Entering Link 1 = C:\G09W\l1.exe PID= 3668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_irc50.c hk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=50,44=3/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ----------- chair irc50 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44025 -0.00006 -0.30481 H -1.80334 -0.00008 -1.31768 C -1.07044 1.20802 0.25366 H -0.89585 1.27536 1.31014 C -1.07039 -1.20803 0.2537 H -1.35796 -2.12921 -0.21827 H -1.35803 2.1291 -0.21849 H -0.89536 -1.2752 1.31012 C 1.44058 -0.00001 0.30477 H 1.80426 -0.00002 1.31742 C 1.07031 -1.20794 -0.25364 H 0.89463 -1.27485 -1.30994 C 1.07027 1.208 -0.2536 H 1.35804 2.12921 0.21819 H 1.35811 -2.12922 0.21798 H 0.89499 1.27505 -1.30995 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 eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895855 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358032 2.129102 -0.218489 8 1 0 -0.895362 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804262 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129214 0.218186 15 1 0 1.358115 -2.129222 0.217982 16 1 0 0.894988 1.275055 -1.309950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381338 2.113234 0.000000 4 H 2.128639 3.058707 1.072917 0.000000 5 C 1.381279 2.113198 2.416050 2.704392 0.000000 6 H 2.132497 2.437266 3.382670 3.760400 1.074250 7 H 2.132494 2.437197 1.074259 1.810854 3.382627 8 H 2.128588 3.058707 2.704276 2.550552 1.072926 9 C 2.944611 3.627031 2.786964 2.845387 2.786911 10 H 3.627458 4.467496 3.294671 2.986179 3.294601 11 C 2.786485 3.293780 3.267575 3.532417 2.199997 12 H 2.843768 2.983981 3.531431 4.071140 2.512114 13 C 2.786527 3.293838 2.199999 2.513063 3.267567 14 H 3.554961 4.109394 2.597579 2.646033 4.127439 15 H 3.554923 4.109295 4.127509 4.226621 2.597593 16 H 2.844210 2.984460 2.512430 3.173638 3.531773 6 7 8 9 10 6 H 0.000000 7 H 4.258310 0.000000 8 H 1.810883 3.760314 0.000000 9 C 3.555115 3.555155 2.844897 0.000000 10 H 4.109912 4.110021 2.985648 1.075971 0.000000 11 C 2.597395 4.127220 2.512716 1.381312 2.113285 12 H 2.644958 4.225238 3.173133 2.128515 3.058696 13 C 4.127286 2.597370 3.532027 1.381373 2.113327 14 H 5.069645 2.750955 4.226130 2.132580 2.437429 15 H 2.750882 5.069643 2.645804 2.132576 2.437477 16 H 4.225698 2.645143 4.071106 2.128564 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 C 2.415940 2.703931 0.000000 14 H 3.382604 3.759997 1.074260 0.000000 15 H 1.074252 1.810886 3.382644 4.258435 0.000000 16 H 2.704033 2.549907 1.072889 1.810859 3.760075 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): 4.5616974 3.6638238 2.3300178 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 227.7195344163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615185373 A.U. after 11 cycles Convg = 0.3643D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.12D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.37D-07 1.32D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-09 7.03D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.90D-12 5.12D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51246 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47968 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38749 0.41748 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58632 0.87529 0.88084 0.88578 Alpha virt. eigenvalues -- 0.93210 0.98207 0.99650 1.06221 1.07155 Alpha virt. eigenvalues -- 1.07221 1.08349 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30330 1.31630 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40394 1.41093 1.43297 Alpha virt. eigenvalues -- 1.46202 1.51045 1.60784 1.64791 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86356 1.97253 2.23374 2.26208 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272766 0.405892 0.441274 -0.051651 0.441331 -0.046109 2 H 0.405892 0.464233 -0.040907 0.002195 -0.040912 -0.002139 3 C 0.441274 -0.040907 5.304076 0.397092 -0.105985 0.003063 4 H -0.051651 0.002195 0.397092 0.469700 0.000587 -0.000016 5 C 0.441331 -0.040912 -0.105985 0.000587 5.304163 0.389708 6 H -0.046109 -0.002139 0.003063 -0.000016 0.389708 0.470951 7 H -0.046114 -0.002141 0.389701 -0.023628 0.003064 -0.000058 8 H -0.051657 0.002195 0.000588 0.001811 0.397100 -0.023622 9 C -0.038456 0.000026 -0.036260 -0.003735 -0.036265 0.000512 10 H 0.000025 0.000003 0.000133 0.000264 0.000131 -0.000007 11 C -0.036313 0.000131 -0.016856 0.000322 0.096340 -0.006582 12 H -0.003754 0.000266 0.000323 0.000002 -0.011876 -0.000246 13 C -0.036309 0.000133 0.096454 -0.011835 -0.016856 0.000124 14 H 0.000513 -0.000007 -0.006576 -0.000245 0.000124 0.000000 15 H 0.000513 -0.000007 0.000124 -0.000005 -0.006574 -0.000047 16 H -0.003749 0.000266 -0.011865 0.000523 0.000322 -0.000005 7 8 9 10 11 12 1 C -0.046114 -0.051657 -0.038456 0.000025 -0.036313 -0.003754 2 H -0.002141 0.002195 0.000026 0.000003 0.000131 0.000266 3 C 0.389701 0.000588 -0.036260 0.000133 -0.016856 0.000323 4 H -0.023628 0.001811 -0.003735 0.000264 0.000322 0.000002 5 C 0.003064 0.397100 -0.036265 0.000131 0.096340 -0.011876 6 H -0.000058 -0.023622 0.000512 -0.000007 -0.006582 -0.000246 7 H 0.470978 -0.000016 0.000512 -0.000007 0.000124 -0.000005 8 H -0.000016 0.469691 -0.003740 0.000265 -0.011846 0.000524 9 C 0.000512 -0.003740 5.272704 0.405886 0.441333 -0.051673 10 H -0.000007 0.000265 0.405886 0.464201 -0.040897 0.002195 11 C 0.000124 -0.011846 0.441333 -0.040897 5.304156 0.397111 12 H -0.000005 0.000524 -0.051673 0.002195 0.397111 0.469717 13 C -0.006584 0.000322 0.441277 -0.040891 -0.106016 0.000589 14 H -0.000047 -0.000005 -0.046095 -0.002139 0.003065 -0.000016 15 H 0.000000 -0.000246 -0.046092 -0.002137 0.389709 -0.023620 16 H -0.000246 0.000002 -0.051668 0.002195 0.000588 0.001813 13 14 15 16 1 C -0.036309 0.000513 0.000513 -0.003749 2 H 0.000133 -0.000007 -0.000007 0.000266 3 C 0.096454 -0.006576 0.000124 -0.011865 4 H -0.011835 -0.000245 -0.000005 0.000523 5 C -0.016856 0.000124 -0.006574 0.000322 6 H 0.000124 0.000000 -0.000047 -0.000005 7 H -0.006584 -0.000047 0.000000 -0.000246 8 H 0.000322 -0.000005 -0.000246 0.000002 9 C 0.441277 -0.046095 -0.046092 -0.051668 10 H -0.040891 -0.002139 -0.002137 0.002195 11 C -0.106016 0.003065 0.389709 0.000588 12 H 0.000589 -0.000016 -0.023620 0.001813 13 C 5.304067 0.389702 0.003064 0.397103 14 H 0.389702 0.470949 -0.000058 -0.023626 15 H 0.003064 -0.000058 0.470924 -0.000016 16 H 0.397103 -0.023626 -0.000016 0.469727 Mulliken atomic charges: 1 1 C -0.248201 2 H 0.210772 3 C -0.414378 4 H 0.218619 5 C -0.414401 6 H 0.214474 7 H 0.214466 8 H 0.218633 9 C -0.248269 10 H 0.210780 11 C -0.414369 12 H 0.218649 13 C -0.414346 14 H 0.214464 15 H 0.214470 16 H 0.218636 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037429 3 C 0.018708 5 C 0.018706 9 C -0.037489 11 C 0.018750 13 C 0.018753 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.403918 2 H 0.471015 3 C -0.961137 4 H 0.393106 5 C -0.961014 6 H 0.534535 7 H 0.534489 8 H 0.392966 9 C -0.404139 10 H 0.471150 11 C -0.960904 12 H 0.392769 13 C -0.961022 14 H 0.534586 15 H 0.534625 16 H 0.392895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067097 2 H 0.000000 3 C -0.033543 4 H 0.000000 5 C -0.033513 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.067011 10 H 0.000000 11 C -0.033511 12 H 0.000000 13 C -0.033541 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9761 YY= -35.6206 ZZ= -36.6095 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2407 YY= 3.1148 ZZ= 2.1259 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0020 ZZZ= 0.0006 XYY= 0.0000 XXY= 0.0013 XXZ= 0.0063 XZZ= -0.0036 YZZ= 0.0011 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9134 YYYY= -307.7630 ZZZZ= -87.0851 XXXY= -0.0011 XXXZ= 13.5747 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 2.5959 ZZZY= 0.0001 XXYY= -116.4185 XXZZ= -78.7508 YYZZ= -68.7607 XXYZ= 0.0002 YYXZ= 4.1302 ZZXY= -0.0002 N-N= 2.277195344163D+02 E-N=-9.937117255318D+02 KE= 2.311157565870D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.189 0.000 74.059 4.848 0.000 46.316 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017485 0.000008219 -0.000001757 2 1 0.000003504 -0.000000553 -0.000010950 3 6 0.011001572 -0.000015019 -0.002605928 4 1 0.000029859 -0.000013316 -0.000007833 5 6 0.010982946 0.000016083 -0.002560019 6 1 -0.000007484 0.000002754 -0.000006037 7 1 -0.000009828 -0.000005612 -0.000000433 8 1 0.000004715 0.000007555 -0.000012491 9 6 -0.000055592 0.000010439 -0.000007943 10 1 -0.000000601 0.000000113 0.000012832 11 6 -0.010967349 0.000023733 0.002584748 12 1 0.000017485 -0.000007405 -0.000009409 13 6 -0.010986318 -0.000026495 0.002629688 14 1 0.000005979 -0.000007679 0.000002115 15 1 0.000003959 0.000005005 0.000006793 16 1 -0.000005362 0.000002178 -0.000013377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011001572 RMS 0.003258292 