7 8 9 10 6 H 0.000000 7 H 3.744666 0.000000 8 H 2.540354 1.822625 0.000000 9 C 2.747785 4.021044 3.004317 0.000000 10 H 2.914442 4.656033 3.291704 1.076218 0.000000 11 C 2.172353 4.229002 3.442366 1.507707 2.206587 12 C 3.674830 3.589951 3.010976 1.316329 2.073657 13 H 2.498287 5.239922 4.273689 2.142344 2.426462 14 H 3.055595 4.414341 4.052534 2.141717 3.043806 15 H 4.414362 3.962059 3.318120 2.093534 2.420291 16 H 4.052576 3.318169 3.304672 2.090762 3.040683 11 12 13 14 15 11 C 0.000000 12 C 2.492102 0.000000 13 H 1.084657 3.323510 0.000000 14 H 1.083948 2.685023 1.752537 0.000000 15 H 3.477398 1.073887 4.211677 3.744655 0.000000 16 H 2.741192 1.072630 3.703166 2.540330 1.822626 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): 4.7155845 3.2132195 2.1705947 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7496272190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685156772 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=4652396. 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. 23 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= 9.85D-15 1.64D-08. Inverted reduced A of dimension 314 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 0.001708389 -0.000402026 0.000267491 2 1 0.000053156 -0.000171155 0.000012532 3 6 -0.000472107 0.001115279 0.001129245 4 6 0.006059009 -0.000668748 0.000079995 5 1 -0.000057270 0.000049553 0.000296186 6 1 -0.000168833 0.000248368 0.000063154 7 1 0.000697091 -0.000247932 0.000000233 8 1 0.000612108 0.000076651 0.000014992 9 6 -0.001708703 -0.000402103 -0.000267779 10 1 -0.000053280 -0.000171185 -0.000012593 11 6 0.000472195 0.001115114 -0.001129102 12 6 -0.006058771 -0.000668437 -0.000079869 13 1 0.000057281 0.000049537 -0.000296147 14 1 0.000168850 0.000248313 -0.000063150 15 1 -0.000697110 -0.000247943 -0.000000243 16 1 -0.000612007 0.000076714 -0.000014944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059009 RMS 0.001357167 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28361 # 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 1.481775 0.013363 -0.285768 2 1 0 1.935839 -0.098899 -1.255103 3 6 0 0.742360 -1.188102 0.246695 4 6 0 1.527370 1.177190 0.327434 5 1 0 1.220402 -2.102751 -0.087392 6 1 0 0.750683 -1.186495 1.330661 7 1 0 2.016774 2.029196 -0.105813 8 1 0 1.071667 1.328682 1.286782 9 6 0 -1.481762 0.013426 0.285776 10 1 0 -1.935799 -0.098813 1.255126 11 6 0 -0.742401 -1.188066 -0.246698 12 6 0 -1.527341 1.177248 -0.327437 13 1 0 -1.220484 -2.102697 0.087380 14 1 0 -0.750725 -1.186448 -1.330665 15 1 0 -2.016705 2.029274 0.105816 16 1 0 -1.071662 1.328716 -1.286801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507902 2.205936 0.000000 4 C 1.316279 2.073566 2.493465 0.000000 5 H 2.141403 2.427102 1.084767 3.320290 0.000000 6 H 2.141728 3.045264 1.083999 2.682669 1.752437 7 H 2.093368 2.419960 3.478419 1.073840 4.208032 8 H 2.090734 3.040717 2.743069 1.072830 3.699353 9 C 3.018148 3.750590 2.528224 3.226602 3.452412 10 H 3.750567 4.614199 3.062029 3.805566 3.972371 11 C 2.528225 3.062048 1.564594 3.328052 2.171318 12 C 3.226630 3.805618 3.328070 3.124118 4.285570 13 H 3.452413 3.972385 2.171318 4.285556 2.447135 14 H 2.741425 2.899327 2.171950 3.677743 2.504132 15 H 4.056673 4.690823 4.240730 3.651798 5.252601 16 H 3.041752 3.329287 3.460730 3.063279 4.297336 6 7 8 9 10 6 H 0.000000 7 H 3.742607 0.000000 8 H 2.535956 1.822983 0.000000 9 C 2.741425 4.056652 3.041696 0.000000 10 H 2.899301 4.690779 3.329204 1.076284 0.000000 11 C 2.171950 4.240716 3.460698 1.507902 2.205935 12 C 3.677766 3.651805 3.063247 1.316279 2.073566 13 H 2.504132 5.252590 4.297312 2.141403 2.427109 14 H 3.055631 4.415844 4.061776 2.141727 3.045269 15 H 4.415863 4.039026 3.379874 2.093368 2.419961 16 H 4.061814 3.379917 3.349207 2.090733 3.040717 11 12 13 14 15 11 C 0.000000 12 C 2.493464 0.000000 13 H 1.084768 3.320283 0.000000 14 H 1.083999 2.682659 1.752437 0.000000 15 H 3.478418 1.073840 4.208027 3.742599 0.000000 16 H 2.743067 1.072830 3.699340 2.535936 1.822983 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): 4.7387424 3.1541194 2.1494626 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3010543537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686062197 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=4652396. 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. 23 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= 9.60D-15 1.57D-08. Inverted reduced A of dimension 314 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 0.001440450 -0.000347894 0.000274195 2 1 0.000019107 -0.000147384 0.000011396 3 6 -0.000437822 0.001015983 0.001098840 4 6 0.005278114 -0.000646009 0.000017051 5 1 -0.000055858 0.000054420 0.000285639 6 1 -0.000161155 0.000233781 0.000050529 7 1 0.000590552 -0.000222477 -0.000017705 8 1 0.000559434 0.000059595 0.000010497 9 6 -0.001440704 -0.000347978 -0.000274406 10 1 -0.000019204 -0.000147411 -0.000011436 11 6 0.000437869 0.001015839 -0.001098738 12 6 -0.005277905 -0.000645767 -0.000016955 13 1 0.000055866 0.000054403 -0.000285610 14 1 0.000161166 0.000233737 -0.000050529 15 1 -0.000590560 -0.000222482 0.000017697 16 1 -0.000559350 0.000059643 -0.000010465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278114 RMS 0.001188236 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59789 # 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 1.488886 0.010940 -0.284616 2 1 0 1.936869 -0.108226 -1.256030 3 6 0 0.739926 -1.182678 0.252476 4 6 0 1.554413 1.174193 0.327762 5 1 0 1.218101 -2.101500 -0.070109 6 1 0 0.740354 -1.171903 1.336469 7 1 0 2.054038 2.018689 -0.108408 8 1 0 1.105228 1.332625 1.289269 9 6 0 -1.488875 0.011003 0.284622 10 1 0 -1.936835 -0.108141 1.256050 11 6 0 -0.739967 -1.182644 -0.252479 12 6 0 -1.554383 1.174252 -0.327764 13 1 0 -1.218182 -2.101447 0.070098 14 1 0 -0.740395 -1.171858 -1.336472 15 1 0 -2.053969 2.018768 0.108411 16 1 0 -1.105218 1.332661 -1.289284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508023 2.205156 0.000000 4 C 1.316229 2.073468 2.494775 0.000000 5 H 2.140500 2.428205 1.084871 3.316862 0.000000 6 H 2.141806 3.046983 1.084046 2.680363 1.752385 7 H 2.093204 2.419614 3.479351 1.073798 4.204309 8 H 2.090732 3.040761 2.745020 1.073016 3.695114 9 C 3.031682 3.758131 2.528530 3.258293 3.451988 10 H 3.758111 4.616939 3.053987 3.833394 3.960530 11 C 2.528530 3.054004 1.563670 3.339991 2.170619 12 C 3.258319 3.833441 3.340008 3.177157 4.299256 13 H 3.451988 3.960543 2.170619 4.299243 2.440315 14 H 2.734065 2.881932 2.171687 3.679644 2.510700 15 H 4.091170 4.723621 4.251572 3.712391 5.264496 16 H 3.079883 3.366238 3.479729 3.116663 4.321766 6 7 8 9 10 6 H 0.000000 7 H 3.740764 0.000000 8 H 2.531407 1.823300 0.000000 9 C 2.734065 4.091150 3.079832 0.000000 10 H 2.881909 4.723581 3.366163 1.076353 0.000000 11 C 2.171687 4.251559 3.479699 1.508023 2.205155 12 C 3.679665 3.712397 3.116633 1.316229 2.073468 13 H 2.510699 5.264486 4.321743 2.140500 2.428211 14 H 3.055688 4.415494 4.071029 2.141805 3.046987 15 H 4.415513 4.113725 3.441764 2.093204 2.419615 16 H 4.071063 3.441801 3.396322 2.090731 3.040761 11 12 13 14 15 11 C 0.000000 12 C 2.494774 0.000000 13 H 1.084871 3.316855 0.000000 14 H 1.084046 2.680355 1.752385 0.000000 15 H 3.479350 1.073798 4.204305 3.740757 0.000000 16 H 2.745019 1.073016 3.695102 2.531391 1.823301 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): 4.7631339 3.0972434 2.1290966 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.8752684474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686856530 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=4652396. 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. 23 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= 9.41D-15 1.50D-08. Inverted reduced A of dimension 314 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 0.001207544 -0.000288183 0.000273201 2 1 -0.000006489 -0.000124022 0.000012739 3 6 -0.000401434 0.000917064 0.001036669 4 6 0.004589663 -0.000623148 -0.000018137 5 1 -0.000055070 0.000059168 0.000268448 6 1 -0.000149451 0.000215854 0.000035995 7 1 0.000500362 -0.000200121 -0.000027590 8 1 0.000508476 0.000043415 0.000004884 9 6 -0.001207750 -0.000288269 -0.000273356 10 1 0.000006412 -0.000124047 -0.000012765 11 6 0.000401454 0.000916939 -0.001036596 12 6 -0.004589483 -0.000622955 0.000018209 13 1 0.000055075 0.000059153 -0.000268425 14 1 0.000149459 0.000215819 -0.000035997 15 1 -0.000500365 -0.000200121 0.000027584 16 1 -0.000508406 0.000043453 -0.000004864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589663 RMS 0.001038057 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91220 # 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 1.495662 0.008527 -0.283345 2 1 0 1.936534 -0.117315 -1.257246 3 6 0 0.737384 -1.177070 0.258583 4 6 0 1.581301 1.170965 0.327984 5 1 0 1.215731 -2.100055 -0.051958 6 1 0 0.729495 -1.156660 1.342450 7 1 0 2.090306 2.007957 -0.111697 8 1 0 1.139776 1.336155 1.292089 9 6 0 -1.495652 0.008589 0.283351 10 1 0 -1.936504 -0.117232 1.257263 11 6 0 -0.737425 -1.177036 -0.258586 12 6 0 -1.581269 1.171025 -0.327986 13 1 0 -1.215812 -2.100003 0.051948 14 1 0 -0.729535 -1.156618 -1.342453 15 1 0 -2.090238 2.008037 0.111700 16 1 0 -1.139761 1.336193 -1.292103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204264 0.000000 4 C 1.316177 2.073358 2.496053 0.000000 5 H 2.139631 2.429719 1.084967 3.313242 0.000000 6 H 2.141935 3.048869 1.084088 2.678162 1.752368 7 H 2.093033 2.419237 3.480216 1.073761 4.200502 8 H 2.090753 3.040808 2.747063 1.073187 3.690498 9 C 3.044520 3.764199 2.528409 3.289490 3.451146 10 H 3.764180 4.617703 3.044716 3.859788 3.947434 11 C 2.528409 3.044731 1.562858 3.351666 2.170133 12 C 3.289514 3.859829 3.351681 3.229883 4.312699 13 H 3.451146 3.947445 2.170133 4.312687 2.433762 14 H 2.725945 2.862750 2.171540 3.680756 2.517839 15 H 4.124655 4.754580 4.261681 3.771958 5.275665 16 H 3.118613 3.402572 3.499257 3.171145 4.346736 6 7 8 9 10 6 H 0.000000 7 H 3.739138 0.000000 8 H 2.526855 1.823580 0.000000 9 C 2.725945 4.124637 3.118567 0.000000 10 H 2.862729 4.754543 3.402506 1.076423 0.000000 11 C 2.171540 4.261669 3.499230 1.508082 2.204263 12 C 3.680775 3.771963 3.171119 1.316177 2.073358 13 H 2.517838 5.275655 4.346715 2.139631 2.429725 14 H 3.055728 4.413706 4.080325 2.141934 3.048872 15 H 4.413722 4.186509 3.503960 2.093033 2.419238 16 H 4.080356 3.503992 3.445916 2.090753 3.040808 11 12 13 14 15 11 C 0.000000 12 C 2.496053 0.000000 13 H 1.084967 3.313236 0.000000 14 H 1.084088 2.678155 1.752368 0.000000 15 H 3.480216 1.073761 4.200498 3.739133 0.000000 16 H 2.747063 1.073187 3.690488 2.526842 1.823580 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): 4.7887941 3.0423746 2.1094124 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.4702195755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.687551314 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=4652396. 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. 