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 0.3183 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 -1.440250 0.006780 -0.304818 2 1 0 -1.803333 0.002534 -1.317690 3 6 0 -1.093646 1.204649 0.256584 4 1 0 -0.886258 1.273020 1.306837 5 6 0 -1.047202 -1.211398 0.250770 6 1 0 -1.355951 -2.128744 -0.216737 7 1 0 -1.360046 2.129566 -0.220025 8 1 0 -0.904975 -1.277529 1.313424 9 6 0 1.440569 0.006826 0.304766 10 1 0 1.804243 0.002584 1.317414 11 6 0 1.047114 -1.211309 -0.250718 12 1 0 0.904245 -1.277181 -1.313273 13 6 0 1.093463 1.204629 -0.256539 14 1 0 1.360055 2.129674 0.219718 15 1 0 1.356089 -2.128761 0.216434 16 1 0 0.885363 1.272721 -1.306641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.367551 2.104061 0.000000 4 H 2.123135 3.056682 1.072714 0.000000 5 C 1.395393 2.122600 2.416500 2.704351 0.000000 6 H 2.139002 2.440203 3.377032 3.756845 1.074901 7 H 2.125992 2.434263 1.074057 1.813686 3.388445 8 H 2.134168 3.060779 2.704387 2.550625 1.074167 9 C 2.944608 3.627021 2.803453 2.832228 2.770558 10 H 3.627449 4.467480 3.311809 2.975384 3.277533 11 C 2.770135 3.276719 3.267577 3.512235 2.153520 12 H 2.856956 2.994774 3.551830 4.071167 2.501740 13 C 2.803012 3.310967 2.246495 2.523512 3.267567 14 H 3.552960 4.110398 2.622533 2.638485 4.118084 15 H 3.556931 4.108272 4.136960 4.217726 2.572653 16 H 2.831030 2.973648 2.522852 3.157357 3.511578 6 7 8 9 10 6 H 0.000000 7 H 4.258314 0.000000 8 H 1.808132 3.763888 0.000000 9 C 3.557127 3.553151 2.858065 0.000000 10 H 4.108893 4.111022 2.996425 1.075980 0.000000 11 C 2.572462 4.117864 2.502314 1.395429 2.122692 12 H 2.652552 4.234163 3.189484 2.134096 3.060769 13 C 4.136736 2.622317 3.552414 1.367582 2.104150 14 H 5.069646 2.755417 4.235042 2.126077 2.434492 15 H 2.746416 5.069639 2.653374 2.139082 2.440417 16 H 4.216793 2.637571 4.071095 2.123059 3.056673 11 12 13 14 15 11 C 0.000000 12 H 1.074138 0.000000 13 C 2.416390 2.704048 0.000000 14 H 3.388423 3.763574 1.074058 0.000000 15 H 1.074903 1.808135 3.377006 4.258439 0.000000 16 H 2.703986 2.549981 1.072686 1.813690 3.756517 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): 4.5616146 3.6631136 2.3297193 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 227.7156283004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616285961 A.U. after 11 cycles Convg = 0.4473D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 -0.000206160 0.003043781 -0.000397303 2 1 -0.000037193 0.000105616 0.000000323 3 6 0.000243402 -0.000955652 -0.000802851 4 1 0.000342972 -0.000140800 -0.000474850 5 6 0.022807596 -0.002026227 -0.003770371 6 1 0.000034436 0.000139414 0.000120263 7 1 -0.000198663 -0.000105518 0.000023597 8 1 -0.000382773 -0.000058967 -0.000225582 9 6 0.000133389 0.003044418 0.000387706 10 1 0.000040283 0.000105986 0.000001470 11 6 -0.022791899 -0.002019677 0.003796262 12 1 0.000405895 -0.000073825 0.000203433 13 6 -0.000229338 -0.000967110 0.000824164 14 1 0.000195176 -0.000107688 -0.000021534 15 1 -0.000038302 0.000141436 -0.000119685 16 1 -0.000318820 -0.000125189 0.000454957 ------------------------------------------------------------------- Cartesian Forces: Max 0.022807596 RMS 0.004787031 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 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 -1.439582 0.005316 -0.304880 2 1 0 -1.803934 0.002004 -1.317321 3 6 0 -1.079427 1.205396 0.253708 4 1 0 -0.885829 1.273396 1.306382 5 6 0 -1.042530 -1.210696 0.249082 6 1 0 -1.354085 -2.128197 -0.216922 7 1 0 -1.357713 2.128835 -0.219468 8 1 0 -0.900797 -1.277041 1.311628 9 6 0 1.439846 0.005363 0.304827 10 1 0 1.804803 0.002060 1.317045 11 6 0 1.042456 -1.210610 -0.249030 12 1 0 0.900264 -1.276791 -1.311528 13 6 0 1.079257 1.205379 -0.253661 14 1 0 1.357695 2.128926 0.219214 15 1 0 1.354204 -2.128199 0.216668 16 1 0 0.885154 1.273200 -1.306246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.371833 2.107415 0.000000 4 H 2.123873 3.056660 1.072486 0.000000 5 C 1.393990 2.122262 2.416379 2.704285 0.000000 6 H 2.137036 2.439467 3.377836 3.756402 1.075190 7 H 2.126813 2.434708 1.074280 1.811813 3.386938 8 H 2.132563 3.059900 2.704366 2.550486 1.074008 9 C 2.943271 3.626773 2.790955 2.831922 2.764796 10 H 3.627215 4.467983 3.301134 2.975889 3.273933 11 C 2.764435 3.273166 3.254569 3.508258 2.143661 12 H 2.851669 2.991328 3.539830 4.067805 2.492855 13 C 2.790577 3.300344 2.217507 2.509964 3.254558 14 H 3.550936 4.108604 2.606464 2.635766 4.112791 15 H 3.553749 4.106668 4.127564 4.216168 2.566554 16 H 2.831018 2.974434 2.509508 3.156296 3.507813 6 7 8 9 10 6 H 0.000000 7 H 4.257034 0.000000 8 H 1.807319 3.762049 0.000000 9 C 3.553920 3.551106 2.852510 0.000000 10 H 4.107265 4.109204 2.992725 1.076007 0.000000 11 C 2.566400 4.112612 2.493251 1.394011 2.122342 12 H 2.646724 4.229580 3.181944 2.132527 3.059910 13 C 4.127376 2.606293 3.540219 1.371850 2.107489 14 H 5.066267 2.750614 4.230220 2.126876 2.434892 15 H 2.742778 5.066265 2.647345 2.137099 2.439646 16 H 4.215486 2.635081 4.067753 2.123829 3.056666 11 12 13 14 15 11 C 0.000000 12 H 1.074011 0.000000 13 C 2.416273 2.704125 0.000000 14 H 3.386905 3.761825 1.074280 0.000000 15 H 1.075189 1.807301 3.377801 4.257127 0.000000 16 H 2.704027 2.550042 1.072479 1.811791 3.756166 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): 4.5645978 3.6932704 2.3412908 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 228.0226108669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616677737 A.U. after 11 cycles Convg = 0.1588D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.001314908 0.002789086 -0.000081560 2 1 -0.000082861 0.000082294 0.000062824 3 6 0.000253158 -0.001475398 -0.001260987 4 1 0.000695143 -0.000068679 -0.000160664 5 6 0.018847692 -0.001412227 -0.003399729 6 1 0.000418321 0.000132437 0.000071218 7 1 0.000252295 0.000018673 -0.000072089 8 1 -0.000002077 -0.000064903 -0.000150138 9 6 -0.001365590 0.002787811 0.000082032 10 1 0.000075676 0.000082439 -0.000061816 11 6 -0.018831454 -0.001421551 0.003392350 12 1 0.000016203 -0.000070782 0.000151322 13 6 -0.000236857 -0.001467078 0.001258921 14 1 -0.000253599 0.000016796 0.000077739 15 1 -0.000419713 0.000133278 -0.000065328 16 1 -0.000681244 -0.000062196 0.000155907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018847692 RMS 0.003993102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041674 Magnitude of corrector gradient = 0.0274410969 Magnitude of analytic gradient = 0.0276650217 Magnitude of difference = 0.0005369818 Angle between gradients (degrees)= 1.0149 Pt 1 Step number 2 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 -1.439591 0.004884 -0.304881 2 1 0 -1.803843 0.001735 -1.317351 3 6 0 -1.079293 1.205598 0.253845 4 1 0 -0.887072 1.273676 1.306887 5 6 0 -1.045482 -1.210490 0.249634 6 1 0 -1.354553 -2.128240 -0.217039 7 1 0 -1.357590 2.128984 -0.219479 8 1 0 -0.899987 -1.276794 1.311334 9 6 0 1.439865 0.004931 0.304828 10 1 0 1.804717 0.001791 1.317076 11 6 0 1.045405 -1.210403 -0.249583 12 1 0 0.899405 -1.276525 -1.311217 13 6 0 1.079122 1.205581 -0.253798 14 1 0 1.357577 2.129080 0.219211 15 1 0 1.354678 -2.128244 0.216777 16 1 0 0.886351 1.273457 -1.306745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 C 1.372481 2.107823 0.000000 4 H 2.124359 3.056947 1.072604 0.000000 5 C 1.392819 2.121330 2.416329 2.704433 0.000000 6 H 2.136625 2.439127 3.378162 3.756849 1.074976 7 H 2.127397 2.435088 1.074303 1.811832 3.386675 8 H 2.132140 3.059669 2.704201 2.550506 1.073672 9 C 2.943300 3.626722 2.791121 2.833455 2.767173 10 H 3.627160 4.467875 3.301080 2.977167 3.276079 11 C 2.766802 3.275305 3.256509 3.511085 2.149658 12 H 2.850549 2.990240 3.539153 4.068107 2.494635 13 C 2.790734 3.300284 2.217308 2.511233 3.256499 14 H 3.551201 4.108673 2.606215 2.636893 4.114407 15 H 3.553914 4.106898 4.127965 4.217445 2.569848 16 H 2.832493 2.975657 2.510738 3.158497 3.510597 6 7 8 9 10 6 H 0.000000 7 H 4.257226 0.000000 8 H 1.807626 3.761930 0.000000 9 C 3.554087 3.551373 2.851452 0.000000 10 H 4.107497 4.109275 2.991695 1.075999 0.000000 11 C 2.569686 4.114220 2.495079 1.392841 2.121412 12 H 2.646313 4.228878 3.180501 2.132095 3.059674 13 C 4.127770 2.606034 3.539589 1.372501 2.107900 14 H 5.066630 2.750379 4.229575 2.127465 2.435282 15 H 2.743744 5.066627 2.646986 2.136690 2.439312 16 H 4.216711 2.636162 4.068061 2.124312 3.056954 11 12 13 14 15 11 C 0.000000 12 H 1.073664 0.000000 13 C 2.416223 2.703938 0.000000 14 H 3.386645 3.761685 1.074302 0.000000 15 H 1.074976 1.807612 3.378130 4.257326 0.000000 16 H 2.704154 2.550019 1.072598 1.811819 3.756596 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): 4.5641748 3.6891161 2.3397029 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 227.9816693727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616452604 A.U. after 10 cycles Convg = 