23 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= 9.24D-15 1.42D-08. Inverted reduced A of dimension 314 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 0.001010884 -0.000224446 0.000264767 2 1 -0.000024049 -0.000101210 0.000015658 3 6 -0.000360785 0.000820319 0.000946315 4 6 0.003980523 -0.000600357 -0.000030301 5 1 -0.000054316 0.000062996 0.000245112 6 1 -0.000134139 0.000195016 0.000021050 7 1 0.000423756 -0.000180311 -0.000030701 8 1 0.000458829 0.000028024 -0.000001076 9 6 -0.001011051 -0.000224531 -0.000264881 10 1 0.000023987 -0.000101232 -0.000015673 11 6 0.000360791 0.000820211 -0.000946261 12 6 -0.003980370 -0.000600197 0.000030356 13 1 0.000054320 0.000062981 -0.000245095 14 1 0.000134145 0.000194988 -0.000021053 15 1 -0.000423756 -0.000180307 0.000030696 16 1 -0.000458770 0.000028056 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980523 RMS 0.000903813 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22651 # 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 1.502141 0.006185 -0.281988 2 1 0 1.935031 -0.125998 -1.258704 3 6 0 0.734777 -1.171298 0.264847 4 6 0 1.608089 1.167478 0.328218 5 1 0 1.213259 -2.098370 -0.033374 6 1 0 0.718389 -1.141006 1.348422 7 1 0 2.125793 1.996996 -0.115372 8 1 0 1.175206 1.339137 1.295280 9 6 0 -1.502132 0.006247 0.281993 10 1 0 -1.935005 -0.125915 1.258718 11 6 0 -0.734818 -1.171264 -0.264850 12 6 0 -1.608056 1.167538 -0.328219 13 1 0 -1.213339 -2.098319 0.033365 14 1 0 -0.718429 -1.140966 -1.348425 15 1 0 -2.125725 1.997076 0.115375 16 1 0 -1.175188 1.339177 -1.295292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203286 0.000000 4 C 1.316122 2.073232 2.497310 0.000000 5 H 2.138789 2.431592 1.085055 3.309441 0.000000 6 H 2.142091 3.050830 1.084123 2.676094 1.752371 7 H 2.092852 2.418822 3.481031 1.073727 4.196602 8 H 2.090795 3.040853 2.749191 1.073342 3.685543 9 C 3.056752 3.768995 2.527977 3.320251 3.449959 10 H 3.768979 4.616773 3.034525 3.884869 3.933402 11 C 2.527977 3.034538 1.562142 3.363132 2.169818 12 C 3.320272 3.884907 3.363145 3.282453 4.325842 13 H 3.449959 3.933412 2.169818 4.325832 2.427516 14 H 2.717383 2.842368 2.171491 3.681403 2.525351 15 H 4.157278 4.783856 4.271230 3.830784 5.286173 16 H 3.157806 3.438246 3.519159 3.226746 4.371939 6 7 8 9 10 6 H 0.000000 7 H 3.737718 0.000000 8 H 2.522423 1.823824 0.000000 9 C 2.717383 4.157261 3.157765 0.000000 10 H 2.842350 4.783823 3.438187 1.076494 0.000000 11 C 2.171491 4.271219 3.519135 1.508092 2.203285 12 C 3.681420 3.830788 3.226723 1.316122 2.073232 13 H 2.525351 5.286164 4.371920 2.138788 2.431597 14 H 3.055721 4.410989 4.089736 2.142091 3.050833 15 H 4.411003 4.257776 3.566680 2.092852 2.418822 16 H 4.089763 3.566709 3.497915 2.090795 3.040853 11 12 13 14 15 11 C 0.000000 12 C 2.497310 0.000000 13 H 1.085055 3.309436 0.000000 14 H 1.084123 2.676089 1.752371 0.000000 15 H 3.481031 1.073727 4.196598 3.737714 0.000000 16 H 2.749191 1.073342 3.685534 2.522412 1.823824 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): 4.8157951 2.9892175 2.0902862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.0827997777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.688155966 A.U. after 9 cycles Convg = 0.5084D-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=4652396. 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= 9.17D-15 1.41D-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 0.000847395 -0.000158213 0.000249494 2 1 -0.000034739 -0.000079068 0.000019125 3 6 -0.000315398 0.000726864 0.000833788 4 6 0.003438841 -0.000577667 -0.000024094 5 1 -0.000052945 0.000065124 0.000216722 6 1 -0.000116055 0.000171980 0.000007252 7 1 0.000358248 -0.000162365 -0.000028569 8 1 0.000410473 0.000013377 -0.000006560 9 6 -0.000847530 -0.000158294 -0.000249580 10 1 0.000034689 -0.000079088 -0.000019133 11 6 0.000315398 0.000726772 -0.000833747 12 6 -0.003438714 -0.000577531 0.000024136 13 1 0.000052948 0.000065110 -0.000216708 14 1 0.000116059 0.000171958 -0.000007255 15 1 -0.000358247 -0.000162361 0.000028565 16 1 -0.000410424 0.000013404 0.000006565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438841 RMS 0.000783075 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54083 # 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 1.508377 0.003989 -0.280590 2 1 0 1.932554 -0.134072 -1.260386 3 6 0 0.732163 -1.165381 0.271079 4 6 0 1.634851 1.163693 0.328601 5 1 0 1.210664 -2.096403 -0.014847 6 1 0 0.707357 -1.125206 1.354201 7 1 0 2.160713 1.985808 -0.119085 8 1 0 1.211450 1.341397 1.298918 9 6 0 -1.508369 0.004050 0.280594 10 1 0 -1.932532 -0.133990 1.260399 11 6 0 -0.732204 -1.165348 -0.271081 12 6 0 -1.634817 1.163755 -0.328602 13 1 0 -1.210744 -2.096352 0.014839 14 1 0 -0.707397 -1.125168 -1.354203 15 1 0 -2.160645 1.985889 0.119088 16 1 0 -1.211428 1.341439 -1.298929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202254 0.000000 4 C 1.316064 2.073090 2.498548 0.000000 5 H 2.137966 2.433770 1.085136 3.305468 0.000000 6 H 2.142254 3.052789 1.084151 2.674166 1.752379 7 H 2.092662 2.418370 3.481806 1.073697 4.192601 8 H 2.090855 3.040895 2.751382 1.073482 3.680279 9 C 3.068498 3.772750 2.527378 3.350658 3.448525 10 H 3.772736 4.614460 3.023759 3.908766 3.918801 11 C 2.527378 3.023771 1.561508 3.374463 2.169621 12 C 3.350676 3.908799 3.374476 3.335063 4.338645 13 H 3.448525 3.918809 2.169621 4.338635 2.421591 14 H 2.708744 2.821421 2.171518 3.681962 2.533008 15 H 4.189199 4.811596 4.280414 3.889176 5.296109 16 H 3.197362 3.473217 3.539295 3.283558 4.397062 6 7 8 9 10 6 H 0.000000 7 H 3.736472 0.000000 8 H 2.518193 1.824034 0.000000 9 C 2.708744 4.189184 3.197326 0.000000 10 H 2.821405 4.811567 3.473165 1.076563 0.000000 11 C 2.171518 4.280404 3.539274 1.508068 2.202253 12 C 3.681977 3.889180 3.283537 1.316064 2.073090 13 H 2.533008 5.296101 4.397045 2.137965 2.433775 14 H 3.055648 4.407918 4.099387 2.142254 3.052791 15 H 4.407931 4.327917 3.630206 2.092662 2.418370 16 H 4.099411 3.630231 3.552344 2.090855 3.040895 11 12 13 14 15 11 C 0.000000 12 C 2.498548 0.000000 13 H 1.085136 3.305463 0.000000 14 H 1.084151 2.674161 1.752380 0.000000 15 H 3.481806 1.073697 4.192597 3.736468 0.000000 16 H 2.751383 1.073482 3.680271 2.518184 1.824034 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): 4.8442350 2.9374403 2.0715753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.7092795230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.688678489 A.U. after 9 cycles Convg = 0.5286D-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=4652396. 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. 22 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= 9.07D-15 1.43D-08. Inverted reduced A of dimension 313 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 0.000711115 -0.000090802 0.000228447 2 1 -0.000040273 -0.000057670 0.000022322 3 6 -0.000266285 0.000637310 0.000706874 4 6 0.002954355 -0.000555281 -0.000004214 5 1 -0.000050388 0.000064997 0.000184863 6 1 -0.000096342 0.000147680 -0.000004082 7 1 0.000301718 -0.000145613 -0.000022855 8 1 0.000363778 -0.000000595 -0.000011009 9 6 -0.000711223 -0.000090877 -0.000228512 10 1 0.000040232 -0.000057688 -0.000022324 11 6 0.000266283 0.000637233 -0.000706841 12 6 -0.002954252 -0.000555162 0.000004244 13 1 0.000050391 0.000064984 -0.000184852 14 1 0.000096345 0.000147662 0.000004078 15 1 -0.000301716 -0.000145608 0.000022852 16 1 -0.000363737 -0.000000571 0.000011009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954355 RMS 0.000673974 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.85512 # 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 1.514410 0.002023 -0.279207 2 1 0 1.929230 -0.141282 -1.262326 3 6 0 0.729613 -1.159343 0.277081 4 6 0 1.661663 1.159567 0.329298 5 1 0 1.207951 -2.094120 0.003102 6 1 0 0.696747 -1.109545 1.359612 7 1 0 2.195240 1.974412 -0.122465 8 1 0 1.248493 1.342706 1.303147 9 6 0 -1.514403 0.002084 0.279211 10 1 0 -1.929212 -0.141202 1.262337 11 6 0 -0.729654 -1.159311 -0.277084 12 6 0 -1.661629 1.159629 -0.329299 13 1 0 -1.208030 -2.094070 -0.003108 14 1 0 -0.696786 -1.109509 -1.359614 15 1 0 -2.195172 1.974494 0.122467 16 1 0 -1.248468 1.342749 -1.303156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201205 0.000000 4 C 1.316005 2.072936 2.499757 0.000000 5 H 2.137155 2.436212 1.085210 3.301324 0.000000 6 H 2.142401 3.054685 1.084173 2.672354 1.752381 7 H 2.092466 2.417892 3.482544 1.073669 4.188491 8 H 2.090930 3.040933 2.753597 1.073607 3.674716 9 C 3.079861 3.775645 2.526762 3.380780 3.446958 10 H 3.775633 4.611018 3.012754 3.931532 3.904017 11 C 2.526761 3.012764 1.560948 3.385748 2.169489 12 C 3.380797 3.931561 3.385759 3.387923 4.351076 13 H 3.446958 3.904025 2.169489 4.351068 2.415989 14 H 2.700402 2.800516 2.171605 3.682854 2.540566 15 H 4.220543 4.837855 4.289429 3.947412 5.305573 16 H 3.237208 3.507389 3.559553 3.341755 4.421807 6 7 8 9 10 6 H 0.000000 7 H 3.735347 0.000000 8 H 2.514189 1.824212 0.000000 9 C 2.700402 4.220530 3.237177 0.000000 10 H 2.800502 4.837829 3.507343 1.076631 0.000000 11 C 2.171605 4.289420 3.559534 1.508023 2.201204 12 C 3.682866 3.947415 3.341737 1.316005 2.072936 13 H 2.540566 5.305567 4.421792 2.137154 2.436216 14 H 3.055507 4.405101 4.109473 2.142401 3.054687 15 H 4.405112 4.397238 3.694860 2.092466 2.417893 16 H 4.109494 3.694882 3.609381 2.090930 3.040933 11 12 13 14 15 11 C 0.000000 12 C 2.499757 0.000000 13 H 1.085210 3.301319 0.000000 14 H 1.084173 2.672351 1.752381 0.000000 15 H 3.482545 1.073669 4.188488 3.735344 0.000000 16 H 2.753597 1.073607 3.674709 2.514182 1.824212 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): 4.8742109 2.8867441 2.0531508 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.3460567111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689125996 A.U. after 9 cycles Convg = 0.6704D-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=4652396. 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. 22 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= 9.01D-15 1.45D-08. Inverted reduced A of dimension 313 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 0.000595008 -0.000023333 0.000203170 2 1 -0.000042633 -0.000037022 0.000024886 3 6 -0.000215523 0.000552008 0.000574227 4 6 0.002518907 -0.000533684 0.000024623 5 1 -0.000046270 0.000062330 0.000151414 6 1 -0.000076303 0.000123136 -0.000012031 7 1 0.000252508 -0.000129429 -0.000015236 8 1 0.000319444 -0.000013986 -0.000014299 9 6 -0.000595094 -0.000023402 -0.000203218 10 1 0.000042599 -0.000037039 -0.000024884 11 6 0.000215520 0.000551944 -0.000574201 12 6 -0.002518827 -0.000533577 -0.000024601 13 1 0.000046273 0.000062319 -0.000151405 14 1 0.000076306 0.000123122 0.000012027 15 1 -0.000252506 -0.000129423 0.000015233 16 1 -0.000319410 -0.000013964 0.000014294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518907 RMS 0.000575322 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16943 # 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 1.520246 0.000394 -0.277912 2 1 0 1.925050 -0.147300 -1.264621 3 6 0 0.727204 -1.153216 0.282658 4 6 0 1.688596 1.155042 0.330499 5 1 0 1.205156 -2.091497 0.019937 6 1 0 0.686909 -1.094321 1.364498 7 1 0 2.229478 1.962853 -0.125128 8 1 0 1.286408 1.342765 1.308191 9 6 0 -1.520240 0.000454 0.277915 10 1 0 -1.925036 -0.147221 1.264630 11 6 0 -0.727245 -1.153185 -0.282660 12 6 0 -1.688560 1.155105 -0.330499 13 1 0 -1.205235 -2.091448 -0.019943 14 1 0 -0.686948 -1.094287 -1.364500 15 1 0 -2.229410 1.962936 0.125130 16 1 0 -1.286380 1.342810 -1.308198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507969 2.200176 0.000000 4 C 1.315948 2.072779 2.500924 0.000000 5 H 2.136353 2.438902 1.085280 3.296996 0.000000 6 H 2.142513 3.056487 1.084191 2.670611 1.752366 7 H 2.092271 2.417409 3.483246 1.073642 4.184260 8 H 2.091020 3.040973 2.755785 1.073721 3.668837 9 C 3.090873 3.777733 2.526258 3.410640 3.445373 10 H 3.777723 4.606547 3.001778 3.953078 3.889418 11 C 2.526258 3.001786 1.560450 3.397081 2.169370 12 C 3.410654 3.953103 3.397091 3.441236 4.363121 13 H 3.445373 3.889424 2.169370 4.363114 2.410721 14 H 2.692713 2.780161 2.171734 3.684523 2.547774 15 H 4.251345 4.862514 4.298463 4.005701 5.314672 16 H 3.277303 3.540566 3.579873 3.401626 4.445915 6 7 8 9 10 6 H 0.000000 7 H 3.734276 0.000000 8 H 2.510370 1.824360 0.000000 9 C 2.692713 4.251333 3.277276 0.000000 10 H 2.780149 4.862491 3.540527 1.076696 0.000000 11 C 2.171734 4.298455 3.579857 1.507968 2.200176 12 C 3.684534 4.005703 3.401611 1.315948 2.072779 13 H 2.547773 5.314666 4.445902 2.136352 2.438905 14 H 3.055310 4.403145 4.120271 2.142512 3.056488 15 H 4.403154 4.465905 3.761013 2.092271 2.417409 16 H 4.120289 3.761032 3.669431 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 C 2.500924 0.000000 13 H 1.085280 3.296992 0.000000 14 H 1.084191 2.670608 1.752366 0.000000 15 H 3.483246 1.073642 4.184257 3.734273 0.000000 16 H 2.755785 1.073721 3.668830 2.510365 1.824360 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): 4.9058004 2.8369048 2.0349212 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.9902220296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689505424 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=4652396. 