0.2668D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.001071988 0.002482961 -0.000066598 2 1 -0.000062360 0.000088208 0.000046602 3 6 0.001290228 -0.001259319 -0.001336037 4 1 0.000621687 -0.000082067 -0.000211290 5 6 0.018292589 -0.001175488 -0.003464865 6 1 0.000339469 0.000052178 0.000048063 7 1 0.000196664 -0.000024408 -0.000056470 8 1 -0.000043702 -0.000080880 0.000030830 9 6 -0.001126455 0.002482502 0.000065353 10 1 0.000057233 0.000088273 -0.000045819 11 6 -0.018277056 -0.001181423 0.003467898 12 1 0.000059975 -0.000088820 -0.000037300 13 6 -0.001275763 -0.001255493 0.001334922 14 1 -0.000198365 -0.000026082 0.000061621 15 1 -0.000341484 0.000053640 -0.000043778 16 1 -0.000604649 -0.000073781 0.000206868 ------------------------------------------------------------------- Cartesian Forces: Max 0.018292589 RMS 0.003876972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000040107 Magnitude of corrector gradient = 0.0277125355 Magnitude of analytic gradient = 0.0268604503 Magnitude of difference = 0.0016004993 Angle between gradients (degrees)= 2.8455 Pt 1 Step number 3 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 -1.439668 0.004325 -0.304868 2 1 0 -1.803777 0.001558 -1.317390 3 6 0 -1.077894 1.205869 0.253725 4 1 0 -0.887912 1.273839 1.307211 5 6 0 -1.047965 -1.210205 0.250012 6 1 0 -1.354897 -2.128338 -0.217158 7 1 0 -1.357593 2.128962 -0.219368 8 1 0 -0.899579 -1.276634 1.311248 9 6 0 1.439944 0.004372 0.304815 10 1 0 1.804655 0.001614 1.317115 11 6 0 1.047887 -1.210118 -0.249961 12 1 0 0.898993 -1.276363 -1.311131 13 6 0 1.077721 1.205851 -0.253677 14 1 0 1.357580 2.129059 0.219098 15 1 0 1.355023 -2.128342 0.216893 16 1 0 0.887188 1.273618 -1.307069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 C 1.373541 2.108477 0.000000 4 H 2.124829 3.057129 1.072634 0.000000 5 C 1.391548 2.120465 2.416262 2.704397 0.000000 6 H 2.136148 2.438947 3.378668 3.757204 1.074906 7 H 2.127940 2.435278 1.074314 1.811706 3.386182 8 H 2.131756 3.059590 2.704250 2.550503 1.073617 9 C 2.943447 3.626745 2.790289 2.834653 2.769096 10 H 3.627184 4.467818 3.300017 2.978015 3.277904 11 C 2.768721 3.277125 3.257243 3.513139 2.154661 12 H 2.849923 2.989663 3.538125 4.068448 2.496434 13 C 2.789898 3.299218 2.214528 2.510918 3.257234 14 H 3.551567 4.108677 2.604805 2.637731 4.115615 15 H 3.553984 4.107130 4.127639 4.218339 2.572629 16 H 2.833685 2.976497 2.510421 3.159974 3.512647 6 7 8 9 10 6 H 0.000000 7 H 4.257301 0.000000 8 H 1.807965 3.761735 0.000000 9 C 3.554159 3.551741 2.850833 0.000000 10 H 4.107731 4.109283 2.991126 1.075998 0.000000 11 C 2.572465 4.115425 2.496882 1.391571 2.120547 12 H 2.646254 4.228518 3.179895 2.131711 3.059595 13 C 4.127442 2.604625 3.538564 1.373561 2.108556 14 H 5.066880 2.750349 4.229220 2.128009 2.435475 15 H 2.744461 5.066878 2.646932 2.136215 2.439133 16 H 4.217601 2.636996 4.068403 2.124781 3.057136 11 12 13 14 15 11 C 0.000000 12 H 1.073610 0.000000 13 C 2.416156 2.703985 0.000000 14 H 3.386152 3.761488 1.074314 0.000000 15 H 1.074905 1.807952 3.378635 4.257402 0.000000 16 H 2.704116 2.550011 1.072627 1.811693 3.756948 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): 4.5640236 3.6873694 2.3390487 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 227.9626225167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616280026 A.U. after 9 cycles Convg = 0.7105D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.001028177 0.002225439 -0.000041348 2 1 -0.000058130 0.000074947 0.000044132 3 6 0.002281114 -0.001161630 -0.001479754 4 1 0.000564088 -0.000069005 -0.000182009 5 6 0.017375409 -0.001028192 -0.003338345 6 1 0.000321210 0.000048195 0.000036207 7 1 0.000201471 -0.000021196 -0.000049350 8 1 -0.000014403 -0.000067491 0.000003102 9 6 -0.001083539 0.002225091 0.000039872 10 1 0.000053156 0.000075070 -0.000043309 11 6 -0.017359690 -0.001033966 0.003340603 12 1 0.000030761 -0.000075431 -0.000008899 13 6 -0.002266146 -0.001157873 0.001479458 14 1 -0.000203269 -0.000022927 0.000054516 15 1 -0.000323198 0.000049625 -0.000031806 16 1 -0.000547012 -0.000060655 0.000176930 ------------------------------------------------------------------- Cartesian Forces: Max 0.017375409 RMS 0.003703224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000083588 Magnitude of corrector gradient = 0.0268764219 Magnitude of analytic gradient = 0.0256566901 Magnitude of difference = 0.0021903018 Angle between gradients (degrees)= 3.9702 Pt 1 Step number 4 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 -1.439731 0.003760 -0.304852 2 1 0 -1.803713 0.001350 -1.317422 3 6 0 -1.076463 1.206136 0.253602 4 1 0 -0.888871 1.274030 1.307571 5 6 0 -1.050440 -1.209914 0.250382 6 1 0 -1.355220 -2.128429 -0.217306 7 1 0 -1.357558 2.128951 -0.219253 8 1 0 -0.899017 -1.276451 1.311100 9 6 0 1.440009 0.003807 0.304800 10 1 0 1.804594 0.001407 1.317147 11 6 0 1.050362 -1.209826 -0.250331 12 1 0 0.898422 -1.276176 -1.310980 13 6 0 1.076290 1.206117 -0.253554 14 1 0 1.357544 2.129048 0.218979 15 1 0 1.355347 -2.128434 0.217039 16 1 0 0.888140 1.273805 -1.307428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.374606 2.109151 0.000000 4 H 2.125309 3.057325 1.072683 0.000000 5 C 1.390265 2.119573 2.416192 2.704390 0.000000 6 H 2.135658 2.438721 3.379169 3.757586 1.074846 7 H 2.128501 2.435511 1.074334 1.811559 3.385690 8 H 2.131341 3.059474 2.704260 2.550503 1.073536 9 C 2.943565 3.626754 2.789417 2.835965 2.770996 10 H 3.627193 4.467755 3.298938 2.978996 3.279711 11 C 2.770617 3.278928 3.257944 3.515284 2.159648 12 H 2.849120 2.988921 3.536942 4.068756 2.498060 13 C 2.789024 3.298135 2.211685 2.510693 3.257934 14 H 3.551900 4.108671 2.603336 2.638650 4.116800 15 H 3.554023 4.107337 4.127274 4.219305 2.575384 16 H 2.834987 2.977468 2.510191 3.161643 3.514786 6 7 8 9 10 6 H 0.000000 7 H 4.257381 0.000000 8 H 1.808318 3.761516 0.000000 9 C 3.554199 3.552076 2.850043 0.000000 10 H 4.107940 4.109279 2.990397 1.075999 0.000000 11 C 2.575218 4.116609 2.498516 1.390288 2.119655 12 H 2.646009 4.228026 3.179008 2.131295 3.059480 13 C 4.127076 2.603154 3.537389 1.374627 2.109231 14 H 5.067105 2.750241 4.228737 2.128571 2.435710 15 H 2.745147 5.067102 2.646697 2.135725 2.438910 16 H 4.218557 2.637908 4.068713 2.125260 3.057332 11 12 13 14 15 11 C 0.000000 12 H 1.073529 0.000000 13 C 2.416084 2.703991 0.000000 14 H 3.385660 3.761266 1.074334 0.000000 15 H 1.074846 1.808305 3.379136 4.257483 0.000000 16 H 2.704106 2.550004 1.072676 1.811547 3.757328 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): 4.5639065 3.6857136 2.3384328 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 227.9451299324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616123476 A.U. after 9 cycles Convg = 0.7473D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000976298 0.001943895 -0.000027379 2 1 -0.000052761 0.000065265 0.000041879 3 6 0.003296318 -0.001031361 -0.001611426 4 1 0.000512892 -0.000060673 -0.000166004 5 6 0.016442757 -0.000881377 -0.003226328 6 1 0.000304539 0.000048954 0.000031589 7 1 0.000202960 -0.000025082 -0.000042948 8 1 0.000008271 -0.000058686 -0.000004743 9 6 -0.001032507 0.001943732 0.000025732 10 1 0.000048069 0.000065428 -0.000041137 11 6 -0.016427121 -0.000886644 0.003228813 12 1 0.000008384 -0.000066843 -0.000001189 13 6 -0.003281366 -0.001028104 0.001611548 14 1 -0.000204837 -0.000026784 0.000048062 15 1 -0.000306531 0.000050380 -0.000027224 16 1 -0.000495365 -0.000052099 0.000160755 ------------------------------------------------------------------- Cartesian Forces: Max 0.016442757 RMS 0.003541458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000089730 Magnitude of corrector gradient = 0.0256909797 Magnitude of analytic gradient = 0.0245359410 Magnitude of difference = 0.0023195618 Angle between gradients (degrees)= 4.5917 Pt 1 Step number 5 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 -1.439798 0.003200 -0.304840 2 1 0 -1.803648 0.001138 -1.317459 3 6 0 -1.075115 1.206404 0.253497 4 1 0 -0.889879 1.274223 1.307938 5 6 0 -1.052934 -1.209629 0.250760 6 1 0 -1.355572 -2.128517 -0.217445 7 1 0 -1.357556 2.128941 -0.219137 8 1 0 -0.898450 -1.276264 1.310951 9 6 0 1.440080 0.003247 0.304787 10 1 0 1.804534 0.001195 1.317183 11 6 0 1.052855 -1.209540 -0.250710 12 1 0 0.897844 -1.275985 -1.310827 13 6 0 1.074941 1.206386 -0.253448 14 1 0 1.357544 2.129040 0.218859 15 1 0 1.355701 -2.128523 0.217176 16 1 0 0.889138 1.273994 -1.307795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.375658 2.109817 0.000000 4 H 2.125786 3.057520 1.072734 0.000000 5 C 1.388995 2.118688 2.416136 2.704391 0.000000 6 H 2.135170 2.438490 3.379666 3.757966 1.074785 7 H 2.129058 2.435745 1.074351 1.811414 3.385210 8 H 2.130931 3.059359 2.704268 2.550504 1.073457 9 C 2.943695 3.626770 2.788624 2.837322 2.772924 10 H 3.627210 4.467697 3.297929 