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= 9.08D-15 1.48D-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 0.000492737 0.000043629 0.000175809 2 1 -0.000043732 -0.000017049 0.000027139 3 6 -0.000165790 0.000471218 0.000444179 4 6 0.002126516 -0.000513844 0.000057749 5 1 -0.000040488 0.000057142 0.000118256 6 1 -0.000057204 0.000099302 -0.000016211 7 1 0.000209433 -0.000113381 -0.000007237 8 1 0.000278401 -0.000027003 -0.000017055 9 6 -0.000492802 0.000043565 -0.000175844 10 1 0.000043705 -0.000017065 -0.000027133 11 6 0.000165787 0.000471167 -0.000444157 12 6 -0.002126455 -0.000513747 -0.000057733 13 1 0.000040491 0.000057133 -0.000118249 14 1 0.000057207 0.000099292 0.000016208 15 1 -0.000209432 -0.000113376 0.000007234 16 1 -0.000278373 -0.000026983 0.000017047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126516 RMS 0.000486578 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.48368 # 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 1.525818 -0.000767 -0.276788 2 1 0 1.919822 -0.151694 -1.267441 3 6 0 0.725019 -1.147054 0.287611 4 6 0 1.715675 1.150057 0.332421 5 1 0 1.202361 -2.088522 0.035099 6 1 0 0.678202 -1.079872 1.368721 7 1 0 2.263402 1.951221 -0.126688 8 1 0 1.325332 1.341191 1.314359 9 6 0 -1.525813 -0.000707 0.276790 10 1 0 -1.919811 -0.151616 1.267449 11 6 0 -0.725060 -1.147024 -0.287613 12 6 0 -1.715639 1.150121 -0.332421 13 1 0 -1.202440 -2.088474 -0.035104 14 1 0 -0.678240 -1.079839 -1.368722 15 1 0 -2.263334 1.951305 0.126690 16 1 0 -1.325301 1.341237 -1.314365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199201 0.000000 4 C 1.315894 2.072628 2.502025 0.000000 5 H 2.135561 2.441857 1.085348 3.292459 0.000000 6 H 2.142573 3.058183 1.084206 2.668867 1.752331 7 H 2.092084 2.416943 3.483902 1.073615 4.179893 8 H 2.091123 3.041022 2.757889 1.073826 3.662589 9 C 3.101434 3.778868 2.525959 3.440145 3.443881 10 H 3.778859 4.600918 2.991004 3.973083 3.875338 11 C 2.525959 2.991011 1.560003 3.408550 2.169219 12 C 3.440157 3.973105 3.408557 3.495130 4.374769 13 H 3.443881 3.875344 2.169219 4.374763 2.405826 14 H 2.685998 2.760732 2.171887 3.687432 2.554372 15 H 4.281477 4.885181 4.307665 4.064091 5.323498 16 H 3.317592 3.572375 3.600241 3.463522 4.469159 6 7 8 9 10 6 H 0.000000 7 H 3.733179 0.000000 8 H 2.506646 1.824480 0.000000 9 C 2.685998 4.281467 3.317569 0.000000 10 H 2.760721 4.885162 3.572342 1.076760 0.000000 11 C 2.171887 4.307658 3.600227 1.507912 2.199201 12 C 3.687441 4.064093 3.463510 1.315894 2.072628 13 H 2.554372 5.323493 4.469148 2.135560 2.441860 14 H 3.055082 4.402639 4.132144 2.142573 3.058184 15 H 4.402647 4.533821 3.829010 2.092084 2.416943 16 H 4.132159 3.829026 3.733101 2.091123 3.041022 11 12 13 14 15 11 C 0.000000 12 C 2.502025 0.000000 13 H 1.085348 3.292456 0.000000 14 H 1.084206 2.668864 1.752331 0.000000 15 H 3.483902 1.073615 4.179890 3.733177 0.000000 16 H 2.757889 1.073826 3.662584 2.506642 1.824480 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): 4.9390036 2.7878621 2.0168722 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.6404792783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689823662 A.U. after 9 cycles Convg = 0.9699D-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=4652396. 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. 20 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= 9.13D-15 1.48D-08. Inverted reduced A of dimension 311 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 0.000400257 0.000109679 0.000148716 2 1 -0.000045105 0.000002409 0.000030201 3 6 -0.000119795 0.000395380 0.000323779 4 6 0.001773720 -0.000497044 0.000090863 5 1 -0.000033191 0.000049649 0.000087036 6 1 -0.000040113 0.000076980 -0.000016676 7 1 0.000171922 -0.000097122 -0.000000127 8 1 0.000241633 -0.000039922 -0.000020656 9 6 -0.000400305 0.000109620 -0.000148741 10 1 0.000045083 0.000002394 -0.000030192 11 6 0.000119793 0.000395340 -0.000323762 12 6 -0.001773676 -0.000496956 -0.000090853 13 1 0.000033194 0.000049642 -0.000087031 14 1 0.000040115 0.000076972 0.000016673 15 1 -0.000171921 -0.000097118 0.000000125 16 1 -0.000241609 -0.000039902 0.000020645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773720 RMS 0.000407861 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79793 # 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 1.530981 -0.001298 -0.275926 2 1 0 1.913145 -0.153919 -1.271018 3 6 0 0.723142 -1.140938 0.291746 4 6 0 1.742884 1.144542 0.335302 5 1 0 1.199694 -2.085194 0.048010 6 1 0 0.670978 -1.066579 1.372156 7 1 0 2.296850 1.939654 -0.126768 8 1 0 1.365481 1.337509 1.322040 9 6 0 -1.530977 -0.001238 0.275928 10 1 0 -1.913137 -0.153843 1.271024 11 6 0 -0.723183 -1.140909 -0.291748 12 6 0 -1.742846 1.144607 -0.335302 13 1 0 -1.199772 -2.085146 -0.048015 14 1 0 -0.671016 -1.066548 -1.372157 15 1 0 -2.296781 1.939739 0.126770 16 1 0 -1.365446 1.337558 -1.322044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.507858 2.198305 0.000000 4 C 1.315846 2.072499 2.503037 0.000000 5 H 2.134786 2.445132 1.085416 3.287672 0.000000 6 H 2.142569 3.059787 1.084222 2.667041 1.752278 7 H 2.091912 2.416523 3.484502 1.073587 4.175368 8 H 2.091241 3.041092 2.759856 1.073928 3.655890 9 C 3.111291 3.778667 2.525910 3.469078 3.442584 10 H 3.778660 4.593735 2.980488 3.990973 3.862071 11 C 2.525910 2.980494 1.559591 3.420229 2.169001 12 C 3.469088 3.990991 3.420235 3.549651 4.386010 13 H 3.442584 3.862075 2.169001 4.386005 2.401387 14 H 2.680537 2.742446 2.172047 3.692053 2.560092 15 H 4.310632 4.905170 4.317143 4.122465 5.332131 16 H 3.358004 3.602258 3.620699 3.527856 4.491349 6 7 8 9 10 6 H 0.000000 7 H 3.731979 0.000000 8 H 2.502896 1.824574 0.000000 9 C 2.680536 4.310624 3.357985 0.000000 10 H 2.742438 4.905154 3.602231 1.076825 0.000000 11 C 2.172047 4.317138 3.620688 1.507858 2.198304 12 C 3.692060 4.122466 3.527845 1.315846 2.072499 13 H 2.560092 5.332127 4.491341 2.134785 2.445135 14 H 3.054866 4.404143 4.145541 2.142569 3.059788 15 H 4.404149 4.600622 3.899168 2.091912 2.416523 16 H 4.145553 3.899181 3.801203 2.091241 3.041092 11 12 13 14 15 11 C 0.000000 12 C 2.503037 0.000000 13 H 1.085416 3.287669 0.000000 14 H 1.084221 2.667039 1.752278 0.000000 15 H 3.484502 1.073587 4.175366 3.731978 0.000000 16 H 2.759856 1.073928 3.655886 2.502892 1.824574 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): 4.9737246 2.7397175 1.9990692 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.2972506267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690088171 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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. 21 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= 9.02D-15 1.49D-08. Inverted reduced A of dimension 312 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 0.000316727 0.000175010 0.000124358 2 1 -0.000047786 0.000021634 0.000036239 3 6 -0.000079734 0.000325131 0.000218035 4 6 0.001458889 -0.000485140 0.000120194 5 1 -0.000024852 0.000040376 0.000059015 6 1 -0.000025727 0.000056767 -0.000014077 7 1 0.000139812 -0.000080577 0.000005296 8 1 0.000210096 -0.000053194 -0.000027570 9 6 -0.000316759 0.000174955 -0.000124375 10 1 0.000047768 0.000021619 -0.000036226 11 6 0.000079733 0.000325099 -0.000218021 12 6 -0.001458860 -0.000485061 -0.000120188 13 1 0.000024854 0.000040370 -0.000059011 14 1 0.000025728 0.000056761 0.000014075 15 1 -0.000139811 -0.000080573 -0.000005297 16 1 -0.000210077 -0.000053176 0.000027555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458889 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11213 # 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 1.535509 -0.001008 -0.275413 2 1 0 1.904460 -0.153327 -1.275599 3 6 0 0.721659 -1.134986 0.294869 4 6 0 1.770101 1.138442 0.339376 5 1 0 1.197325 -2.081529 0.058055 6 1 0 0.665589 -1.054898 1.374692 7 1 0 2.329472 1.928359 -0.125017 8 1 0 1.407038 1.331188 1.331634 9 6 0 -1.535506 -0.000949 0.275414 10 1 0 -1.904455 -0.153252 1.275603 11 6 0 -0.721700 -1.134957 -0.294870 12 6 0 -1.770063 1.138508 -0.339376 13 1 0 -1.197403 -2.081482 -0.058059 14 1 0 -0.665628 -1.054868 -1.374694 15 1 0 -2.329403 1.928446 0.125019 16 1 0 -1.407000 1.331239 -1.331637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197508 0.000000 4 C 1.315806 2.072405 2.503935 0.000000 5 H 2.134042 2.448803 1.085487 3.282595 0.000000 6 H 2.142497 3.061319 1.084240 2.665064 1.752212 7 H 2.091759 2.416172 3.485033 1.073557 4.170668 8 H 2.091376 3.041197 2.761638 1.074031 3.648646 9 C 3.120023 3.776536 2.526106 3.497047 3.441573 10 H 3.776530 4.584372 2.970205 4.005915 3.849898 11 C 2.526106 2.970209 1.559191 3.432155 2.168689 12 C 3.497055 4.005929 3.432160 3.604645 4.396815 13 H 3.441573 3.849901 2.168689 4.396811 2.397541 14 H 2.676573 2.725426 2.172193 3.698840 2.564643 15 H 4.338281 4.921494 4.326944 4.180429 5.340617 16 H 3.398361 3.629441 3.641288 3.594917 4.512287 6 7 8 9 10 6 H 0.000000 7 H 3.730611 0.000000 8 H 2.499001 1.824645 0.000000 9 C 2.676573 4.338275 3.398346 0.000000 10 H 2.725419 4.921481 3.629419 1.076892 0.000000 11 C 2.172192 4.326940 3.641279 1.507806 2.197508 12 C 3.698846 4.180431 3.594909 1.315806 2.072405 13 H 2.564643 5.340614 4.512280 2.134042 2.448805 14 H 3.054711 4.408170 4.160939 2.142496 3.061320 15 H 4.408174 4.665580 3.971603 2.091759 2.416172 16 H 4.160949 3.971613 3.874510 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 C 2.503935 0.000000 13 H 1.085487 3.282592 0.000000 14 H 1.084240 2.665063 1.752212 0.000000 15 H 3.485033 1.073557 4.170666 3.730610 0.000000 16 H 2.761638 1.074031 3.648642 2.498998 1.824645 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): 5.0096975 2.6928078 1.9816822 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.9632480972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690306803 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=4652396. 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. 21 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= 9.04D-15 1.49D-08. Inverted reduced A of dimension 312 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 0.000244216 0.000239074 0.000104503 2 1 -0.000052333 0.000040834 0.000048179 3 6 -0.000047021 0.000261398 0.000129854 4 6 0.001182215 -0.000479435 0.000143128 5 1 -0.000016256 0.000030162 0.000035074 6 1 -0.000014331 0.000039134 -0.000009577 7 1 0.000113162 -0.000063908 0.000008833 8 1 0.000184611 -0.000067255 -0.000040952 9 6 -0.000244234 0.000239022 -0.000104514 10 1 0.000052318 0.000040820 -0.000048164 11 6 0.000047020 0.000261375 -0.000129843 12 6 -0.001182201 -0.000479364 -0.000143126 13 1 0.000016257 0.000030157 -0.000035071 14 1 0.000014332 0.000039130 0.000009576 15 1 -0.000113162 -0.000063905 -0.000008834 16 1 -0.000184595 -0.000067238 0.000040934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182215 RMS 0.000283669 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42625 # 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 1.539130 0.000291 -0.275317 2 1 0 1.893179 -0.149260 -1.281369 3 6 0 0.720643 -1.129350 0.296806 4 6 0 1.797093 1.131727 0.344822 5 1 0 1.195446 -2.077567 0.064647 6 1 0 0.662344 -1.045320 1.376239 7 1 0 2.360767 1.917595 -0.121165 8 1 0 1.450057 1.321723 1.343443 9 6 0 -1.539128 0.000350 0.275318 10 1 0 -1.893176 -0.149187 1.281372 11 6 0 -0.720684 -1.129322 -0.296808 12 6 0 -1.797054 1.131794 -0.344822 13 1 0 -1.195524 -2.077520 -0.064650 14 1 0 -0.662382 -1.045291 -1.376240 15 1 0 -2.360698 1.917682 0.121167 16 1 0 -1.450017 1.321775 -1.343445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196828 0.000000 4 C 1.315776 2.072356 2.504700 0.000000 5 H 2.133351 2.452948 1.085565 3.277201 0.000000 6 H 2.142356 3.062802 1.084267 2.662895 1.752143 7 H 2.091628 2.415906 3.485481 1.073527 4.165792 8 H 2.091530 3.041346 2.763196 1.074139 3.640785 9 C 3.127118 3.771788 2.526509 3.523523 3.440932 10 H 3.771784 4.572103 2.960092 4.016958 3.839096 11 C 2.526509 2.960095 1.558783 3.444304 2.168265 12 C 3.523529 4.016969 3.444308 3.659713 4.407121 13 H 3.440932 3.839099 2.168265 4.407118 2.394463 14 H 2.674309 2.709754 2.172305 3.708164 2.567736 15 H 4.363743 4.933035 4.337041 4.237331 5.348960 16 H 3.438346 3.653048 3.661995 3.664708 4.531746 6 7 8 9 10 6 H 0.000000 7 H 3.729038 0.000000 8 H 2.494886 1.824701 0.000000 9 C 2.674309 4.363738 3.438334 0.000000 10 H 2.709749 4.933025 3.653031 1.076967 0.000000 11 C 2.172305 4.337038 3.661988 1.507758 2.196828 12 C 3.708168 4.237332 3.664702 1.315776 2.072356 13 H 2.567736 5.348957 4.531741 2.133351 2.452950 14 H 3.054674 4.415126 4.178735 2.142356 3.062802 15 H 4.415130 4.727680 4.046107 2.091627 2.415906 16 H 4.178742 4.046115 3.953454 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 C 2.504700 0.000000 13 H 1.085565 3.277199 0.000000 14 H 1.084267 2.662894 1.752143 0.000000 15 H 3.485482 1.073527 4.165790 3.729037 0.000000 16 H 2.763196 1.074139 3.640782 2.494885 1.824701 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): 5.0464790 2.6476678 1.9649613 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.6430329878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690487897 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=4652396. 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. 