2.980025 3.281535 11 C 2.772541 3.280748 3.258721 3.517482 2.164675 12 H 2.848315 2.988169 3.535808 4.069085 2.499699 13 C 2.788227 3.297123 2.209012 2.510587 3.258712 14 H 3.552264 4.108695 2.601977 2.639643 4.118025 15 H 3.554090 4.107560 4.126975 4.220317 2.578181 16 H 2.836332 2.978482 2.510078 3.163378 3.516976 6 7 8 9 10 6 H 0.000000 7 H 4.257459 0.000000 8 H 1.808671 3.761299 0.000000 9 C 3.554268 3.552441 2.849252 0.000000 10 H 4.108166 4.109306 2.989659 1.076000 0.000000 11 C 2.578012 4.117831 2.500165 1.389019 2.118771 12 H 2.645786 4.227546 3.178112 2.130884 3.059365 13 C 4.126775 2.601794 3.536264 1.375680 2.109898 14 H 5.067362 2.750202 4.228270 2.129129 2.435947 15 H 2.745887 5.067360 2.646485 2.135238 2.438681 16 H 4.219558 2.638891 4.069044 2.125736 3.057527 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 C 2.416028 2.703993 0.000000 14 H 3.385181 3.761045 1.074351 0.000000 15 H 1.074785 1.808659 3.379634 4.257564 0.000000 16 H 2.704103 2.549996 1.072726 1.811403 3.757703 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): 4.5637533 3.6838744 2.3377416 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 227.9255975160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615979852 A.U. after 9 cycles Convg = 0.8168D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000917499 0.001661369 -0.000015093 2 1 -0.000047809 0.000056117 0.000039225 3 6 0.004318009 -0.000897868 -0.001744229 4 1 0.000463167 -0.000052996 -0.000151729 5 6 0.015530959 -0.000735966 -0.003116224 6 1 0.000286844 0.000048482 0.000027404 7 1 0.000200849 -0.000028132 -0.000036822 8 1 0.000027805 -0.000050202 -0.000013180 9 6 -0.000974643 0.001661406 0.000013216 10 1 0.000043460 0.000056322 -0.000038550 11 6 -0.015515453 -0.000740672 0.003119247 12 1 -0.000010772 -0.000058640 0.000006871 13 6 -0.004303085 -0.000895177 0.001745083 14 1 -0.000202837 -0.000029871 0.000041867 15 1 -0.000288865 0.000049954 -0.000023111 16 1 -0.000445130 -0.000044127 0.000146026 ------------------------------------------------------------------- Cartesian Forces: Max 0.015530959 RMS 0.003401534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000089151 Magnitude of corrector gradient = 0.0245530364 Magnitude of analytic gradient = 0.0235665163 Magnitude of difference = 0.0023451674 Angle between gradients (degrees)= 5.0693 Pt 1 Step number 6 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 -1.439871 0.002659 -0.304830 2 1 0 -1.803587 0.000934 -1.317498 3 6 0 -1.073909 1.206667 0.253419 4 1 0 -0.890871 1.274410 1.308297 5 6 0 -1.055420 -1.209358 0.251146 6 1 0 -1.355940 -2.128606 -0.217577 7 1 0 -1.357595 2.128938 -0.219021 8 1 0 -0.897924 -1.276084 1.310810 9 6 0 1.440156 0.002707 0.304778 10 1 0 1.804477 0.000991 1.317221 11 6 0 1.055339 -1.209268 -0.251096 12 1 0 0.897306 -1.275800 -1.310683 13 6 0 1.073734 1.206648 -0.253369 14 1 0 1.357582 2.129038 0.218739 15 1 0 1.356071 -2.128612 0.217304 16 1 0 0.890119 1.274175 -1.308152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.376664 2.110451 0.000000 4 H 2.126248 3.057710 1.072782 0.000000 5 C 1.387767 2.117830 2.416096 2.704394 0.000000 6 H 2.134701 2.438269 3.380152 3.758337 1.074724 7 H 2.129599 2.435972 1.074365 1.811284 3.384757 8 H 2.130536 3.059249 2.704274 2.550505 1.073381 9 C 2.943838 3.626796 2.787953 2.838656 2.774865 10 H 3.627237 4.467647 3.297034 2.981036 3.283362 11 C 2.774478 3.282569 3.259597 3.519673 2.169689 12 H 2.847560 2.987460 3.534790 4.069423 2.501372 13 C 2.787552 3.296224 2.206627 2.510591 3.259588 14 H 3.552655 4.108752 2.600792 2.640657 4.119286 15 H 3.554185 4.107800 4.126765 4.221324 2.580980 16 H 2.837651 2.979477 2.510073 3.165080 3.519157 6 7 8 9 10 6 H 0.000000 7 H 4.257545 0.000000 8 H 1.809016 3.761097 0.000000 9 C 3.554364 3.552834 2.848513 0.000000 10 H 4.108409 4.109367 2.988968 1.075999 0.000000 11 C 2.580809 4.119089 2.501849 1.387791 2.117913 12 H 2.645615 4.227120 3.177275 2.130488 3.059254 13 C 4.126562 2.600607 3.535258 1.376687 2.110533 14 H 5.067653 2.750240 4.227858 2.129672 2.436178 15 H 2.746657 5.067651 2.646328 2.134771 2.438462 16 H 4.220551 2.639895 4.069384 2.126197 3.057717 11 12 13 14 15 11 C 0.000000 12 H 1.073372 0.000000 13 C 2.415987 2.703995 0.000000 14 H 3.384728 3.760839 1.074365 0.000000 15 H 1.074724 1.809005 3.380120 4.257651 0.000000 16 H 2.704100 2.549986 1.072773 1.811273 3.758070 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): 4.5635605 3.6818083 2.3369576 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 227.9036289430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615848932 A.U. after 9 cycles Convg = 0.9209D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000847726 0.001386711 -0.000004707 2 1 -0.000043119 0.000047128 0.000036045 3 6 0.005325872 -0.000764224 -0.001875734 4 1 0.000412068 -0.000045676 -0.000137786 5 6 0.014669466 -0.000598259 -0.003013642 6 1 0.000266174 0.000047888 0.000023787 7 1 0.000194526 -0.000031078 -0.000030046 8 1 0.000044395 -0.000041806 -0.000021378 9 6 -0.000905964 0.001386954 0.000002557 10 1 0.000039193 0.000047374 -0.000035455 11 6 -0.014654100 -0.000602319 0.003017374 12 1 -0.000026890 -0.000050591 0.000014575 13 6 -0.005311007 -0.000762220 0.001877518 14 1 -0.000196643 -0.000032871 0.000034986 15 1 -0.000268257 0.000049440 -0.000019599 16 1 -0.000393440 -0.000036451 0.000131508 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669466 RMS 0.003290203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000083653 Magnitude of corrector gradient = 0.0235567505 Magnitude of analytic gradient = 0.0227951959 Magnitude of difference = 0.0023034279 Angle between gradients (degrees)= 5.3770 Pt 1 Step number 7 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 -1.439947 0.002153 -0.304823 2 1 0 -1.803531 0.000743 -1.317538 3 6 0 -1.072885 1.206916 0.253372 4 1 0 -0.891818 1.274584 1.308639 5 6 0 -1.057842 -1.209107 0.251531 6 1 0 -1.356314 -2.128698 -0.217700 7 1 0 -1.357667 2.128944 -0.218912 8 1 0 -0.897452 -1.275915 1.310682 9 6 0 1.440236 0.002202 0.304771 10 1 0 1.804426 0.000800 1.317261 11 6 0 1.057760 -1.209017 -0.251481 12 1 0 0.896820 -1.275625 -1.310551 13 6 0 1.072709 1.206897 -0.253322 14 1 0 1.357656 2.129046 0.218624 15 1 0 1.356446 -2.128705 0.217424 16 1 0 0.891054 1.274342 -1.308493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.377595 2.111032 0.000000 4 H 2.126684 3.057891 1.072824 0.000000 5 C 1.386610 2.117018 2.416070 2.704396 0.000000 6 H 2.134271 2.438066 3.380615 3.758696 1.074668 7 H 2.130115 2.436189 1.074378 1.811175 3.384345 8 H 2.130168 3.059146 2.704280 2.550506 1.073307 9 C 2.943987 3.626832 2.787428 2.839927 2.776778 10 H 3.627274 4.467608 3.296284 2.982001 3.285153 11 C 2.776386 3.284354 3.260561 3.521804 2.174579 12 H 2.846873 2.986815 3.533922 4.069761 2.503044 13 C 2.787023 3.295470 2.204611 2.510711 3.260551 14 H 3.553062 4.108841 2.599819 2.641660 4.120555 15 H 3.554309 4.108055 4.126658 4.222300 2.583721 16 H 2.838905 2.980424 2.510184 3.166703 3.521277 6 7 8 9 10 6 H 0.000000 7 H 4.257642 0.000000 8 H 1.809349 3.760920 0.000000 9 C 3.554490 3.553243 2.847845 0.000000 10 H 4.108667 4.109459 2.988342 1.075999 0.000000 11 C 2.583546 4.120356 2.503534 1.386634 2.117102 12 H 2.645500 4.226757 3.176520 2.130119 3.059152 13 C 4.126453 2.599631 3.534402 1.377619 2.111116 14 H 5.067977 2.750348 4.227512 2.130189 2.436398 15 H 2.747435 5.067975 2.646228 2.134341 2.438262 16 H 4.221513 2.640885 4.069722 2.126632 3.057899 11 12 13 14 15 11 C 0.000000 12 H 1.073298 0.000000 13 C 2.415960 2.703994 0.000000 14 H 3.384316 3.760655 1.074377 0.000000 15 H 1.074668 1.809340 3.380584 4.257751 0.000000 16 H 2.704096 2.549975 1.072816 1.811166 3.758423 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): 4.5633316 3.6795452 2.3360924 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 227.8795504653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615731024 A.U. after 10 cycles Convg = 0.2479D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000766105 0.001128088 0.000002990 2 1 -0.000038393 0.000038590 0.000032667 3 6 0.006292545 -0.000631910 -0.002003442 4 1 0.000360425 -0.000038922 -0.000124177 5 6 0.013883724 -0.000475527 -0.002923966 6 1 0.000243188 0.000049976 0.000022382 7 1 0.000184236 -0.000035868 -0.000021772 8 1 0.000056856 -0.000033854 -0.000027632 9 6 -0.000825580 0.001128548 -0.000005429 10 1 0.000034944 0.000038884 -0.000032221 11 6 -0.013868661 -0.000478698 0.002928054 12 1 -0.000038705 -0.000043029 0.000020685 13 6 -0.006277911 -0.000630853 0.002005824 14 1 -0.000186458 -0.000037581 0.000026637 15 1 -0.000245303 0.000051450 -0.000018264 16 1 -0.000341010 -0.000029294 0.000117665 ------------------------------------------------------------------- Cartesian Forces: Max 0.013883724 RMS 0.003210743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000073571 Magnitude of corrector gradient = 0.0227500262 Magnitude of analytic gradient = 0.0222446795 Magnitude of difference = 0.0021942640 Angle between gradients (degrees)= 5.4405 Pt 1 Step number 8 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 -1.440021 0.001697 -0.304819 2 1 0 -1.803482 0.000571 -1.317577 3 6 0 -1.072069 1.207143 0.253356 4 1 0 -0.892686 1.274741 1.308952 5 6 0 -1.060130 -1.208883 0.251905 6 1 0 -1.356674 -2.128787 -0.217811 7 1 0 -1.357760 2.128957 -0.218813 8 1 0 -0.897043 -1.275763 1.310571 9 6 0 1.440314 0.001745 0.304767 10 1 0 1.804380 0.000629 1.317300 11 6 0 1.060047 -1.208792 -0.251855 12 1 0 0.896396 -1.275466 -1.310437 13 6 0 1.071892 1.207123 -0.253306 14 1 0 1.357749 2.129060 0.218521 15 1 0 1.356808 -2.128795 0.217531 16 1 0 0.891907 1.274493 -1.308805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.378422 2.111542 0.000000 4 H 2.127081 3.058057 1.072861 0.000000 5 C 1.385555 2.116276 2.416056 2.704399 0.000000 6 H 2.133888 2.437885 3.381039 3.759029 1.074614 7 H 2.130586 2.436386 1.074385 1.811090 3.383982 8 H 2.129839 3.059055 2.704285 2.550508 1.073240 9 C 2.944133 3.626873 2.787058 2.841090 2.778603 10 H 3.627314 4.467577 3.295697 2.982884 3.286853 11 C 2.778206 3.286049 3.261580 3.523808 2.179203 12 H 2.846271 2.986245 3.533221 4.070083 2.504664 13 C 2.786649 3.294877 2.203016 2.510935 3.261571 14 H 3.553460 4.108947 2.599070 2.642605 4.121786 15 H 3.554448 4.108307 4.126647 4.223208 2.586312 16 H 2.840050 2.981287 2.510395 3.168189 3.523268 6 7 8 9 10 6 H 0.000000 7 H 4.257744 0.000000 8 H 1.809659 3.760770 0.000000 9 C 3.554630 3.553643 2.847263 0.000000 10 H 4.108922 4.109569 2.987793 1.075997 0.000000 11 C 2.586134 4.121584 2.505167 1.385580 2.116360 12 H 2.645432 4.226459 3.175863 2.129788 3.059061 13 C 4.126438 2.598880 3.533715 1.378447 2.111628 14 H 5.068308 2.750500 4.227231 2.130663 2.436599 15 H 2.748183 5.068306 2.646176 2.133960 2.438085 16 H 4.222404 2.641816 4.070046 2.127028 3.058065 11 12 13 14 15 11 C 0.000000 12 H 1.073230 0.000000 13 C 2.415945 2.703993 0.000000 14 H 3.383953 3.760500 1.074385 0.000000 15 H 1.074614 1.809651 3.381008 4.257855 0.000000 16 H 2.704093 2.549963 1.072852 1.811082 3.758750 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): 4.5630798 3.6771690 2.3351792 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 227.8543693766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615626436 A.U. after 10 cycles Convg = 0.2317D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000674489 0.000894318 0.000008925 2 1 -0.000033740 0.000030762 0.000028340 3 6 0.007188982 -0.000508502 -0.002121992 4 1 0.000309325 -0.000032974 -0.000111119 5 6 0.013197622 -0.000368356 -0.002845540 6 1 0.000217052 0.000051468 0.000021506 7 1 0.000169344 -0.000039830 -0.000013632 8 1 0.000063908 -0.000026413 -0.000033265 9 6 -0.000735345 0.000894991 -0.000011677 10 1 0.000030837 0.000031105 -0.000028088 11 6 -0.013182766 -0.000370623 0.002850400 12 1 -0.000045102 -0.000036042 0.000025913 13 6 -0.007174497 -0.000508446 0.002125372 14 1 -0.000171727 -0.000041584 0.000018316 15 1 -0.000219262 0.000052995 -0.000017571 16 1 -0.000289121 -0.000022869 0.000104112 ------------------------------------------------------------------- Cartesian Forces: Max 0.013197622 RMS 0.003162703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000059747 Magnitude of corrector gradient = 0.0221627112 Magnitude of analytic gradient = 0.0219118500 Magnitude of difference = 0.0020164174 Angle between gradients (degrees)= 5.2037 Pt 1 Step number 9 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 -1.440087 0.001301 -0.304817 2 1 0 -1.803440 0.000423 -1.317611 3 6 0 -1.071465 1.207341 0.253368 4 1 0 -0.893442 1.274877 1.309227 5 6 0 -1.062211 -1.208691 0.252253 6 1 0 -1.357000 -2.128872 -0.217910 7 1 0 -1.357856 2.128976 -0.218730 8 1 0 -0.896699 -1.275631 1.310478 9 6 0 1.440384 0.001350 0.304764 10 1 0 1.804343 0.000481 1.317335 11 6 0 1.062127 -1.208600 -0.252203 12 1 0 0.896036 -1.275328 -1.310340 13 6 0 1.071287 1.207321 -0.253318 14 1 0 1.357847 2.129081 0.218433 15 1 0 1.357136 -2.128881 0.217626 16 1 0 0.892647 1.274621 -1.309078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.379124 2.111970 0.000000 4 H 2.127429 3.058204 1.072890 0.000000 5 C 1.384629 2.115620 2.416050 2.704401 0.000000 6 H 2.133564 2.437734 3.381412 3.759327 1.074564 7 H 2.131003 2.436560 1.074387 1.811028 3.383674 8 H 2.129555 3.058978 2.704289 2.550511 1.073180 9 C 2.944266 3.626913 2.786833 2.842105 2.780276 10 H 3.627354 4.467554 3.295270 2.983654 3.288407 11 C 2.779874 3.287599 3.262604 3.525616 2.183411 12 H 2.845757 2.985761 3.532689 4.070370 2.506166 13 C 2.786420 3.294447 2.201844 2.511229 3.262595 14 H 3.553825 4.109058 2.598535 2.643445 4.122929 15 H 3.554585 4.108543 4.126713 4.224010 2.588665 16 H 2.841044 2.982037 2.510677 3.169485 3.525062 6 7 8 9 10 6 H 0.000000 7 H 4.257849 0.000000 8 H 1.809935 3.760651 0.000000 9 C 3.554770 3.554010 2.846769 0.000000 10 H 4.109161 4.109683 2.987329 1.075995 0.000000 11 C 2.588484 4.122724 2.506683 1.384655 2.115705 12 H 2.645394 4.226220 3.175308 2.129503 3.058984 13 C 4.126502 2.598342 3.533196 1.379150 2.112057 14 H 5.068625 2.750665 4.227009 2.131081 2.436777 15 H 2.748859 5.068623 2.646154 2.133637 2.437937 16 H 4.223189 2.642640 4.070334 2.127374 3.058213 11 12 13 14 15 11 C 0.000000 12 H 1.073169 0.000000 13 C 2.415938 2.703989 0.000000 14 H 3.383646 3.760375 1.074387 0.000000 15 H 1.074564 1.809929 3.381382 4.257962 0.000000 16 H 2.704088 2.549952 1.072880 1.811022 3.759042 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): 4.5628230 3.6748037 2.3342671 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 227.8294672396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615535377 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000576018 0.000691964 0.000012391 2 1 -0.000028891 0.000023864 0.000023688 3 6 0.007988045 -0.000397340 -0.002228175 4 1 0.000260363 -0.000027917 -0.000098111 5 6 0.012628031 -0.000280115 -0.002781565 6 1 0.000188800 0.000053055 0.000021388 7 1 0.000150747 -0.000043368 -0.000005764 8 1 0.000065580 -0.000019752 -0.000036550 9 6 -0.000638405 0.000692855 -0.000015560 10 1 0.000026627 0.000024258 -0.000023587 11 6 -0.012613446 -0.000281221 0.002787334 12 1 -0.000046033 -0.000029923 0.000028688 13 6 -0.007973766 -0.000398531 0.002232691 14 1 -0.000153281 -0.000045089 0.000010247 15 1 -0.000191099 0.000054559 -0.000017662 16 1 -0.000239290 -0.000017300 0.000090546 ------------------------------------------------------------------- Cartesian Forces: Max 0.012628031 RMS 0.003142025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000044208 Magnitude of corrector gradient = 0.0217992996 Magnitude of analytic gradient = 0.0217685896 Magnitude of difference = 0.0017788329 Angle between gradients (degrees)= 4.6793 Pt 1 Step number 10 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 -1.440141 0.000973 -0.304816 2 1 0 -1.803408 0.000301 -1.317640 3 6 0 -1.071050 1.207506 0.253399 4 1 0 -0.894066 1.274990 1.309458 5 6 0 -1.064025 -1.208531 0.252563 6 1 0 -1.357274 -2.128950 -0.217995 7 1 0 -1.357941 2.129001 -0.218666 8 1 0 -0.896414 -1.275523 1.310401 9 6 0 1.440442 0.001021 0.304764 10 1 0 1.804313 0.000359 1.317363 11 6 0 1.063940 -1.208440 -0.252513 12 1 0 0.895737 -1.275213 -1.310260 13 6 0 1.070871 1.207486 -0.253348 14 1 0 1.357934 2.129108 0.218364 15 1 0 1.357412 -2.128960 0.217707 16 1 0 0.893257 1.274727 -1.309305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075999 0.000000 3 C 1.379694 2.112310 0.000000 4 H 2.127721 3.058329 1.072911 0.000000 5 C 1.383848 2.115065 2.416048 2.704402 0.000000 6 H 2.133302 2.437615 3.381727 3.759586 1.074519 7 H 2.131357 2.436709 1.074386 1.810987 3.383425 8 H 2.129321 3.058915 2.704291 2.550515 1.073128 9 C 2.944376 3.626949 2.786725 2.842945 2.781744 10 H 3.627389 4.467537 3.294987 2.984292 3.289769 11 C 2.781338 3.288956 3.263576 3.527176 2.187085 12 H 2.845328 2.985359 3.532304 4.070608 2.507495 13 C 2.786307 3.294160 2.201049 2.511553 3.263567 14 H 3.554138 4.109161 2.598179 2.644145 4.123941 15 H 3.554708 4.108749 4.126828 4.224684 2.590707 16 H 2.841864 2.982655 2.510988 3.170559 3.526607 6 7 8 9 10 6 H 0.000000 7 H 4.257952 0.000000 8 H 1.810172 3.760564 0.000000 9 C 3.554894 3.554325 2.846361 0.000000 10 H 4.109369 4.109788 2.986947 1.075993 0.000000 11 C 2.590523 4.123733 2.508026 1.383875 2.115150 12 H 2.645367 4.226029 3.174850 2.129268 3.058921 13 C 4.126614 2.597984 3.532826 1.379721 2.112399 14 H 5.068907 2.750813 4.226836 2.131437 2.436929 15 H 2.749428 5.068905 2.646142 2.133376 2.437819 16 H 4.223845 2.643326 4.070573 2.127665 3.058337 11 12 13 14 15 11 C 0.000000 12 H 1.073116 0.000000 13 C 2.415936 2.703984 0.000000 14 H 3.383398 3.760282 