20 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= 9.19D-15 1.46D-08. Inverted reduced A of dimension 311 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 0.000186201 0.000300232 0.000089942 2 1 -0.000058871 0.000059894 0.000069135 3 6 -0.000022081 0.000205059 0.000060356 4 6 0.000944797 -0.000480060 0.000158438 5 1 -0.000008572 0.000020468 0.000015847 6 1 -0.000005754 0.000024458 -0.000005119 7 1 0.000091820 -0.000047813 0.000011056 8 1 0.000165663 -0.000082237 -0.000064029 9 6 -0.000186206 0.000300186 -0.000089948 10 1 0.000058860 0.000059880 -0.000069117 11 6 0.000022080 0.000205041 -0.000060348 12 6 -0.000944794 -0.000479997 -0.000158438 13 1 0.000008573 0.000020466 -0.000015844 14 1 0.000005754 0.000024455 0.000005118 15 1 -0.000091819 -0.000047811 -0.000011057 16 1 -0.000165651 -0.000082221 0.000064009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944797 RMS 0.000240624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74029 # 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 1.541604 0.002736 -0.275650 2 1 0 1.878902 -0.141247 -1.288336 3 6 0 0.720141 -1.124185 0.297454 4 6 0 1.823526 1.124421 0.351685 5 1 0 1.194219 -2.073371 0.067373 6 1 0 0.661420 -1.038266 1.376752 7 1 0 2.390180 1.907624 -0.115109 8 1 0 1.494338 1.308797 1.357500 9 6 0 -1.541602 0.002795 0.275651 10 1 0 -1.878900 -0.141175 1.288338 11 6 0 -0.720182 -1.124156 -0.297455 12 6 0 -1.823486 1.124489 -0.351685 13 1 0 -1.194297 -2.073325 -0.067375 14 1 0 -0.661458 -1.038239 -1.376753 15 1 0 -2.390111 1.907712 0.115111 16 1 0 -1.494296 1.308852 -1.357501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196274 0.000000 4 C 1.315754 2.072354 2.505320 0.000000 5 H 2.132736 2.457608 1.085653 3.271503 0.000000 6 H 2.142159 3.064245 1.084304 2.660539 1.752082 7 H 2.091519 2.415727 3.485843 1.073499 4.160762 8 H 2.091701 3.041540 2.764504 1.074255 3.632294 9 C 3.132106 3.763861 2.527061 3.547945 3.440721 10 H 3.763857 4.556350 2.950115 4.023309 3.829909 11 C 2.527061 2.950117 1.558348 3.456579 2.167727 12 C 3.547949 4.023317 3.456581 3.714219 4.416839 13 H 3.440721 3.829911 2.167727 4.416836 2.392314 14 H 2.673862 2.695522 2.172366 3.720180 2.569151 15 H 4.386343 4.938862 4.347334 4.292347 5.357119 16 H 3.477503 3.672333 3.682700 3.736746 4.549485 6 7 8 9 10 6 H 0.000000 7 H 3.727268 0.000000 8 H 2.490548 1.824748 0.000000 9 C 2.673862 4.386339 3.477495 0.000000 10 H 2.695518 4.938855 3.672321 1.077048 0.000000 11 C 2.172366 4.347332 3.682695 1.507713 2.196274 12 C 3.720184 4.292348 3.736742 1.315754 2.072354 13 H 2.569151 5.357117 4.549481 2.132735 2.457609 14 H 3.054800 4.425194 4.199069 2.142159 3.064246 15 H 4.425197 4.785831 4.122035 2.091519 2.415727 16 H 4.199074 4.122041 4.037718 2.091701 3.041540 11 12 13 14 15 11 C 0.000000 12 C 2.505320 0.000000 13 H 1.085653 3.271502 0.000000 14 H 1.084304 2.660539 1.752082 0.000000 15 H 3.485843 1.073499 4.160760 3.727268 0.000000 16 H 2.764504 1.074255 3.632292 2.490547 1.824748 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): 5.0835122 2.6049304 1.9491831 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.3420863480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690639796 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=4652396. 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= 9.12D-15 1.45D-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 0.000144974 0.000354545 0.000080221 2 1 -0.000066924 0.000077899 0.000100295 3 6 -0.000004308 0.000156690 0.000009240 4 6 0.000747847 -0.000484524 0.000166471 5 1 -0.000003176 0.000013274 0.000001724 6 1 0.000000543 0.000013012 -0.000003078 7 1 0.000075056 -0.000033521 0.000013079 8 1 0.000152904 -0.000097376 -0.000097824 9 6 -0.000144970 0.000354504 -0.000080223 10 1 0.000066916 0.000077887 -0.000100276 11 6 0.000004308 0.000156678 -0.000009234 12 6 -0.000747853 -0.000484469 -0.000166473 13 1 0.000003177 0.000013272 -0.000001722 14 1 -0.000000543 0.000013010 0.000003077 15 1 -0.000075055 -0.000033519 -0.000013080 16 1 -0.000152895 -0.000097361 0.000097803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747853 RMS 0.000211133 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05425 # 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 1.542816 0.006351 -0.276352 2 1 0 1.861597 -0.129204 -1.296262 3 6 0 0.720142 -1.119594 0.296835 4 6 0 1.849070 1.116603 0.359817 5 1 0 1.193718 -2.069010 0.066200 6 1 0 0.662763 -1.033915 1.376275 7 1 0 2.417299 1.898619 -0.106993 8 1 0 1.539443 1.292438 1.373469 9 6 0 -1.542814 0.006409 0.276353 10 1 0 -1.861597 -0.129134 1.296264 11 6 0 -0.720184 -1.119566 -0.296836 12 6 0 -1.849031 1.116672 -0.359817 13 1 0 -1.193795 -2.068965 -0.066202 14 1 0 -0.662801 -1.033888 -1.376276 15 1 0 -2.417230 1.898709 0.106995 16 1 0 -1.539400 1.292495 -1.373469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195848 0.000000 4 C 1.315737 2.072388 2.505798 0.000000 5 H 2.132214 2.462765 1.085752 3.265552 0.000000 6 H 2.141920 3.065641 1.084354 2.658052 1.752036 7 H 2.091431 2.415623 3.486119 1.073474 4.155626 8 H 2.091875 3.041762 2.765555 1.074372 3.623233 9 C 3.134740 3.752535 2.527702 3.569927 3.440950 10 H 3.752533 4.536889 2.940280 4.024654 3.822451 11 C 2.527701 2.940282 1.557878 3.468820 2.167085 12 C 3.569930 4.024660 3.468822 3.767469 4.425876 13 H 3.440950 3.822452 2.167085 4.425874 2.391182 14 H 2.675196 2.682805 2.172367 3.734720 2.568828 15 H 4.405671 4.938615 4.357671 4.344758 5.365017 16 H 3.515378 3.687000 3.703191 3.810112 4.565337 6 7 8 9 10 6 H 0.000000 7 H 3.725351 0.000000 8 H 2.486061 1.824789 0.000000 9 C 2.675196 4.405668 3.515372 0.000000 10 H 2.682802 4.938609 3.686991 1.077132 0.000000 11 C 2.172366 4.357669 3.703187 1.507676 2.195848 12 C 3.734722 4.344759 3.810109 1.315737 2.072388 13 H 2.568827 5.365015 4.565334 2.132214 2.462766 14 H 3.055103 4.438209 4.221702 2.141920 3.065642 15 H 4.438210 4.839262 4.198426 2.091431 2.415623 16 H 4.221706 4.198430 4.126129 2.091875 3.041762 11 12 13 14 15 11 C 0.000000 12 C 2.505798 0.000000 13 H 1.085752 3.265551 0.000000 14 H 1.084354 2.658051 1.752036 0.000000 15 H 3.486119 1.073474 4.155625 3.725351 0.000000 16 H 2.765555 1.074372 3.623231 2.486060 1.824789 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): 5.1203245 2.5651003 1.9345479 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.0649404249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690770095 A.U. after 10 cycles Convg = 0.2471D-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=4652396. 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= 9.06D-15 1.40D-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 0.000119672 0.000397001 0.000074156 2 1 -0.000075126 0.000093129 0.000138924 3 6 0.000007703 0.000116544 -0.000025236 4 6 0.000591227 -0.000488412 0.000168582 5 1 -0.000000958 0.000010147 -0.000007373 6 1 0.000005220 0.000004805 -0.000005072 7 1 0.000061754 -0.000022362 0.000015893 8 1 0.000144705 -0.000110856 -0.000139170 9 6 -0.000119661 0.000396969 -0.000074157 10 1 0.000075121 0.000093118 -0.000138905 11 6 -0.000007703 0.000116536 0.000025239 12 6 -0.000591239 -0.000488367 -0.000168585 13 1 0.000000959 0.000010147 0.000007374 14 1 -0.000005220 0.000004804 0.000005071 15 1 -0.000061753 -0.000022361 -0.000015893 16 1 -0.000144699 -0.000110842 0.000139149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591239 RMS 0.000193563 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 10.36818 # 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 1.542823 0.011030 -0.277291 2 1 0 1.841619 -0.113491 -1.304713 3 6 0 0.720577 -1.115587 0.295113 4 6 0 1.873543 1.108376 0.368914 5 1 0 1.193895 -2.064537 0.061537 6 1 0 0.666066 -1.032107 1.374934 7 1 0 2.442042 1.890592 -0.097185 8 1 0 1.584882 1.273014 1.390719 9 6 0 -1.542822 0.011087 0.277291 10 1 0 -1.841620 -0.113422 1.304714 11 6 0 -0.720618 -1.115560 -0.295114 12 6 0 -1.873503 1.108446 -0.368914 13 1 0 -1.193972 -2.064492 -0.061539 14 1 0 -0.666104 -1.032080 -1.374935 15 1 0 -2.441972 1.890682 0.097186 16 1 0 -1.584838 1.273073 -1.390719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195535 0.000000 4 C 1.315722 2.072440 2.506150 0.000000 5 H 2.131791 2.468353 1.085861 3.259414 0.000000 6 H 2.141655 3.066967 1.084414 2.655512 1.752007 7 H 2.091360 2.415571 3.486324 1.073453 4.150435 8 H 2.092040 3.041983 2.766368 1.074484 3.613702 9 C 3.135087 3.738007 2.528376 3.589427 3.441568 10 H 3.738005 4.513906 2.930611 4.021311 3.816633 11 C 2.528376 2.930612 1.557373 3.480875 2.166361 12 C 3.589429 4.021315 3.480877 3.818997 4.434190 13 H 3.441568 3.816634 2.166361 4.434189 2.391037 14 H 2.678107 2.671593 2.172307 3.751315 2.566908 15 H 4.421756 4.932665 4.367900 4.394259 5.372576 16 H 3.551723 3.697372 3.723260 3.883790 4.579307 6 7 8 9 10 6 H 0.000000 7 H 3.723358 0.000000 8 H 2.481543 1.824824 0.000000 9 C 2.678107 4.421754 3.551719 0.000000 10 H 2.671591 4.932661 3.697366 1.077209 0.000000 11 C 2.172306 4.367899 3.723257 1.507648 2.195535 12 C 3.751317 4.394259 3.883788 1.315722 2.072440 13 H 2.566908 5.372575 4.579305 2.131791 2.468353 14 H 3.055561 4.453676 4.246085 2.141655 3.066967 15 H 4.453677 4.887880 4.274376 2.091360 2.415571 16 H 4.246087 4.274379 4.217051 2.092040 3.041983 11 12 13 14 15 11 C 0.000000 12 C 2.506150 0.000000 13 H 1.085861 3.259413 0.000000 14 H 1.084414 2.655512 1.752007 0.000000 15 H 3.486324 1.073453 4.150434 3.723358 0.000000 16 H 2.766368 1.074484 3.613701 2.481543 1.824824 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): 5.1567604 2.5283231 1.9210884 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.8133056564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690884911 A.U. after 10 cycles Convg = 0.2634D-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=4652396. 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= 8.98D-15 1.35D-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 0.000106625 0.000424727 0.000070777 2 1 -0.000081595 0.000103945 0.000179041 3 6 0.000015549 0.000084668 -0.000046187 4 6 0.000471858 -0.000488226 0.000166143 5 1 -0.000001630 0.000011051 -0.000012225 6 1 0.000008735 -0.000000538 -0.000010692 7 1 0.000051005 -0.000014924 0.000019625 8 1 0.000138589 -0.000120708 -0.000181640 9 6 -0.000106610 0.000424703 -0.000070776 10 1 0.000081592 0.000103935 -0.000179025 11 6 -0.000015549 0.000084663 0.000046189 12 6 -0.000471874 -0.000488189 -0.000166145 13 1 0.000001630 0.000011051 0.000012225 14 1 -0.000008735 -0.000000539 0.000010692 15 1 -0.000051005 -0.000014923 -0.000019624 16 1 -0.000138586 -0.000120696 0.000181622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488226 RMS 0.000184262 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68229 # 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 1.541815 0.016591 -0.278307 2 1 0 1.819516 -0.094727 -1.313203 3 6 0 0.721339 -1.112082 0.292536 4 6 0 1.896977 1.099823 0.378626 5 1 0 1.194618 -2.059967 0.054081 6 1 0 0.670876 -1.032421 1.372908 7 1 0 2.464675 1.883393 -0.086134 8 1 0 1.630329 1.251059 1.408554 9 6 0 -1.541814 0.016649 0.278307 10 1 0 -1.819517 -0.094659 1.313204 11 6 0 -0.721380 -1.112054 -0.292537 12 6 0 -1.896937 1.099894 -0.378625 13 1 0 -1.194694 -2.059922 -0.054083 14 1 0 -0.670914 -1.032394 -1.372909 15 1 0 -2.464606 1.883484 0.086136 16 1 0 -1.630285 1.251119 -1.408554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 C 1.315710 2.072495 2.506404 0.000000 5 H 2.131460 2.474295 1.085974 3.253139 0.000000 6 H 2.141372 3.068198 1.084479 2.652996 1.751987 7 H 2.091303 2.415551 3.486471 1.073436 4.145214 8 H 2.092187 3.042186 2.766982 1.074582 3.603794 9 C 3.133463 3.720732 2.529051 3.606746 3.442480 10 H 3.720731 4.487825 2.921106 4.014045 3.812196 11 C 2.529050 2.921107 1.556839 3.492658 2.165579 12 C 3.606748 4.014047 3.492658 3.868749 4.441809 13 H 3.442480 3.812196 2.165578 4.441808 2.391759 14 H 2.682293 2.661771 2.172194 3.769389 2.563672 15 H 4.435033 4.921907 4.377929 4.441068 5.379754 16 H 3.586605 3.704257 3.742801 3.957080 4.591587 6 7 8 9 10 6 H 0.000000 7 H 3.721356 0.000000 8 H 2.477115 1.824849 0.000000 9 C 2.682293 4.435032 3.586602 0.000000 10 H 2.661770 4.921904 3.704252 1.077274 0.000000 11 C 2.172194 4.377928 3.742800 1.507629 2.195314 12 C 3.769390 4.441068 3.957078 1.315710 2.072495 13 H 2.563672 5.379754 4.591586 2.131460 2.474295 14 H 3.056126 4.470965 4.271582 2.141372 3.068198 15 H 4.470966 4.932290 4.349396 2.091303 2.415551 16 H 4.271584 4.349398 4.309025 2.092187 3.042186 11 12 13 14 15 11 C 0.000000 12 C 2.506404 0.000000 13 H 1.085974 3.253138 0.000000 14 H 1.084479 2.652995 1.751987 0.000000 15 H 3.486471 1.073436 4.145213 3.721356 0.000000 16 H 2.766982 1.074582 3.603793 2.477115 1.824849 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): 5.1930678 2.4943318 1.9086591 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.5855083570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690988664 A.U. after 10 cycles Convg = 0.2625D-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=4652396. 