1.074385 0.000000 15 H 1.074519 1.810169 3.381697 4.258068 0.000000 16 H 2.704083 2.549942 1.072900 1.810985 3.759295 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): 4.5625800 3.6725848 2.3334094 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 227.8062985623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615457897 A.U. after 9 cycles Convg = 0.9450D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000476178 0.000524426 0.000013686 2 1 -0.000023968 0.000018023 0.000018727 3 6 0.008671815 -0.000301021 -0.002318844 4 1 0.000215010 -0.000023832 -0.000085816 5 6 0.012176452 -0.000211406 -0.002730783 6 1 0.000159858 0.000054702 0.000021800 7 1 0.000129894 -0.000046609 0.000001535 8 1 0.000062472 -0.000013961 -0.000037905 9 6 -0.000540095 0.000525534 -0.000017322 10 1 0.000022352 0.000018460 -0.000018786 11 6 -0.012162116 -0.000211307 0.002737584 12 1 -0.000042184 -0.000024698 0.000029515 13 6 -0.008657750 -0.000303579 0.002324586 14 1 -0.000132576 -0.000048280 0.000002689 15 1 -0.000162263 0.000056170 -0.000018330 16 1 -0.000193078 -0.000012621 0.000077664 ------------------------------------------------------------------- Cartesian Forces: Max 0.012176452 RMS 0.003141196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000029774 Magnitude of corrector gradient = 0.0216375934 Magnitude of analytic gradient = 0.0217628412 Magnitude of difference = 0.0015068708 Angle between gradients (degrees)= 3.9657 Pt 1 Step number 11 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 -1.440182 0.000710 -0.304816 2 1 0 -1.803384 0.000204 -1.317660 3 6 0 -1.070785 1.207638 0.253440 4 1 0 -0.894556 1.275081 1.309641 5 6 0 -1.065543 -1.208404 0.252827 6 1 0 -1.357488 -2.129018 -0.218065 7 1 0 -1.358005 2.129027 -0.218618 8 1 0 -0.896182 -1.275438 1.310340 9 6 0 1.440487 0.000758 0.304764 10 1 0 1.804292 0.000262 1.317384 11 6 0 1.065457 -1.208313 -0.252778 12 1 0 0.895491 -1.275121 -1.310195 13 6 0 1.070605 1.207618 -0.253389 14 1 0 1.357999 2.129134 0.218313 15 1 0 1.357628 -2.129029 0.217775 16 1 0 0.893733 1.274811 -1.309486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.380138 2.112571 0.000000 4 H 2.127957 3.058430 1.072924 0.000000 5 C 1.383213 2.114610 2.416048 2.704402 0.000000 6 H 2.133098 2.437523 3.381981 3.759799 1.074478 7 H 2.131646 2.436831 1.074379 1.810962 3.383229 8 H 2.129135 3.058866 2.704291 2.550520 1.073084 9 C 2.944459 3.626976 2.786697 2.843607 2.782976 10 H 3.627416 4.467525 3.294814 2.984796 3.290913 11 C 2.782565 3.290097 3.264446 3.528463 2.190159 12 H 2.844978 2.985035 3.532037 4.070791 2.508613 13 C 2.786274 3.293985 2.200552 2.511867 3.264437 14 H 3.554387 4.109245 2.597957 2.644694 4.124792 15 H 3.554803 4.108916 4.126961 4.225218 2.592399 16 H 2.842508 2.983141 2.511290 3.171404 3.527881 6 7 8 9 10 6 H 0.000000 7 H 4.258045 0.000000 8 H 1.810366 3.760502 0.000000 9 C 3.554991 3.554576 2.846029 0.000000 10 H 4.109536 4.109874 2.986640 1.075990 0.000000 11 C 2.592213 4.124581 2.509157 1.383240 2.114696 12 H 2.645336 4.225873 3.174475 2.129080 3.058871 13 C 4.126746 2.597759 3.532573 1.380166 2.112661 14 H 5.069138 2.750924 4.226697 2.131728 2.437054 15 H 2.749875 5.069136 2.646125 2.133173 2.437730 16 H 4.224364 2.643861 4.070756 2.127899 3.058438 11 12 13 14 15 11 C 0.000000 12 H 1.073072 0.000000 13 C 2.415937 2.703978 0.000000 14 H 3.383203 3.760213 1.074379 0.000000 15 H 1.074477 1.810364 3.381951 4.258163 0.000000 16 H 2.704076 2.549933 1.072912 1.810962 3.759502 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): 4.5623667 3.6706223 2.3326500 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 227.7860468944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615393698 A.U. after 9 cycles Convg = 0.8183D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000380857 0.000391139 0.000013254 2 1 -0.000019132 0.000013262 0.000013743 3 6 0.009234862 -0.000222035 -0.002392842 4 1 0.000174778 -0.000020663 -0.000073988 5 6 0.011833650 -0.000158998 -0.002691034 6 1 0.000131430 0.000054823 0.000021663 7 1 0.000108108 -0.000048193 0.000007262 8 1 0.000056007 -0.000009073 -0.000037435 9 6 -0.000446278 0.000392457 -0.000017460 10 1 0.000018184 0.000013746 -0.000013879 11 6 -0.011819496 -0.000157643 0.002699167 12 1 -0.000035059 -0.000020399 0.000028273 13 6 -0.009220945 -0.000226017 0.002400065 14 1 -0.000110948 -0.000049821 -0.000003333 15 1 -0.000133954 0.000056256 -0.000018494 16 1 -0.000152065 -0.000008841 0.000065038 ------------------------------------------------------------------- Cartesian Forces: Max 0.011833650 RMS 0.003152390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000018324 Magnitude of corrector gradient = 0.0216293973 Magnitude of analytic gradient = 0.0218404005 Magnitude of difference = 0.0012290524 Angle between gradients (degrees)= 3.1923 Pt 1 Step number 12 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 -1.440210 0.000506 -0.304817 2 1 0 -1.803368 0.000129 -1.317674 3 6 0 -1.070627 1.207740 0.253483 4 1 0 -0.894926 1.275152 1.309781 5 6 0 -1.066765 -1.208305 0.253043 6 1 0 -1.357645 -2.129073 -0.218121 7 1 0 -1.358045 2.129050 -0.218584 8 1 0 -0.895994 -1.275372 1.310290 9 6 0 1.440518 0.000555 0.304764 10 1 0 1.804277 0.000187 1.317398 11 6 0 1.066679 -1.208214 -0.252994 12 1 0 0.895290 -1.275050 -1.310141 13 6 0 1.070447 1.207720 -0.253432 14 1 0 1.358040 2.129158 0.218276 15 1 0 1.357786 -2.129084 0.217829 16 1 0 0.894090 1.274876 -1.309624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.380472 2.112763 0.000000 4 H 2.128141 3.058508 1.072931 0.000000 5 C 1.382712 2.114249 2.416049 2.704401 0.000000 6 H 2.132942 2.437455 3.382176 3.759966 1.074439 7 H 2.131874 2.436927 1.074369 1.810945 3.383078 8 H 2.128992 3.058827 2.704290 2.550525 1.073048 9 C 2.944518 3.626997 2.786715 2.844109 2.783970 10 H 3.627434 4.467517 3.294719 2.985178 3.291837 11 C 2.783556 3.291019 3.265184 3.529485 2.192637 12 H 2.844694 2.984777 3.531855 4.070921 2.509514 13 C 2.786289 3.293888 2.200264 2.512145 3.265176 14 H 3.554573 4.109308 2.597821 2.645102 4.125476 15 H 3.554869 4.109040 4.127088 4.225624 2.593747 16 H 2.842993 2.983508 2.511557 3.172043 3.528891 6 7 8 9 10 6 H 0.000000 7 H 4.258123 0.000000 8 H 1.810516 3.760457 0.000000 9 C 3.555059 3.554764 2.845762 0.000000 10 H 4.109662 4.109937 2.986397 1.075987 0.000000 11 C 2.593558 4.125264 2.510070 1.382741 2.114336 12 H 2.645294 4.225744 3.174171 2.128934 3.058831 13 C 4.126871 2.597621 3.532402 1.380502 2.112854 14 H 5.069312 2.750994 4.226582 2.131956 2.437153 15 H 2.750203 5.069310 2.646095 2.133018 2.437664 16 H 4.224755 2.644256 4.070886 2.128081 3.058515 11 12 13 14 15 11 C 0.000000 12 H 1.073034 0.000000 13 C 2.415937 2.703972 0.000000 14 H 3.383052 3.760164 1.074368 0.000000 15 H 1.074439 1.810516 3.382147 4.258243 0.000000 16 H 2.704069 2.549926 1.072918 1.810946 3.759663 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): 4.5621914 3.6689768 2.3320128 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 227.7693108148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.615341975 A.U. after 9 cycles Convg = 0.6735D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.000295069 0.000288511 0.000011702 2 1 -0.000014643 0.000009525 0.000008976 3 6 0.009683145 -0.000160593 -0.002450766 4 1 0.000140639 -0.000018304 -0.000062695 5 6 0.011582338 -0.000118905 -0.002659918 6 1 0.000104781 0.000052445 0.000020331 7 1 0.000086809 -0.000047399 0.000010849 8 1 0.000047854 -0.000005058 -0.000035556 9 6 -0.000361911 0.000290011 -0.000016575 10 1 0.000014347 0.000010049 -0.000009078 11 6 -0.011568248 -0.000116347 0.002669769 12 1 -0.000026369 -0.000016979 0.000025269 13 6 -0.009669277 -0.000165960 0.002459807 14 1 -0.000089807 -0.000049005 -0.000007245 15 1 -0.000107438 0.000053885 -0.000017500 16 1 -0.000117290 -0.000005877 0.000052630 ------------------------------------------------------------------- Cartesian Forces: Max 0.011582338 RMS 0.003169042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000010442 Magnitude of corrector gradient = 0.0217176754 Magnitude of analytic gradient = 0.0219557642 Magnitude of difference = 0.0009702014 Angle between gradients (degrees)= 2.4680 Pt 1 Step number 13 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 = 0.02574 NET REACTION COORDINATE UP TO THIS POINT = 0.02574 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 13 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 -1.438138 0.001494 -0.304891 2 1 0 -1.804747 0.002302 -1.316590 3 6 0 -1.049938 1.206922 0.248094 4 1 0 -0.876619 1.273126 1.305010 5 6 0 -1.042426 -1.208339 0.247380 6 1 0 -1.347750 -2.128175 -0.219051 7 1 0 -1.350892 2.128060 -0.218931 8 1 0 -0.897683 -1.277049 1.309807 9 6 0 1.438289 0.001546 0.304830 10 1 0 1.805426 0.002373 1.316366 11 6 0 1.042374 -1.208264 -0.247324 12 1 0 0.897729 -1.277104 -1.309906 13 6 0 1.049792 1.206913 -0.248041 14 1 0 1.350766 2.128098 0.218852 15 1 0 1.347772 -2.128129 0.218961 16 1 0 0.876564 1.273246 -1.305082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076075 0.000000 3 C 1.381863 2.114020 0.000000 4 H 2.127001 3.057646 1.073077 0.000000 5 C 1.387548 2.119620 2.415273 2.702544 0.000000 6 H 2.133314 2.439748 3.380796 3.756803 1.075582 7 H 2.130090 2.435095 1.075723 1.810591 3.382921 8 H 2.129323 3.058997 2.705647 2.550266 1.074441 9 C 2.940339 3.625781 2.765398 2.824195 2.760629 10 H 3.626180 4.468312 3.277995 2.967879 3.273961 11 C 2.760392 3.273361 3.233625 3.499938 2.142691 12 H 2.846250 2.990033 3.520107 4.060760 2.488789 13 C 2.765152 3.277389 2.157549 2.475361 3.233615 14 H 3.546088 4.102908 2.571537 2.621442 4.106093 15 H 3.545562 4.103051 4.107606 4.206655 2.561224 16 H 2.824107 2.967299 2.475513 3.144237 3.500132 6 7 8 9 10 6 H 0.000000 7 H 4.256236 0.000000 8 H 1.806760 3.759947 0.000000 9 C 3.545726 3.546254 2.846322 0.000000 10 H 4.103566 4.103416 2.990612 1.076102 0.000000 11 C 2.561196 4.106042 2.488616 1.387538 2.119674 12 H 2.637510 4.223939 3.175910 2.129442 3.059131 13 C 4.107537 2.571506 3.519889 1.381849 2.114064 14 H 5.058617 2.736898 4.223829 2.130089 2.435151 15 H 2.730877 5.058624 2.637490 2.133326 2.439832 16 H 4.206744 2.621448 4.060739 2.127104 3.057759 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 C 2.415188 2.705739 0.000000 14 H 3.382859 3.760019 1.075712 0.000000 15 H 1.075566 1.806714 3.380737 4.256228 0.000000 16 H 2.702634 2.550442 1.073193 1.810528 3.756872 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): 4.5710192 3.7433115 2.3608129 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 228.5489978586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.616999831 A.U. after 11 cycles Convg = 0.3921D-08 -V/T = 2.0022 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 Calling FoFJK, ICntrl= 2147 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 0.003213178 0.001122940 0.000135159 2 1 -0.000122979 -0.000157913 0.000164503 3 6 0.004403443 -0.000712334 -0.001552621 4 1 0.000035092 0.000177212 -0.000043936 5 6 0.009382434 -0.000535278 -0.002067383 6 1 0.000670435 0.000328589 -0.000072818 7 1 0.001031249 -0.000364494 0.000330735 8 1 0.001084630 0.000141550 -0.000778802 9 6 -0.003224563 0.001118415 -0.000104281 10 1 0.000092060 -0.000158437 -0.000175963 11 6 -0.009359893 -0.000584110 0.001930606 12 1 -0.001093683 0.000165216 0.000885175 13 6 -0.004378379 -0.000657416 0.001439472 14 1 -0.001025063 -0.000359322 -0.000312294 15 1 -0.000662766 0.000321190 0.000093973 16 1 -0.000045195 0.000154192 0.000128476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009382434 RMS 0.002323918 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 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 -1.436591 0.001603 -0.304760 2 1 0 -1.804632 0.000682 -1.315901 3 6 0 -1.051814 1.206699 0.248606 4 1 0 -0.882657 1.274690 1.306242 5 6 0 -1.041357 -1.208395 0.247284 6 1 0 -1.346242 -2.127893 -0.219163 7 1 0 -1.346889 2.128192 -0.219458 8 1 0 -0.887951 -1.276014 1.307567 9 6 0 1.436783 0.001652 0.304706 10 1 0 1.805304 0.000743 1.315671 11 6 0 1.041320 -1.208326 -0.247245 12 1 0 0.887635 -1.275884 -1.307490 13 6 0 1.051683 1.206700 -0.248564 14 1 0 1.346841 2.128257 0.219322 15 1 0 1.346345 -2.127867 0.219027 16 1 0 0.882249 1.274618 -1.306170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076039 0.000000 3 C 1.380769 2.113976 0.000000 4 H 2.126716 3.057576 1.073234 0.000000 5 C 1.387464 2.118490 2.415117 2.704124 0.000000 6 H 2.133130 2.437988 3.380089 3.757572 1.075177 7 H 2.130188 2.436804 1.074849 1.808794 3.382899 8 H 2.129063 3.058241 2.704093 2.550710 1.073455 9 C 2.937299 3.623967 2.765574 2.829046 2.758385 10 H 3.624318 4.467305 3.279647 2.974587 3.272147 11 C 2.758130 3.271570 3.234104 3.504337 2.140585 12 H 2.835396 2.979597 3.513704 4.058443 2.478485 13 C 2.765307 3.279058 2.161452 2.482683 3.234094 14 H 3.541865 4.100642 2.569761 2.623096 4.103354 15 H 3.543124 4.100656 4.107477 4.210449 2.558779 16 H 2.828498 2.973607 2.482445 3.152711 3.504116 6 7 8 9 10 6 H 0.000000 7 H 4.256085 0.000000 8 H 1.807383 3.759128 0.000000 9 C 3.543251 3.541998 2.835939 0.000000 10 H 4.101104 4.101095 2.980570 1.076038 0.000000 11 C 2.558681 4.103251 2.478732 1.387475 2.118543 12 H 2.626896 4.214813 3.160891 2.129047 3.058246 13 C 4.107362 2.569658 3.513915 1.380780 2.114027 14 H 5.055668 2.729232 4.215167 2.130218 2.436901 15 H 2.728009 5.055671 2.627290 2.133160 2.438084 16 H 4.210087 2.622706 4.058442 2.126705 3.057587 11 12 13 14 15 11 C 0.000000 12 H 1.073454 0.000000 13 C 2.415049 2.703972 0.000000 14 H 3.382871 3.759016 1.074850 0.000000 15 H 1.075177 1.807358 3.380060 4.256124 0.000000 16 H 2.704004 2.550508 1.073243 1.808776 3.757461 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): 4.5716334 3.7464972 2.3621038 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 228.6195115654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617061188 A.U. after 10 cycles Convg = 0.6782D-08 -V/T = 2.0021 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 Calling FoFJK, ICntrl= 2147 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 0.002254429 0.000766174 -0.000067102 2 1 -0.000008130 0.000026114 0.000077919 3 6 0.004714518 -0.000586112 -0.001279140 4 1 0.000500764 -0.000021424 -0.000195724 5 6 0.010299369 -0.000196192 -0.002218042 6 1 0.000508623 0.000081241 0.000003412 7 1 0.000461058 -0.000020140 -0.000083133 8 1 0.000339743 -0.000049447 -0.000013458 9 6 -0.002287733 0.000765949 0.000070180 10 1 -0.000002220 0.000025944 -0.000076677 11 6 -0.010283728 -0.000208552 0.002214100 12 1 -0.000333955 -0.000051193 0.000012132 13 6 -0.004697974 -0.000572793 0.001266620 14 1 -0.000461310 -0.000020977 0.000086682 15 1 -0.000508582 0.000081492 0.000000094 16 1 -0.000494873 -0.000020083 0.000202135 ------------------------------------------------------------------- Cartesian Forces: Max 0.010299369 RMS 0.002429154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024607 Magnitude of corrector gradient = 0.0165349790 Magnitude of analytic gradient = 0.0168296694 Magnitude of difference = 0.0018042219 Angle between gradients (degrees)= 6.1166 Pt 2 Step number 2 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 -1.436301 0.001872 -0.304811 2 1 0 -1.804257 0.000843 -1.315965 3 6 0 -1.053062 1.206582 0.248884 4 1 0 -0.881599 1.274559 1.306032 5 6 0 -1.040877 -1.208529 0.247345 6 1 0 -1.345911 -2.127923 -0.219137 7 1 0 -1.346909 2.128263 -0.219553 8 1 0 -0.888778 -1.276185 1.307961 9 6 0 1.436494 0.001921 0.304758 10 1 0 1.804917 0.000904 1.315741 11 6 0 1.040838 -1.208461 -0.247305 12 1 0 0.888466 -1.276048 -1.307893 13 6 0 1.052930 1.206583 -0.248843 14 1 0 1.346859 2.128331 0.219411 15 1 0 1.346012 -2.127900 0.218995 16 1 0 0.881177 1.274479 -1.305953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 C 1.380136 2.113493 0.000000 4 H 2.126556 3.057535 1.073118 0.000000 5 C 1.387915 2.118789 2.415142 2.704056 0.000000 6 H 2.133433 2.438187 3.379900 3.757474 1.075144 7 H 2.129976 2.436638 1.074837 1.809069 3.383169 8 H 2.129377 3.058413 2.704212 2.550755 1.073600 9 C 2.936754 3.623426 2.766264 2.827669 2.757871 10 H 3.623766 4.466768 3.280226 2.973156 3.271504 11 C 2.757613 3.270935 3.234664 3.503428 2.139676 12 H 2.836158 2.980147 3.515187 4.058489 2.479050 13 C 2.765996 3.279646 2.164009 2.482873 3.234656 14 H 3.541556 4.100381 2.571014 2.622155 4.103255 15 H 3.542819 4.100225 4.107945 4.209587 2.557984 16 H 2.827104 2.972172 2.482621 3.151166 3.503192 6 7 8 9 10 6 H 0.000000 7 H 4.256186 0.000000 8 H 1.807334 3.759448 0.000000 9 C 3.542948 3.541689 2.836699 0.000000 10 H 4.100667 4.100828 2.981109 1.076022 0.000000 11 C 2.557885 4.103149 2.479285 1.387927 2.118843 12 H 2.627455 4.215533 3.162481 2.129362 3.058422 13 C 4.107828 2.570910 3.515396 1.380147 2.113544 14 H 5.055594 2.729299 4.215892 2.130009 2.436740 15 H 2.727345 5.055597 2.627841 2.133466 2.438288 16 H 4.209208 2.621751 4.058470 2.126540 3.057543 11 12 13 14 15 11 C 0.000000 12 H 1.073607 0.000000 13 C 2.415075 2.704089 0.000000 14 H 3.383142 3.759332 1.074837 0.000000 15 H 1.075144 1.807314 3.379873 4.256231 0.000000 16 H 2.703927 2.550539 1.073122 1.809049 3.757355 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): 4.5712979 3.7459447 2.3619273 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 228.6143838452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617062511 A.U. after 9 cycles Convg = 0.7622D-08 -V/T = 2.0021 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 Calling FoFJK, ICntrl= 2147 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 0.002080262 0.000954513 -0.000036165 2 1 -0.000004303 0.000026723 0.000064025 3 6 0.004349650 -0.000660028 -0.001311822 4 1 