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. 20 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= 8.82D-15 1.31D-08. Inverted reduced A of dimension 311 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 0.000101724 0.000439331 0.000069795 2 1 -0.000085004 0.000109926 0.000215410 3 6 0.000020489 0.000060643 -0.000057388 4 6 0.000383201 -0.000483816 0.000159991 5 1 -0.000003970 0.000014450 -0.000014088 6 1 0.000011268 -0.000003682 -0.000017952 7 1 0.000042382 -0.000010713 0.000023617 8 1 0.000132480 -0.000126145 -0.000219817 9 6 -0.000101707 0.000439315 -0.000069794 10 1 0.000085004 0.000109918 -0.000215397 11 6 -0.000020489 0.000060641 0.000057389 12 6 -0.000383219 -0.000483787 -0.000159993 13 1 0.000003971 0.000014450 0.000014089 14 1 -0.000011268 -0.000003682 0.000017953 15 1 -0.000042382 -0.000010712 -0.000023617 16 1 -0.000132480 -0.000126135 0.000219803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483816 RMS 0.000179463 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.99644 # 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 1.540028 0.022841 -0.279254 2 1 0 1.795868 -0.073579 -1.321307 3 6 0 0.722322 -1.108953 0.289360 4 6 0 1.919527 1.091002 0.388638 5 1 0 1.195727 -2.055291 0.044578 6 1 0 0.676735 -1.034353 1.370374 7 1 0 2.485624 1.876806 -0.074265 8 1 0 1.675600 1.227113 1.426364 9 6 0 -1.540026 0.022898 0.279254 10 1 0 -1.795869 -0.073512 1.321308 11 6 0 -0.722363 -1.108926 -0.289360 12 6 0 -1.919487 1.091074 -0.388637 13 1 0 -1.195803 -2.055247 -0.044580 14 1 0 -0.676774 -1.034327 -1.370375 15 1 0 -2.485555 1.876898 0.074266 16 1 0 -1.675556 1.227176 -1.426364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.507621 2.195165 0.000000 4 C 1.315700 2.072547 2.506583 0.000000 5 H 2.131207 2.480524 1.086088 3.246756 0.000000 6 H 2.141076 3.069315 1.084544 2.650561 1.751971 7 H 2.091258 2.415549 3.486576 1.073421 4.139969 8 H 2.092316 3.042361 2.767440 1.074664 3.593576 9 C 3.130282 3.701256 2.529706 3.622336 3.443587 10 H 3.701255 4.459147 2.911759 4.003765 3.808823 11 C 2.529706 2.911760 1.556288 3.504133 2.164761 12 C 3.622337 4.003767 3.504133 3.916910 4.448803 13 H 3.443587 3.808824 2.164761 4.448802 2.393192 14 H 2.687445 2.653187 2.172040 3.788394 2.559437 15 H 4.446101 4.907399 4.387715 4.485667 5.386542 16 H 3.620257 3.708609 3.761784 4.029565 4.602448 6 7 8 9 10 6 H 0.000000 7 H 3.719396 0.000000 8 H 2.472872 1.824863 0.000000 9 C 2.687444 4.446101 3.620255 0.000000 10 H 2.653186 4.907397 3.708607 1.077323 0.000000 11 C 2.172040 4.387715 3.761783 1.507621 2.195165 12 C 3.788394 4.485667 4.029564 1.315700 2.072547 13 H 2.559437 5.386541 4.602447 2.131207 2.480524 14 H 3.056746 4.489472 4.297618 2.141076 3.069315 15 H 4.489472 4.973397 4.423302 2.091258 2.415549 16 H 4.297619 4.423303 4.400943 2.092316 3.042361 11 12 13 14 15 11 C 0.000000 12 C 2.506583 0.000000 13 H 1.086088 3.246756 0.000000 14 H 1.084544 2.650561 1.751971 0.000000 15 H 3.486576 1.073421 4.139969 3.719396 0.000000 16 H 2.767440 1.074664 3.593576 2.472872 1.824863 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): 5.2297062 2.4626733 1.8970365 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.3781624451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691084111 A.U. after 10 cycles Convg = 0.2509D-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=4652396. 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. 21 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= 8.61D-15 1.39D-08. Inverted reduced A of dimension 312 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 0.000101532 0.000443934 0.000070803 2 1 -0.000084975 0.000111556 0.000245088 3 6 0.000023365 0.000043409 -0.000062243 4 6 0.000317576 -0.000476116 0.000150931 5 1 -0.000006739 0.000018591 -0.000014164 6 1 0.000012901 -0.000005314 -0.000024892 7 1 0.000035661 -0.000008696 0.000027145 8 1 0.000125226 -0.000127371 -0.000250756 9 6 -0.000101514 0.000443924 -0.000070802 10 1 0.000084976 0.000111550 -0.000245077 11 6 -0.000023365 0.000043408 0.000062244 12 6 -0.000317594 -0.000476094 -0.000150932 13 1 0.000006740 0.000018591 0.000014164 14 1 -0.000012901 -0.000005314 0.000024892 15 1 -0.000035661 -0.000008695 -0.000027144 16 1 -0.000125227 -0.000127363 0.000250745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476116 RMS 0.000176424 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 = 0.31414 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 1.537677 0.029617 -0.280019 2 1 0 1.771151 -0.050605 -1.328711 3 6 0 0.723439 -1.106076 0.285794 4 6 0 1.941396 1.081939 0.398720 5 1 0 1.197084 -2.050489 0.033659 6 1 0 0.683267 -1.037452 1.367481 7 1 0 2.505337 1.870612 -0.061897 8 1 0 1.720650 1.201606 1.443707 9 6 0 -1.537676 0.029674 0.280019 10 1 0 -1.771152 -0.050539 1.328711 11 6 0 -0.723480 -1.106049 -0.285795 12 6 0 -1.941356 1.082011 -0.398719 13 1 0 -1.197160 -2.050444 -0.033661 14 1 0 -0.683305 -1.037426 -1.367482 15 1 0 -2.505268 1.870704 0.061898 16 1 0 -1.720607 1.201670 -1.443706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 C 1.315696 2.072596 2.506707 0.000000 5 H 2.131018 2.486995 1.086198 3.240274 0.000000 6 H 2.140773 3.070311 1.084606 2.648246 1.751951 7 H 2.091220 2.415557 3.486649 1.073407 4.134693 8 H 2.092431 3.042512 2.767777 1.074731 3.583082 9 C 3.125931 3.680053 2.530337 3.636660 3.444806 10 H 3.680053 4.428296 2.902554 3.991291 3.806230 11 C 2.530337 2.902554 1.555728 3.515312 2.163928 12 C 3.636660 3.991292 3.515312 3.963795 4.455257 13 H 3.444806 3.806230 2.163928 4.455257 2.395191 14 H 2.693311 2.645690 2.171858 3.807917 2.554478 15 H 4.455549 4.890091 4.397261 4.528623 5.392956 16 H 3.652984 3.711306 3.780242 4.101114 4.612165 6 7 8 9 10 6 H 0.000000 7 H 3.717512 0.000000 8 H 2.468877 1.824868 0.000000 9 C 2.693311 4.455549 3.652983 0.000000 10 H 2.645690 4.890089 3.711304 1.077358 0.000000 11 C 2.171858 4.397261 3.780241 1.507623 2.195073 12 C 3.807917 4.528623 4.101113 1.315696 2.072596 13 H 2.554478 5.392955 4.612165 2.131018 2.486995 14 H 3.057376 4.508733 4.323777 2.140773 3.070311 15 H 4.508734 5.012135 4.496162 2.091220 2.415557 16 H 4.323778 4.496163 4.492149 2.092431 3.042512 11 12 13 14 15 11 C 0.000000 12 C 2.506707 0.000000 13 H 1.086198 3.240273 0.000000 14 H 1.084606 2.648246 1.751951 0.000000 15 H 3.486649 1.073407 4.134693 3.717512 0.000000 16 H 2.767777 1.074731 3.583082 2.468877 1.824868 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): 5.2672050 2.4328531 1.8859862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.1872986879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691172901 A.U. after 10 cycles Convg = 0.2404D-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=4652396. 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. 21 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= 8.38D-15 1.45D-08. Inverted reduced A of dimension 312 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 0.000104228 0.000442372 0.000073506 2 1 -0.000081969 0.000109921 0.000268267 3 6 0.000024766 0.000031390 -0.000063195 4 6 0.000267276 -0.000466827 0.000139467 5 1 -0.000009229 0.000022395 -0.000013278 6 1 0.000013758 -0.000005980 -0.000030532 7 1 0.000030531 -0.000007925 0.000029831 8 1 0.000116601 -0.000125354 -0.000274813 9 6 -0.000104210 0.000442367 -0.000073505 10 1 0.000081972 0.000109916 -0.000268259 11 6 -0.000024766 0.000031390 0.000063195 12 6 -0.000267294 -0.000466810 -0.000139469 13 1 0.000009230 0.000022395 0.000013279 14 1 -0.000013758 -0.000005980 0.000030532 15 1 -0.000030531 -0.000007924 -0.000029830 16 1 -0.000116604 -0.000125347 0.000274806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466827 RMS 0.000173896 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.62471 # 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 1.534937 0.036801 -0.280522 2 1 0 1.745720 -0.026216 -1.335201 3 6 0 0.724628 -1.103349 0.281994 4 6 0 1.962772 1.072642 0.408717 5 1 0 1.198587 -2.045536 0.021794 6 1 0 0.690197 -1.041367 1.364338 7 1 0 2.524194 1.864631 -0.049249 8 1 0 1.765492 1.174842 1.460288 9 6 0 -1.534935 0.036858 0.280522 10 1 0 -1.745721 -0.026151 1.335201 11 6 0 -0.724669 -1.103322 -0.281995 12 6 0 -1.962733 1.072715 -0.408716 13 1 0 -1.198663 -2.045492 -0.021795 14 1 0 -0.690235 -1.041340 -1.364339 15 1 0 -2.524125 1.864724 0.049250 16 1 0 -1.765449 1.174908 -1.460287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507636 2.195032 0.000000 4 C 1.315698 2.072644 2.506791 0.000000 5 H 2.130881 2.493681 1.086305 3.233686 0.000000 6 H 2.140466 3.071184 1.084664 2.646072 1.751925 7 H 2.091191 2.415573 3.486698 1.073393 4.129369 8 H 2.092538 3.042645 2.768019 1.074787 3.572322 9 C 3.120719 3.657491 2.530948 3.650102 3.446077 10 H 3.657491 4.395590 2.893479 3.977266 3.804195 11 C 2.530948 2.893480 1.555167 3.526222 2.163092 12 C 3.650102 3.977267 3.526222 4.009712 4.461253 13 H 3.446077 3.804195 2.163092 4.461252 2.397646 14 H 2.699711 2.639168 2.171657 3.827675 2.549004 15 H 4.463859 4.870723 4.406589 4.570433 5.399025 16 H 3.685062 3.713039 3.798221 4.171723 4.620967 6 7 8 9 10 6 H 0.000000 7 H 3.715723 0.000000 8 H 2.465167 1.824867 0.000000 9 C 2.699711 4.463859 3.685061 0.000000 10 H 2.639168 4.870722 3.713038 1.077380 0.000000 11 C 2.171657 4.406589 3.798221 1.507636 2.195032 12 C 3.827676 4.570433 4.171722 1.315698 2.072643 13 H 2.549004 5.399025 4.620967 2.130881 2.493681 14 H 3.057985 4.528431 4.349779 2.140466 3.071184 15 H 4.528431 5.049281 4.568127 2.091191 2.415573 16 H 4.349779 4.568127 4.582282 2.092538 3.042645 11 12 13 14 15 11 C 0.000000 12 C 2.506791 0.000000 13 H 1.086305 3.233686 0.000000 14 H 1.084664 2.646072 1.751925 0.000000 15 H 3.486698 1.073393 4.129369 3.715723 0.000000 16 H 2.768019 1.074787 3.572322 2.465167 1.824867 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): 5.3060467 2.4044514 1.8753111 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.0094132200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691255889 A.U. after 10 cycles Convg = 0.2369D-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=4652396. 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. 21 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= 8.12D-15 1.50D-08. Inverted reduced A of dimension 312 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 0.000108894 0.000437071 0.000077444 2 1 -0.000076653 0.000105949 0.000286224 3 6 0.000025104 0.000022984 -0.000061694 4 6 0.000226007 -0.000456686 0.000125951 5 1 -0.000011217 0.000025468 -0.000011871 6 1 0.000013995 -0.000006036 -0.000034711 7 1 0.000026577 -0.000007774 0.000031623 8 1 0.000106708 -0.000120982 -0.000293434 9 6 -0.000108877 0.000437069 -0.000077443 10 1 0.000076656 0.000105944 -0.000286218 11 6 -0.000025104 0.000022984 0.000061694 12 6 -0.000226025 -0.000456673 -0.000125953 13 1 0.000011218 0.000025468 0.000011872 14 1 -0.000013996 -0.000006035 0.000034711 15 1 -0.000026577 -0.000007774 -0.000031623 16 1 -0.000106711 -0.000120977 0.000293429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456686 RMS 0.000171345 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 11.93879 # 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 1.531934 0.044308 -0.280711 2 1 0 1.719835 -0.000704 -1.340637 3 6 0 0.725846 -1.100694 0.278067 4 6 0 1.983800 1.063115 0.418530 5 1 0 1.200163 -2.040413 0.009313 6 1 0 0.697335 -1.045845 1.361021 7 1 0 2.542480 1.858730 -0.036463 8 1 0 1.810144 1.147032 1.475916 9 6 0 -1.531932 0.044365 0.280711 10 1 0 -1.719834 -0.000641 1.340637 11 6 0 -0.725887 -1.100667 -0.278067 12 6 0 -1.983761 1.063188 -0.418529 13 1 0 -1.200239 -2.040369 -0.009315 14 1 0 -0.697374 -1.045819 -1.361022 15 1 0 -2.542411 1.858824 0.036464 16 1 0 -1.810102 1.147100 -1.475916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507660 2.195038 0.000000 4 C 1.315708 2.072693 2.506840 0.000000 5 H 2.130786 2.500568 1.086406 3.226985 0.000000 6 H 2.140158 3.071935 1.084718 2.644049 1.751889 7 H 2.091169 2.415597 3.486729 1.073380 4.123982 8 H 2.092640 3.042766 2.768180 1.074833 3.561294 9 C 3.114879 3.633839 2.531547 3.662952 3.447361 10 H 3.633839 4.361256 2.884532 3.962167 3.802562 11 C 2.531547 2.884532 1.554610 3.536891 2.162263 12 C 3.662953 3.962167 3.536892 4.054899 4.466852 13 H 3.447361 3.802562 2.162263 4.466852 2.400474 14 H 2.706521 2.633548 2.171446 3.847479 2.543164 15 H 4.471393 4.849845 4.415725 4.611477 5.404781 16 H 3.716701 3.714324 3.815765 4.241423 4.629022 6 7 8 9 10 6 H 0.000000 7 H 3.714038 0.000000 8 H 2.461759 1.824862 0.000000 9 C 2.706521 4.471393 3.716700 0.000000 10 H 2.633548 4.849844 3.714324 1.077393 0.000000 11 C 2.171446 4.415724 3.815765 1.507660 2.195038 12 C 3.847479 4.611477 4.241423 1.315708 2.072693 13 H 2.543164 5.404780 4.629022 2.130786 2.500568 14 H 3.058550 4.548352 4.375438 2.140158 3.071935 15 H 4.548353 5.085414 4.639332 2.091169 2.415597 16 H 4.375438 4.639333 4.671134 2.092640 3.042766 11 12 13 14 15 11 C 0.000000 12 C 2.506840 0.000000 13 H 1.086406 3.226985 0.000000 14 H 1.084718 2.644049 1.751889 0.000000 15 H 3.486729 1.073380 4.123982 3.714038 0.000000 16 H 2.768180 1.074833 3.561293 2.461759 1.824862 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): 5.3466257 2.3771544 1.8648637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.8417850249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691333341 A.U. after 10 cycles Convg = 0.2416D-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=4652396. 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. 21 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= 7.83D-15 1.53D-08. Inverted reduced A of dimension 312 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 0.000115102 0.000429070 0.000082083 2 1 -0.000069564 0.000100226 0.000300220 3 6 0.000024649 0.000016871 -0.000058475 4 6 0.000189086 -0.000445537 0.000110545 5 1 -0.000012718 0.000027768 -0.000010131 6 1 0.000013747 -0.000005684 -0.000037618 7 1 0.000023383 -0.000007891 0.000032601 8 1 0.000095656 -0.000114829 -0.000308016 9 6 -0.000115085 0.000429070 -0.000082083 10 1 0.000069567 0.000100222 -0.000300217 11 6 -0.000024649 0.000016872 0.000058475 12 6 -0.000189103 -0.000445527 -0.000110546 13 1 0.000012719 0.000027767 0.000010132 14 1 -0.000013748 -0.000005683 0.000037617 15 1 -0.000023383 -0.000007890 -0.000032601 16 1 -0.000095660 -0.000114825 0.000308013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445537 RMS 0.000168503 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 = 0.31457 NET REACTION COORDINATE UP TO THIS POINT = 12.25336 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528761 0.052090 -0.280550 2 1 0 1.693648 0.025760 -1.344930 3 6 0 0.727067 -1.098050 0.274081 4 6 0 2.004620 1.053340 0.428108 5 1 0 1.201767 -2.035097 -0.003568 6 1 0 0.704560 -1.050713 1.357581 7 1 0 2.560436 1.852801 -0.023611 8 1 0 1.854688 1.118281 1.490490 9 6 0 -1.528759 0.052147 0.280550 10 1 0 -1.693647 0.025822 1.344930 11 6 0 -0.727107 -1.098023 -0.274082 12 6 0 -2.004581 1.053415 -0.428107 13 1 0 -1.201842 -2.035053 0.003566 14 1 0 -0.704599 -1.050686 -1.357582 15 1 0 -2.560368 1.852895 0.023612 16 1 0 -1.854647 1.118351 -1.490489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 C 1.315728 2.072748 2.506860 0.000000 5 H 2.130727 2.507655 1.086502 3.220150 0.000000 6 H 2.139849 3.072564 1.084767 2.642180 1.751843 7 H 2.091155 2.415633 3.486744 1.073368 4.118511 8 H 2.092743 3.042883 2.768267 1.074873 3.549973 9 C 3.108579 3.609264 2.532142 3.675450 3.448635 10 H 3.609264 4.325403 2.875701 3.946332 3.801217 11 C 2.532142 2.875701 1.554061 3.547361 2.161444 12 C 3.675450 3.946332 3.547361 4.099610 4.472114 13 H 3.448635 3.801217 2.161444 4.472114 2.403619 14 H 2.713671 2.628780 2.171229 3.867232 2.537055 15 H 4.478436 4.827834 4.424708 4.652099 5.410257 16 H 3.748108 3.715554 3.832934 4.310358 4.636468 6 7 8 9 10 6 H 0.000000 7 H 3.712459 0.000000 8 H 2.458657 1.824856 0.000000 9 C 2.713671 4.478436 3.748108 0.000000 10 H 2.628780 4.827834 3.715553 1.077397 0.000000 11 C 2.171229 4.424708 3.832934 1.507697 2.195091 12 C 3.867232 4.652099 4.310358 1.315728 2.072748 13 H 2.537055 5.410257 4.636468 2.130727 2.507655 14 H 3.059058 4.568388 4.400668 2.139849 3.072564 15 H 4.568388 5.121022 4.710001 2.091155 2.415633 16 H 4.400668 4.710001 4.758718 2.092743 3.042883 11 12 13 14 15 11 C 0.000000 12 C 2.506860 0.000000 13 H 1.086502 3.220150 0.000000 14 H 1.084767 2.642180 1.751843 0.000000 15 H 3.486744 1.073368 4.118511 3.712459 0.000000 16 H 2.768267 1.074873 3.549973 2.458657 1.824856 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): 5.3893298 2.3506881 1.8545183 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.6820045769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691405165 A.U. after 10 cycles Convg = 0.2492D-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=4652396. 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 1.88D-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. 21 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= 7.49D-15 1.57D-08. Inverted reduced A of dimension 312 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 0.000123294 0.000419563 0.000087235 2 1 -0.000061106 0.000093233 0.000312181 3 6 0.000023564 0.000011988 -0.000053795 4 6 0.000152482 -0.000433709 0.000092977 5 1 -0.000013863 0.000029422 -0.000008085 6 1 0.000013114 -0.000005024 -0.000039594 7 1 0.000020591 -0.000008077 0.000032889 8 1 0.000083531 -0.000107401 -0.000320672 9 6 -0.000123277 0.000419565 -0.000087235 10 1 0.000061109 0.000093230 -0.000312178 11 6 -0.000023564 0.000011988 0.000053795 12 6 -0.000152499 -0.000433701 -0.000092978 13 1 0.000013864 0.000029422 0.000008086 14 1 -0.000013114 -0.000005024 0.000039594 15 1 -0.000020591 -0.000008076 -0.000032889 16 1 -0.000083534 -0.000107398 0.000320670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433709 RMS 0.000165595 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 12.56760 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525505 0.060081 -0.280013 2 1 0 1.667389 0.052946 -1.347998 3 6 0 0.728267 -1.095377 0.270105 4 6 0 2.025261 1.043342 0.437377 5 1 0 1.203357 -2.029589 -0.016638 6 1 0 0.711755 -1.055815 1.354069 7 1 0 2.578182 1.846781 -0.010794 8 1 0 1.899011 1.088775 1.503875 9 6 0 -1.525503 0.060138 0.280013 10 1 0 -1.667386 0.053007 1.347998 11 6 0 -0.728308 -1.095350 -0.270106 12 6 0 -2.025222 1.043418 -0.437376 13 1 0 -1.203433 -2.029545 0.016637 14 1 0 -0.711794 -1.055788 -1.354070 15 1 0 -2.578114 1.846876 0.010795 16 1 0 -1.898971 1.088847 -1.503875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507747 2.195189 0.000000 4 C 1.315753 2.072805 2.506849 0.000000 5 H 2.130697 2.514915 1.086593 3.213186 0.000000 6 H 2.139541 3.073069 1.084811 2.640471 1.751784 7 H 2.091149 2.415678 3.486744 1.073356 4.112958 8 H 2.092839 3.042987 2.768276 1.074906 3.538374 9 C 3.101979 3.583996 2.532744 3.687733 3.449875 10 H 3.583996 4.288253 2.867018 3.930094 3.800080 11 C 2.532744 2.867018 1.553524 3.557622 2.160643 12 C 3.687733 3.930094 3.557622 4.143863 4.477066 13 H 3.449875 3.800080 2.160643 4.477066 2.407020 14 H 2.721079 2.624850 2.171011 3.886785 2.530774 15 H 4.485186 4.805080 4.433537 4.692408 5.415465 16 H 3.779316 3.717029 3.849703 4.378369 4.643378 6 7 8 9 10 6 H 0.000000 7 H 3.710992 0.000000 8 H 2.455868 1.824848 0.000000 9 C 2.721079 4.485186 3.779316 0.000000 10 H 2.624850 4.805080 3.717029 1.077392 0.000000 11 C 2.171011 4.433537 3.849703 1.507747 2.195189 12 C 3.886785 4.692408 4.378369 1.315753 2.072805 13 H 2.530774 5.415465 4.643378 2.130697 2.514915 14 H 3.059495 4.588381 4.425303 2.139541 3.073069 15 H 4.588381 5.156341 4.780026 2.091149 2.415678 16 H 4.425303 4.780026 4.844711 2.092839 3.042987 11 12 13 14 15 11 C 0.000000 12 C 2.506849 0.000000 13 H 1.086593 3.213186 0.000000 14 H 1.084811 2.640471 1.751784 0.000000 15 H 3.486744 1.073356 4.112958 3.710992 0.000000 16 H 2.768276 1.074906 3.538374 2.455868 1.824848 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): 5.4343353 2.3249477 1.8442197 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.5290019692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691470603 A.U. after 10 cycles Convg = 0.2500D-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=4652396. 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. 21 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= 7.15D-15 1.58D-08. Inverted reduced A of dimension 312 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 0.000132051 0.000405835 0.000091739 2 1 -0.000051291 0.000084652 0.000319928 3 6 0.000021878 0.000007907 -0.000047748 4 6 0.000115155 -0.000418088 0.000073622 5 1 -0.000014589 0.000030289 -0.000005802 6 1 0.000012110 -0.000004116 -0.000040506 7 1 0.000017962 -0.000008207 0.000032386 8 1 0.000070147 -0.000098278 -0.000329129 9 6 -0.000132036 0.000405838 -0.000091738 10 1 0.000051294 0.000084650 -0.000319926 11 6 -0.000021878 0.000007908 0.000047748 12 6 -0.000115171 -0.000418082 -0.000073623 13 1 0.000014590 0.000030288 0.000005802 14 1 -0.000012110 -0.000004115 0.000040506 15 1 -0.000017962 -0.000008206 -0.000032386 16 1 -0.000070151 -0.000098275 0.000329128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418088 RMS 0.000161544 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.88179 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522237 0.068245 -0.279082 2 1 0 1.641187 0.080725 -1.349802 3 6 0 0.729431 -1.092633 0.266185 4 6 0 2.045811 1.033113 0.446310 5 1 0 1.204909 -2.023876 -0.029748 6 1 0 0.718838 -1.061031 1.350524 7 1 0 2.595881 1.840596 0.001942 8 1 0 1.943146 1.058597 1.516026 9 6 0 -1.522234 0.068301 0.279082 10 1 0 -1.641184 0.080785 1.349802 11 6 0 -0.729471 -1.092606 -0.266186 12 6 0 -2.045773 1.033189 -0.446309 13 1 0 -1.204984 -2.023832 0.029747 14 1 0 -0.718877 -1.061004 -1.350525 15 1 0 -2.595813 1.840692 -0.001941 16 1 0 -1.943106 1.058670 -1.516026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195332 0.000000 4 C 1.315786 2.072868 2.506811 0.000000 5 H 2.130689 2.522345 1.086679 3.206078 0.000000 6 H 2.139236 3.073450 1.084851 2.638921 1.751710 7 H 2.091152 2.415740 3.486732 1.073344 4.107305 8 H 2.092934 3.043088 2.768212 1.074934 3.526479 9 C 3.095214 3.558181 2.533363 3.699970 3.451072 10 H 3.558181 4.249921 2.858488 3.913715 3.799080 11 C 2.533363 2.858488 1.553002 3.567706 2.159860 12 C 3.699970 3.913715 3.567706 4.187819 4.481753 13 H 3.451072 3.799080 2.159860 4.481753 2.410628 14 H 2.728696 2.621726 2.170794 3.906078 2.524387 15 H 4.491849 4.781882 4.442245 4.732631 5.420439 16 H 3.810456 3.719028 3.866114 4.445546 4.649851 6 7 8 9 10 6 H 0.000000 7 H 3.709637 0.000000 8 H 2.453394 1.824839 0.000000 9 C 2.728696 4.491849 3.810456 0.000000 10 H 2.621726 4.781882 3.719028 1.077380 0.000000 11 C 2.170794 4.442245 3.866114 1.507812 2.195332 12 C 3.906078 4.732631 4.445546 1.315786 2.072868 13 H 2.524387 5.420439 4.649851 2.130689 2.522345 14 H 3.059851 4.608261 4.449291 2.139236 3.073450 15 H 4.608262 5.191696 4.849541 2.091152 2.415740 16 H 4.449291 4.849541 4.929127 2.092934 3.043088 11 12 13 14 15 11 C 0.000000 12 C 2.506811 0.000000 13 H 1.086679 3.206078 0.000000 14 H 1.084851 2.638921 1.751710 0.000000 15 H 3.486732 1.073344 4.107305 3.709637 0.000000 16 H 2.768212 1.074934 3.526479 2.453394 1.824839 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): 5.4819306 2.2997558 1.8338860 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.3809677075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691528799 A.U. after 10 cycles Convg = 0.2468D-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=4652396. 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= 6.81D-15 1.57D-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 0.000142546 0.000389664 0.000095800 2 1 -0.000040351 0.000074909 0.000325662 3 6 0.000019666 0.000003962 -0.000040320 4 6 0.000074107 -0.000399927 0.000051899 5 1 -0.000015016 0.000030483 -0.000003244 6 1 0.000010786 -0.000002991 -0.000040623 7 1 0.000015293 -0.000008177 0.000031160 8 1 0.000055565 -0.000087928 -0.000335828 9 6 -0.000142531 0.000389668 -0.000095800 10 1 0.000040354 0.000074908 -0.000325661 11 6 -0.000019667 0.000003963 0.000040320 12 6 -0.000074122 -0.000399923 -0.000051899 13 1 0.000015017 0.000030483 0.000003244 14 1 -0.000010786 -0.000002991 0.000040623 15 1 -0.000015293 -0.000008176 -0.000031160 16 1 -0.000055568 -0.000087926 0.000335827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399927 RMS 0.000157135 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 13.19594 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519039 0.076537 -0.277741 2 1 0 1.615223 0.108934 -1.350310 3 6 0 0.730541 -1.089774 0.262375 4 6 0 2.066348 1.022652 0.454869 5 1 0 1.206395 -2.017953 -0.042729 6 1 0 0.725714 -1.066224 1.346995 7 1 0 2.613695 1.834170 0.014534 8 1 0 1.987075 1.027860 1.526887 9 6 0 -1.519036 0.076593 0.277741 10 1 0 -1.615219 0.108993 1.350310 11 6 0 -0.730581 -1.089746 -0.262376 12 6 0 -2.066311 1.022729 -0.454869 13 1 0 -1.206469 -2.017909 0.042728 14 1 0 -0.725754 -1.066196 -1.346996 15 1 0 -2.613627 1.834267 -0.014533 16 1 0 -1.987037 1.027934 -1.526887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195521 0.000000 4 C 1.315826 2.072937 2.506746 0.000000 5 H 2.130697 2.529932 1.086758 3.198813 0.000000 6 H 2.138933 3.073707 1.084887 2.637535 1.751621 7 H 2.091165 2.415820 3.486709 1.073334 4.101540 8 H 2.093026 3.043183 2.768075 1.074958 3.514276 9 C 3.088440 3.532021 2.534017 3.712329 3.452217 10 H 3.532021 4.210594 2.850128 3.897502 3.798152 11 C 2.534017 2.850128 1.552495 3.577636 2.159094 12 C 3.712329 3.897502 3.577636 4.231607 4.486224 13 H 3.452217 3.798152 2.159094 4.486224 2.414377 14 H 2.736465 2.619372 2.170582 3.925027 2.517966 15 H 4.498646 4.758597 4.450859 4.772968 5.425215 16 H 3.841626 3.721830 3.882187 4.511908 4.655981 6 7 8 9 10 6 H 0.000000 7 H 3.708397 0.000000 8 H 2.451240 1.824829 0.000000 9 C 2.736465 4.498646 3.841626 0.000000 10 H 2.619372 4.758597 3.721830 1.077360 0.000000 11 C 2.170582 4.450859 3.882187 1.507891 2.195521 12 C 3.925027 4.772968 4.511908 1.315826 2.072937 13 H 2.517966 5.425215 4.655981 2.130697 2.529932 14 H 3.060122 4.627937 4.472551 2.138933 3.073707 15 H 4.627937 5.227403 4.918610 2.091165 2.415820 16 H 4.472551 4.918610 5.011896 2.093026 3.043183 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 1.086758 3.198813 0.000000 14 H 1.084887 2.637535 1.751621 0.000000 15 H 3.486709 1.073334 4.101540 3.708397 0.000000 16 H 2.768075 1.074958 3.514276 2.451240 1.824829 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): 5.5323996 2.2749558 1.8234434 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.2363087448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691578585 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=4652396. 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= 6.48D-15 1.56D-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 0.000154380 0.000370089 0.000099015 2 1 -0.000028349 0.000063986 0.000328278 3 6 0.000016932 -0.000000144 -0.000031472 4 6 0.000028100 -0.000377945 0.000027685 5 1 -0.000015084 0.000029852 -0.000000461 6 1 0.000009140 -0.000001702 -0.000039802 7 1 0.000012434 -0.000007867 0.000029063 8 1 0.000039725 -0.000076272 -0.000339676 9 6 -0.000154365 0.000370094 -0.000099015 10 1 0.000028351 0.000063984 -0.000328277 11 6 -0.000016932 -0.000000144 0.000031472 12 6 -0.000028114 -0.000377943 -0.000027686 13 1 0.000015085 0.000029852 0.000000461 14 1 -0.000009140 -0.000001702 0.000039802 15 1 -0.000012434 -0.000007867 -0.000029063 16 1 -0.000039728 -0.000076271 0.000339676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377945 RMS 0.000152147 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 13.51016 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516012 0.084907 -0.275977 2 1 0 1.589704 0.137390 -1.349503 3 6 0 0.731577 -1.086742 0.258741 4 6 0 2.086969 1.011952 0.463019 5 1 0 1.207784 -2.011816 -0.055374 6 1 0 0.732267 -1.071230 1.343547 7 1 0 2.631821 1.827405 0.026904 8 1 0 2.030793 0.996689 1.536418 9 6 0 -1.516009 0.084963 0.275977 10 1 0 -1.589699 0.137448 1.349503 11 6 0 -0.731617 -1.086715 -0.258741 12 6 0 -2.086932 1.012029 -0.463018 13 1 0 -1.207859 -2.011771 0.055373 14 1 0 -0.732307 -1.071202 -1.343548 15 1 0 -2.631753 1.827502 -0.026903 16 1 0 -2.030756 0.996765 -1.536417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.507986 2.195752 0.000000 4 C 1.315873 2.073010 2.506658 0.000000 5 H 2.130708 2.537659 1.086831 3.191374 0.000000 6 H 2.138637 3.073838 1.084918 2.636322 1.751514 7 H 2.091188 2.415917 3.486679 1.073323 4.095640 8 H 2.093113 3.043270 2.767870 1.074976 3.501749 9 C 3.081850 3.505765 2.534725 3.725016 3.453306 10 H 3.505765 4.170520 2.841958 3.881817 3.797226 11 C 2.534725 2.841958 1.552007 3.587446 2.158343 12 C 3.725016 3.881817 3.587446 4.275395 4.490542 13 H 3.453306 3.797226 2.158343 4.490542 2.418180 14 H 2.744309 2.617721 2.170375 3.943543 2.511593 15 H 4.505844 4.735657 4.459417 4.813677 5.429845 16 H 3.872952 3.725747 3.897958 4.577515 4.661887 6 7 8 9 10 6 H 0.000000 7 H 3.707282 0.000000 8 H 2.449419 1.824817 0.000000 9 C 2.744309 4.505844 3.872952 0.000000 10 H 2.617721 4.735657 3.725747 1.077331 0.000000 11 C 2.170375 4.459417 3.897958 1.507986 2.195752 12 C 3.943543 4.813677 4.577515 1.315873 2.073010 13 H 2.511593 5.429845 4.661887 2.130708 2.537659 14 H 3.060304 4.647301 4.495008 2.138637 3.073838 15 H 4.647302 5.263849 4.987340 2.091188 2.415917 16 H 4.495008 4.987340 5.092985 2.093113 3.043270 11 12 13 14 15 11 C 0.000000 12 C 2.506658 0.000000 13 H 1.086831 3.191374 0.000000 14 H 1.084918 2.636322 1.751514 0.000000 15 H 3.486679 1.073323 4.095640 3.707282 0.000000 16 H 2.767870 1.074976 3.501749 2.449419 1.824817 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): 5.5860943 2.2503590 1.8128028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.0930377814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691618605 A.U. after 10 cycles Convg = 0.2640D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167307 0.000347111 0.000101184 2 1 -0.000015432 0.000052056 0.000327205 3 6 0.000013744 -0.000004773 -0.000021402 4 6 -0.000024258 -0.000351721 0.000000902 5 1 -0.000014711 0.000028224 0.000002423 6 1 0.000007200 -0.000000340 -0.000037890 7 1 0.000009239 -0.000007137 0.000025969 8 1 0.000022650 -0.000063423 -0.000340158 9 6 -0.000167294 0.000347116 -0.000101184 10 1 0.000015434 0.000052056 -0.000327204 11 6 -0.000013744 -0.000004773 0.000021402 12 6 0.000024245 -0.000351721 -0.000000903 13 1 0.000014712 0.000028223 -0.000002423 14 1 -0.000007200 -0.000000340 0.000037890 15 1 -0.000009239 -0.000007136 -0.000025969 16 1 -0.000022652 -0.000063422 0.000340158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351721 RMS 0.000146807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.82453 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513293 0.093283 -0.273775 2 1 0 1.564928 0.165836 -1.347381 3 6 0 0.732509 -1.083464 0.255378 4 6 0 2.107801 1.001006 0.470709 5 1 0 1.209040 -2.005465 -0.067392 6 1 0 0.738328 -1.075819 1.340279 7 1 0 2.650524 1.820167 0.038934 8 1 0 2.074277 0.965261 1.544579 9 6 0 -1.513290 0.093339 0.273775 10 1 0 -1.564922 0.165894 1.347381 11 6 0 -0.732549 -1.083436 -0.255378 12 6 0 -2.107764 1.001085 -0.470708 13 1 0 -1.209114 -2.005420 0.067391 14 1 0 -0.738367 -1.075791 -1.340280 15 1 0 -2.650457 1.820265 -0.038932 16 1 0 -2.074241 0.965339 -1.544579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.508098 2.196021 0.000000 4 C 1.315924 2.073082 2.506553 0.000000 5 H 2.130706 2.545502 1.086899 3.183739 0.000000 6 H 2.138351 3.073841 1.084944 2.635302 1.751385 7 H 2.091221 2.416029 3.486645 1.073313 4.089577 8 H 2.093194 3.043345 2.767607 1.074988 3.488882 9 C 3.075714 3.479775 2.535511 3.738307 3.454338 10 H 3.479775 4.130098 2.834000 3.867152 3.796215 11 C 2.535511 2.834000 1.551538 3.597178 2.157601 12 C 3.738307 3.867152 3.597178 4.319404 4.494796 13 H 3.454338 3.796215 2.157601 4.494796 2.421907 14 H 2.752116 2.616651 2.170175 3.961495 2.505381 15 H 4.513804 4.713665 4.467965 4.855093 5.434402 16 H 3.904590 3.731172 3.913474 4.642427 4.667728 6 7 8 9 10 6 H 0.000000 7 H 3.706309 0.000000 8 H 2.447959 1.824800 0.000000 9 C 2.752116 4.513804 3.904590 0.000000 10 H 2.616651 4.713665 3.731172 1.077293 0.000000 11 C 2.170175 4.467965 3.913474 1.508098 2.196021 12 C 3.961495 4.855093 4.642427 1.315924 2.073082 13 H 2.505381 5.434402 4.667728 2.130706 2.545502 14 H 3.060397 4.666196 4.516555 2.138351 3.073841 15 H 4.666196 5.301552 5.055852 2.091221 2.416029 16 H 4.516555 5.055852 5.172339 2.093194 3.043345 11 12 13 14 15 11 C 0.000000 12 C 2.506553 0.000000 13 H 1.086899 3.183739 0.000000 14 H 1.084944 2.635301 1.751385 0.000000 15 H 3.486645 1.073313 4.089577 3.706309 0.000000 16 H 2.767607 1.074988 3.488882 2.447959 1.824800 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): 5.6434680 2.2257250 1.8018505 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.9485961643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691647363 A.U. after 10 cycles Convg = 0.2814D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180362 0.000320653 0.000102222 2 1 -0.000001904 0.000039448 0.000320793 3 6 0.000010252 -0.000010309 -0.000010620 4 6 -0.000084136 -0.000320601 -0.000028396 5 1 -0.000013723 0.000025288 0.000005136 6 1 0.000005026 0.000000910 -0.000034569 7 1 0.000005520 -0.000005791 0.000021663 8 1 0.000004495 -0.000049600 -0.000335615 9 6 -0.000180349 0.000320659 -0.000102222 10 1 0.000001905 0.000039448 -0.000320793 11 6 -0.000010253 -0.000010309 0.000010620 12 6 0.000084124 -0.000320604 0.000028396 13 1 0.000013724 0.000025288 -0.000005136 14 1 -0.000005026 0.000000910 0.000034569 15 1 -0.000005520 -0.000005790 -0.000021663 16 1 -0.000004497 -0.000049600 0.000335615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335615 RMS 0.000141272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 14.13885 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511092 0.101552 -0.271117 2 1 0 1.541380 0.193855 -1.343969 3 6 0 0.733289 -1.079829 0.252441 4 6 0 2.128998 0.989819 0.477864 5 1 0 1.210105 -1.998920 -0.078312 6 1 0 0.743619 -1.079636 1.337357 7 1 0 2.670170 1.812263 0.050429 8 1 0 2.117423 0.933885 1.551335 9 6 0 -1.511089 0.101607 0.271117 10 1 0 -1.541373 0.193911 1.343970 11 6 0 -0.733329 -1.079801 -0.252442 12 6 0 -2.128961 0.989898 -0.477863 13 1 0 -1.210179 -1.998875 0.078311 14 1 0 -0.743659 -1.079608 -1.337358 15 1 0 -2.670102 1.812362 -0.050428 16 1 0 -2.117389 0.933965 -1.551334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.508227 2.196316 0.000000 4 C 1.315978 2.073145 2.506444 0.000000 5 H 2.130669 2.553408 1.086959 3.175887 0.000000 6 H 2.138085 3.073713 1.084965 2.634511 1.751232 7 H 2.091264 2.416145 3.486618 1.073304 4.083317 8 H 2.093262 3.043396 2.767308 1.074989 3.475676 9 C 3.070439 3.454646 2.536409 3.752585 3.455316 10 H 3.454646 4.090034 2.826293 3.854248 3.795000 11 C 2.536409 2.826293 1.551089 3.606881 2.156858 12 C 3.752585 3.854248 3.606881 4.363901 4.499116 13 H 3.455316 3.795000 2.156858 4.499116 2.425347 14 H 2.759694 2.615942 2.169985 3.978657 2.499505 15 H 4.523048 4.693548 4.476558 4.897656 5.438994 16 H 3.936717 3.738629 3.928783 4.706651 4.673737 6 7 8 9 10 6 H 0.000000 7 H 3.705517 0.000000 8 H 2.446915 1.824772 0.000000 9 C 2.759694 4.523048 3.936717 0.000000 10 H 2.615942 4.693549 3.738629 1.077242 0.000000 11 C 2.169985 4.476558 3.928783 1.508227 2.196316 12 C 3.978657 4.897656 4.706651 1.315978 2.073145 13 H 2.499505 5.438994 4.673737 2.130669 2.553408 14 H 3.060408 4.684345 4.537013 2.138085 3.073713 15 H 4.684345 5.341224 5.124233 2.091264 2.416145 16 H 4.537013 5.124233 5.249779 2.093262 3.043396 11 12 13 14 15 11 C 0.000000 12 C 2.506444 0.000000 13 H 1.086959 3.175887 0.000000 14 H 1.084965 2.634511 1.751232 0.000000 15 H 3.486618 1.073304 4.083317 3.705517 0.000000 16 H 2.767308 1.074989 3.475676 2.446915 1.824772 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): 5.7050864 2.2007446 1.7904390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.7995603737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691663311 A.U. after 10 cycles Convg = 0.2977D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 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 0.000191115 0.000290478 0.000102119 2 1 0.000011556 0.000026802 0.000305681 3 6 0.000006800 -0.000017279 -0.000000290 4 6 -0.000152326 -0.000283423 -0.000059789 5 1 -0.000011819 0.000020567 0.000007131 6 1 0.000002761 0.000001694 -0.000029321 7 1 0.000000966 -0.000003585 0.000015849 8 1 -0.000014267 -0.000035256 -0.000322565 9 6 -0.000191104 0.000290485 -0.000102119 10 1 -0.000011554 0.000026803 -0.000305680 11 6 -0.000006801 -0.000017279 0.000000290 12 6 0.000152315 -0.000283428 0.000059789 13 1 0.000011820 0.000020567 -0.000007131 14 1 -0.000002761 0.000001694 0.000029321 15 1 -0.000000966 -0.000003585 -0.000015849 16 1 0.000014266 -0.000035256 0.000322565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322565 RMS 0.000135449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510604 0.101848 -0.270948 2 1 0 1.540239 0.195023 -1.343347 3 6 0 0.733356 -1.080048 0.252236 4 6 0 2.128494 0.989742 0.477861 5 1 0 1.210267 -1.998843 -0.079077 6 1 0 0.743988 -1.080346 1.337113 7 1 0 2.669109 1.812690 0.050729 8 1 0 2.117525 0.932921 1.550879 9 6 0 -1.510600 0.101904 0.270948 10 1 0 -1.540232 0.195079 1.343348 11 6 0 -0.733396 -1.080020 -0.252237 12 6 0 -2.128457 0.989821 -0.477860 13 1 0 -1.210341 -1.998798 0.079076 14 1 0 -0.744028 -1.080317 -1.337113 15 1 0 -2.669044 1.812792 -0.050726 16 1 0 -2.117490 0.933000 -1.550876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508215 2.196076 0.000000 4 C 1.315621 2.072298 2.506261 0.000000 5 H 2.130709 2.553489 1.086921 3.175683 0.000000 6 H 2.138023 3.073344 1.084929 2.634470 1.751184 7 H 2.091074 2.415500 3.486499 1.073289 4.083240 8 H 2.092388 3.042087 2.766666 1.074578 3.474926 9 C 3.069417 3.452859 2.536276 3.751543 3.455253 10 H 3.452860 4.087497 2.825894 3.852286 3.794974 11 C 2.536276 2.825893 1.551081 3.606573 2.156860 12 C 3.751542 3.852285 3.606573 4.362916 4.498691 13 H 3.455253 3.794974 2.156860 4.498691 2.425769 14 H 2.759998 2.616182 2.169953 3.978776 2.499123 15 H 4.521646 4.691067 4.476230 4.896242 5.438604 16 H 3.936000 3.737200 3.928218 4.706099 4.672886 6 7 8 9 10 6 H 0.000000 7 H 3.705473 0.000000 8 H 2.446537 1.824469 0.000000 9 C 2.759998 4.521643 3.936001 0.000000 10 H 2.616182 4.691064 3.737200 1.076848 0.000000 11 C 2.169953 4.476226 3.928219 1.508215 2.196077 12 C 3.978776 4.896240 4.706101 1.315620 2.072299 13 H 2.499123 5.438601 4.672887 2.130709 2.553490 14 H 3.060339 4.684560 4.536751 2.138023 3.073345 15 H 4.684563 5.339118 5.123530 2.091077 2.415503 16 H 4.536750 5.123527 5.249403 2.092386 3.042085 11 12 13 14 15 11 C 0.000000 12 C 2.506261 0.000000 13 H 1.086921 3.175682 0.000000 14 H 1.084929 2.634470 1.751184 0.000000 15 H 3.486503 1.073294 4.083244 3.705477 0.000000 16 H 2.766665 1.074575 3.474925 2.446537 1.824470 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): 5.7052303 2.2018217 1.7909851 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.8297662062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691664270 A.U. after 8 cycles Convg = 0.2406D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 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 -0.000004034 0.000016757 0.000005914 2 1 -0.000004129 0.000004988 0.000001128 3 6 0.000001555 0.000007674 -0.000005685 4 6 0.000043331 -0.000023000 0.000014227 5 1 0.000000100 0.000001288 -0.000001773 6 1 0.000000887 -0.000000598 -0.000000660 7 1 0.000003340 -0.000001491 0.000002078 8 1 0.000007520 -0.000005615 0.000000503 9 6 0.000004044 0.000016780 -0.000005048 10 1 0.000004144 0.000004934 -0.000001859 11 6 -0.000001555 0.000007608 0.000005798 12 6 -0.000045066 -0.000020275 -0.000010566 13 1 -0.000000084 0.000001330 0.000001757 14 1 -0.000000883 -0.000000611 0.000000542 15 1 -0.000001650 -0.000004064 -0.000003377 16 1 -0.000007521 -0.000005705 -0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045066 RMS 0.000011494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000800308 Magnitude of analytic gradient = 0.0000796309 Magnitude of difference = 0.0000019985 Angle between gradients (degrees)= 1.4054 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31489 NET REACTION COORDINATE UP TO THIS POINT = 14.45374 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000811 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 Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00465 0.62855 4 -0.00964 0.94278 5 -0.01550 1.25699 6 -0.02165 1.57117 7 -0.02766 1.88534 8 -0.03323 2.19945 9 -0.03821 2.51346 10 -0.04254 2.82736 11 -0.04628 3.14125 12 -0.04954 3.45526 13 -0.05239 3.76941 14 -0.05490 4.08364 15 -0.05712 4.39790 16 -0.05907 4.71218 17 -0.06079 5.02646 18 -0.06230 5.34075 19 -0.06363 5.65504 20 -0.06480 5.96932 21 -0.06583 6.28361 22 -0.06674 6.59789 23 -0.06753 6.91220 24 -0.06823 7.22651 25 -0.06883 7.54083 26 -0.06936 7.85512 27 -0.06980 8.16943 28 -0.07018 8.48368 29 -0.07050 8.79793 30 -0.07077 9.11213 31 -0.07098 9.42625 32 -0.07117 9.74029 33 -0.07132 10.05425 34 -0.07145 10.36818 35 -0.07156 10.68229 36 -0.07167 10.99644 37 -0.07176 11.31059 38 -0.07185 11.62471 39 -0.07193 11.93879 40 -0.07201 12.25336 41 -0.07208 12.56760 42 -0.07215 12.88179 43 -0.07221 13.19594 44 -0.07226 13.51016 45 -0.07230 13.82453 46 -0.07233 14.13885 47 -0.07234 14.45374 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510604 0.101848 -0.270948 2 1 0 1.540239 0.195023 -1.343347 3 6 0 0.733356 -1.080048 0.252236 4 6 0 2.128494 0.989742 0.477861 5 1 0 1.210267 -1.998843 -0.079077 6 1 0 0.743988 -1.080346 1.337113 7 1 0 2.669109 1.812690 0.050729 8 1 0 2.117525 0.932921 1.550879 9 6 0 -1.510600 0.101904 0.270948 10 1 0 -1.540232 0.195079 1.343348 11 6 0 -0.733396 -1.080020 -0.252237 12 6 0 -2.128457 0.989821 -0.477860 13 1 0 -1.210341 -1.998798 0.079076 14 1 0 -0.744028 -1.080317 -1.337113 15 1 0 -2.669044 1.812792 -0.050726 16 1 0 -2.117490 0.933000 -1.550876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508215 2.196076 0.000000 4 C 1.315621 2.072298 2.506261 0.000000 5 H 2.130709 2.553489 1.086921 3.175683 0.000000 6 H 2.138023 3.073344 1.084929 2.634470 1.751184 7 H 2.091074 2.415500 3.486499 1.073289 4.083240 8 H 2.092388 3.042087 2.766666 1.074578 3.474926 9 C 3.069417 3.452859 2.536276 3.751543 3.455253 10 H 3.452860 4.087497 2.825894 3.852286 3.794974 11 C 2.536276 2.825893 1.551081 3.606573 2.156860 12 C 3.751542 3.852285 3.606573 4.362916 4.498691 13 H 3.455253 3.794974 2.156860 4.498691 2.425769 14 H 2.759998 2.616182 2.169953 3.978776 2.499123 15 H 4.521646 4.691067 4.476230 4.896242 5.438604 16 H 3.936000 3.737200 3.928218 4.706099 4.672886 6 7 8 9 10 6 H 0.000000 7 H 3.705473 0.000000 8 H 2.446537 1.824469 0.000000 9 C 2.759998 4.521643 3.936001 0.000000 10 H 2.616182 4.691064 3.737200 1.076848 0.000000 11 C 2.169953 4.476226 3.928219 1.508215 2.196077 12 C 3.978776 4.896240 4.706101 1.315620 2.072299 13 H 2.499123 5.438601 4.672887 2.130709 2.553490 14 H 3.060339 4.684560 4.536751 2.138023 3.073345 15 H 4.684563 5.339118 5.123530 2.091077 2.415503 16 H 4.536750 5.123527 5.249403 2.092386 3.042085 11 12 13 14 15 11 C 0.000000 12 C 2.506261 0.000000 13 H 1.086921 3.175682 0.000000 14 H 1.084929 2.634470 1.751184 0.000000 15 H 3.486503 1.073294 4.083244 3.705477 0.000000 16 H 2.766665 1.074575 3.474925 2.446537 1.824470 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): 5.7052303 2.2018217 1.7909851 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52316 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90399 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12128 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62205 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72735 1.77106 1.97781 2.18739 2.25875 Alpha virt. eigenvalues -- 2.48885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266846 0.398168 0.267381 0.548921 -0.048755 -0.050448 2 H 0.398168 0.461295 -0.041281 -0.040249 -0.000203 0.002268 3 C 0.267381 -0.041281 5.458834 -0.078367 0.387699 0.391211 4 C 0.548921 -0.040249 -0.078367 5.187322 0.000600 0.001949 5 H -0.048755 -0.000203 0.387699 0.000600 0.503916 -0.023234 6 H -0.050448 0.002268 0.391211 0.001949 -0.023234 0.500921 7 H -0.051152 -0.002167 0.002629 0.396367 -0.000064 0.000056 8 H -0.055036 0.002329 -0.001972 0.399967 0.000077 0.002360 9 C 0.001660 0.000176 -0.090591 0.000718 0.003922 -0.001295 10 H 0.000176 0.000018 -0.000368 0.000054 -0.000026 0.001947 11 C -0.090591 -0.000368 0.248153 0.000824 -0.044979 -0.041211 12 C 0.000718 0.000054 0.000824 -0.000061 -0.000049 0.000086 13 H 0.003922 -0.000026 -0.044979 -0.000049 -0.001428 -0.001246 14 H -0.001295 0.001947 -0.041211 0.000086 -0.001246 0.002906 15 H 0.000006 0.000001 -0.000071 0.000005 0.000001 0.000001 16 H 0.000031 0.000029 0.000000 0.000000 0.000000 0.000004 7 8 9 10 11 12 1 C -0.051152 -0.055036 0.001660 0.000176 -0.090591 0.000718 2 H -0.002167 0.002329 0.000176 0.000018 -0.000368 0.000054 3 C 0.002629 -0.001972 -0.090591 -0.000368 0.248153 0.000824 4 C 0.396367 0.399967 0.000718 0.000054 0.000824 -0.000061 5 H -0.000064 0.000077 0.003922 -0.000026 -0.044979 -0.000049 6 H 0.000056 0.002360 -0.001295 0.001947 -0.041211 0.000086 7 H 0.467260 -0.021816 0.000006 0.000001 -0.000071 0.000005 8 H -0.021816 0.471944 0.000031 0.000029 0.000000 0.000000 9 C 0.000006 0.000031 5.266846 0.398168 0.267381 0.548921 10 H 0.000001 0.000029 0.398168 0.461295 -0.041281 -0.040248 11 C -0.000071 0.000000 0.267381 -0.041281 5.458834 -0.078367 12 C 0.000005 0.000000 0.548921 -0.040248 -0.078367 5.187322 13 H 0.000001 0.000000 -0.048755 -0.000203 0.387699 0.000600 14 H 0.000001 0.000004 -0.050448 0.002268 0.391211 0.001949 15 H 0.000000 0.000000 -0.051152 -0.002167 0.002629 0.396367 16 H 0.000000 0.000000 -0.055037 0.002329 -0.001972 0.399967 13 14 15 16 1 C 0.003922 -0.001295 0.000006 0.000031 2 H -0.000026 0.001947 0.000001 0.000029 3 C -0.044979 -0.041211 -0.000071 0.000000 4 C -0.000049 0.000086 0.000005 0.000000 5 H -0.001428 -0.001246 0.000001 0.000000 6 H -0.001246 0.002906 0.000001 0.000004 7 H 0.000001 0.000001 0.000000 0.000000 8 H 0.000000 0.000004 0.000000 0.000000 9 C -0.048755 -0.050448 -0.051152 -0.055037 10 H -0.000203 0.002268 -0.002167 0.002329 11 C 0.387699 0.391211 0.002629 -0.001972 12 C 0.000600 0.001949 0.396367 0.399967 13 H 0.503916 -0.023234 -0.000064 0.000077 14 H -0.023234 0.500921 0.000056 0.002360 15 H -0.000064 0.000056 0.467261 -0.021816 16 H 0.000077 0.002360 -0.021816 0.471943 Mulliken atomic charges: 1 1 C -0.190553 2 H 0.218009 3 C -0.457891 4 C -0.418088 5 H 0.223769 6 H 0.213725 7 H 0.208945 8 H 0.202083 9 C -0.190553 10 H 0.218009 11 C -0.457891 12 C -0.418088 13 H 0.223769 14 H 0.213725 15 H 0.208944 16 H 0.202084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027456 3 C -0.020396 4 C -0.007060 9 C 0.027456 11 C -0.020396 12 C -0.007060 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012567 2 H 0.013362 3 C 0.101302 4 C -0.132777 5 H -0.042346 6 H -0.020466 7 H 0.032879 8 H 0.035480 9 C 0.012567 10 H 0.013362 11 C 0.101302 12 C -0.132777 13 H -0.042346 14 H -0.020466 15 H 0.032878 16 H 0.035480 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025929 2 H 0.000000 3 C 0.038490 4 C -0.064419 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025929 10 H 0.000000 11 C 0.038490 12 C -0.064419 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): = 733.6410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8336 YY= -38.3573 ZZ= -36.2951 XY= 0.0001 XZ= -0.1902 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0049 YY= 0.4714 ZZ= 2.5336 XY= 0.0001 XZ= -0.1902 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.8374 ZZZ= 0.0000 XYY= -0.0003 XXY= 8.2017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.0586 YYZ= 0.0000 XYZ= 0.7257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9377 YYYY= -251.7747 ZZZZ= -100.7055 XXXY= 0.0056 XXXZ= -38.1706 YYYX= 0.0028 YYYZ= 0.0007 ZZZX= -31.9078 ZZZY= 0.0005 XXYY= -133.8241 XXZZ= -120.4723 YYZZ= -62.2597 XXYZ= 0.0002 YYXZ= -13.5283 ZZXY= 0.0011 N-N= 2.188297662062D+02 E-N=-9.759129963159D+02 KE= 2.312795793774D+02 Exact polarizability: 51.791 0.000 60.101 8.711 0.000 56.216 Approx polarizability: 37.992 0.000 50.694 6.572 0.000 52.380 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004034 0.000016757 0.000005914 2 1 -0.000004129 0.000004988 0.000001128 3 6 0.000001555 0.000007674 -0.000005685 4 6 0.000043331 -0.000023000 0.000014227 5 1 0.000000100 0.000001288 -0.000001773 6 1 0.000000887 -0.000000598 -0.000000660 7 1 0.000003340 -0.000001491 0.000002078 8 1 0.000007520 -0.000005615 0.000000503 9 6 0.000004044 0.000016780 -0.000005048 10 1 0.000004144 0.000004934 -0.000001859 11 6 -0.000001555 0.000007608 0.000005798 12 6 -0.000045066 -0.000020275 -0.000010566 13 1 -0.000000084 0.000001330 0.000001757 14 1 -0.000000883 -0.000000611 0.000000542 15 1 -0.000001650 -0.000004064 -0.000003377 16 1 -0.000007521 -0.000005705 -0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045066 RMS 0.000011494 This type of calculation cannot be archived. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 11:34:45 2011.