0.000447436 -0.000018032 -0.000142627 5 6 0.010926116 -0.000302899 -0.002231524 6 1 0.000456524 0.000072086 -0.000004256 7 1 0.000437458 -0.000033650 -0.000057966 8 1 0.000318226 -0.000038424 -0.000096303 9 6 -0.002115172 0.000954094 0.000040523 10 1 -0.000005093 0.000026679 -0.000063212 11 6 -0.010910492 -0.000313886 0.002220448 12 1 -0.000311945 -0.000040358 0.000101020 13 6 -0.004333635 -0.000649055 0.001301368 14 1 -0.000437494 -0.000034075 0.000062023 15 1 -0.000456525 0.000072296 0.000008288 16 1 -0.000441013 -0.000015983 0.000146180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010926116 RMS 0.002510825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000032694 Magnitude of corrector gradient = 0.0169261021 Magnitude of analytic gradient = 0.0173955028 Magnitude of difference = 0.0016558823 Angle between gradients (degrees)= 5.3042 Pt 2 Step number 3 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 -1.436460 0.002098 -0.304816 2 1 0 -1.804371 0.000980 -1.315985 3 6 0 -1.054153 1.206487 0.249028 4 1 0 -0.881251 1.274422 1.305902 5 6 0 -1.040563 -1.208654 0.247328 6 1 0 -1.346182 -2.127908 -0.219028 7 1 0 -1.347339 2.128285 -0.219520 8 1 0 -0.889587 -1.276282 1.308133 9 6 0 1.436654 0.002147 0.304764 10 1 0 1.805034 0.001041 1.315760 11 6 0 1.040523 -1.208586 -0.247289 12 1 0 0.889277 -1.276144 -1.308064 13 6 0 1.054020 1.206488 -0.248987 14 1 0 1.347289 2.128352 0.219379 15 1 0 1.346282 -2.127884 0.218887 16 1 0 0.880830 1.274341 -1.305822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 C 1.379657 2.113135 0.000000 4 H 2.126377 3.057466 1.073077 0.000000 5 C 1.388351 2.119095 2.415180 2.704002 0.000000 6 H 2.133644 2.438322 3.379726 3.757316 1.075137 7 H 2.129762 2.436502 1.074805 1.809207 3.383374 8 H 2.129538 3.058468 2.704243 2.550719 1.073627 9 C 2.937069 3.623682 2.767248 2.827303 2.757887 10 H 3.624024 4.466977 3.281154 2.972831 3.271441 11 C 2.757627 3.270868 3.235208 3.502991 2.139057 12 H 2.837157 2.981081 3.516378 4.058691 2.479532 13 C 2.766978 3.280570 2.166198 2.483459 3.235200 14 H 3.541892 4.100734 2.572478 2.622236 4.103441 15 H 3.543267 4.100550 4.108653 4.209417 2.557894 16 H 2.826738 2.971844 2.483208 3.150560 3.502755 6 7 8 9 10 6 H 0.000000 7 H 4.256193 0.000000 8 H 1.807199 3.759566 0.000000 9 C 3.543398 3.542026 2.837698 0.000000 10 H 4.100995 4.101183 2.982045 1.076020 0.000000 11 C 2.557794 4.103335 2.479767 1.388364 2.119150 12 H 2.628455 4.216339 3.163676 2.129522 3.058474 13 C 4.108536 2.572373 3.516587 1.379669 2.113187 14 H 5.055961 2.730138 4.216697 2.129795 2.436603 15 H 2.727844 5.055964 2.628839 2.133676 2.438423 16 H 4.209038 2.621833 4.058672 2.126359 3.057473 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 C 2.415112 2.704117 0.000000 14 H 3.383347 3.759448 1.074805 0.000000 15 H 1.075137 1.807179 3.379699 4.256237 0.000000 16 H 2.703871 2.550500 1.073079 1.809186 3.757196 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): 4.5711607 3.7443186 2.3612818 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 228.5964089736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617056436 A.U. after 9 cycles Convg = 0.3768D-08 -V/T = 2.0021 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 Calling FoFJK, ICntrl= 2147 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 0.002082141 0.001071748 -0.000040655 2 1 -0.000008126 0.000025260 0.000063534 3 6 0.004012211 -0.000725857 -0.001261325 4 1 0.000445563 -0.000017406 -0.000138162 5 6 0.011357297 -0.000356626 -0.002292341 6 1 0.000454016 0.000064062 -0.000015131 7 1 0.000440316 -0.000024088 -0.000063204 8 1 0.000325862 -0.000036752 -0.000095365 9 6 -0.002117699 0.001071326 0.000044104 10 1 -0.000001318 0.000025200 -0.000062253 11 6 -0.011340745 -0.000367293 0.002283360 12 1 -0.000320062 -0.000038952 0.000098453 13 6 -0.003995295 -0.000715263 0.001252555 14 1 -0.000440444 -0.000024483 0.000067030 15 1 -0.000454106 0.000064257 0.000018920 16 1 -0.000439610 -0.000015133 0.000140480 ------------------------------------------------------------------- Cartesian Forces: Max 0.011357297 RMS 0.002570665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000016815 Magnitude of corrector gradient = 0.0174119176 Magnitude of analytic gradient = 0.0178100862 Magnitude of difference = 0.0012021210 Angle between gradients (degrees)= 3.6911 Pt 2 Step number 4 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 = 0.30624 NET REACTION COORDINATE UP TO THIS POINT = 0.33198 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 4 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 -1.432264 0.004767 -0.304895 2 1 0 -1.803930 0.001733 -1.314740 3 6 0 -1.042370 1.204802 0.245372 4 1 0 -0.869739 1.273909 1.302369 5 6 0 -1.010363 -1.209621 0.241342 6 1 0 -1.335359 -2.126662 -0.219246 7 1 0 -1.337400 2.127587 -0.221168 8 1 0 -0.883106 -1.277204 1.306474 9 6 0 1.432353 0.004816 0.304846 10 1 0 1.804418 0.001797 1.314552 11 6 0 1.010358 -1.209566 -0.241305 12 1 0 0.883092 -1.277210 -1.306486 13 6 0 1.042273 1.204815 -0.245336 14 1 0 1.337322 2.127628 0.221127 15 1 0 1.335431 -2.126616 0.219196 16 1 0 0.869632 1.273978 -1.302367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 C 1.376552 2.112178 0.000000 4 H 2.123784 3.056208 1.073229 0.000000 5 C 1.396823 2.125681 2.414639 2.704344 0.000000 6 H 2.135350 2.439208 3.376443 3.754464 1.076443 7 H 2.126587 2.435734 1.075283 1.807938 3.384941 8 H 2.131088 3.058490 2.704008 2.551151 1.074834 9 C 2.928791 3.618922 2.750956 2.811633 2.728690 10 H 3.619217 4.464678 3.270255 2.961340 3.246891 11 C 2.728562 3.246494 3.206201 3.476398 2.077561 12 H 2.829757 2.975879 3.503720 4.048055 2.446530 13 C 2.750817 3.269847 2.141619 2.460885 3.206192 14 H 3.529001 4.092161 2.552475 2.601738 4.080351 15 H 3.532365 4.091261 4.093040 4.195189 2.518753 16 H 2.811507 2.960860 2.460901 3.132102 3.476446 6 7 8 9 10 6 H 0.000000 7 H 4.254250 0.000000 8 H 1.803867 3.759345 0.000000 9 C 3.532435 3.529076 2.829873 0.000000 10 H 4.091586 4.092485 2.976356 1.076080 0.000000 11 C 2.518718 4.080314 2.446508 1.396812 2.125706 12 H 2.612506 4.207273 3.153889 2.131119 3.058519 13 C 4.092989 2.552437 3.503658 1.376539 2.112195 14 H 5.043425 2.711045 4.207274 2.126587 2.435757 15 H 2.706539 5.043430 2.612582 2.135353 2.439241 16 H 4.195174 2.601659 4.048045 2.123808 3.056228 11 12 13 14 15 11 C 0.000000 12 H 1.074887 0.000000 13 C 2.414596 2.704039 0.000000 14 H 3.384910 3.759368 1.075280 0.000000 15 H 1.076436 1.803831 3.376413 4.254245 0.000000 16 H 2.704375 2.551226 1.073267 1.807896 3.754485 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): 4.5792091 3.8205505 2.3904012 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 229.4153382746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.618691366 A.U. after 11 cycles Convg = 0.3387D-08 -V/T = 2.0021 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 Calling FoFJK, ICntrl= 2147 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 0.003667839 0.002516414 -0.000142425 2 1 -0.000022078 0.000107094 0.000143849 3 6 -0.004087047 -0.001420297 0.000072031 4 1 0.001058445 -0.000068061 -0.000373794 5 6 0.013316295 -0.001285897 -0.001919929 6 1 0.000941584 0.000329865 0.000146981 7 1 0.000775635 -0.000068485 -0.000122402 8 1 0.000251011 -0.000110074 -0.000385599 9 6 -0.003664828 0.002513301 0.000162410 10 1 0.000003162 0.000106665 -0.000144317 11 6 -0.013306191 -0.001312711 0.001863688 12 1 -0.000256409 -0.000101145 0.000422480 13 6 0.004098426 -0.001389118 -0.000117804 14 1 -0.000772355 -0.000067841 0.000130543 15 1 -0.000938111 0.000327196 -0.000136809 16 1 -0.001065379 -0.000076907 0.000401097 ------------------------------------------------------------------- Cartesian Forces: Max 0.013316295 RMS 0.003056187 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 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 -1.431453 0.005754 -0.304956 2 1 0 -1.803392 0.002113 -1.314589 3 6 0 -1.048127 1.204288 0.246563 4 1 0 -0.866070 1.273738 1.301691 5 6 0 -1.009367 -1.210097 0.241657 6 1 0 -1.332363 -2.126823 -0.219642 7 1 0 -1.334576 2.128220 -0.222175 8 1 0 -0.882004 -1.277694 1.306294 9 6 0 1.431561 0.005802 0.304909 10 1 0 1.803815 0.002175 1.314432 11 6 0 1.009363 -1.210046 -0.241623 12 1 0 0.881908 -1.277673 -1.306278 13 6 0 1.048030 1.204305 -0.246530 14 1 0 1.334507 2.128267 0.222130 15 1 0 1.332443 -2.126779 0.219595 16 1 0 0.865882 1.273775 -1.301668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075969 0.000000 3 C 1.373897 2.110176 0.000000 4 H 2.123383 3.056226 1.072969 0.000000 5 C 1.398298 2.126459 2.414701 2.704375 0.000000 6 H 2.136582 2.439907 3.375564 3.754424 1.075875 7 H 2.126287 2.435875 1.074904 1.808812 3.386039 8 H 2.131962 3.058740 2.703860 2.551486 1.074357 9 C 2.927248 3.617693 2.754746 2.807195 2.727736 10 H 3.617925 4.463596 3.273987 2.957249 3.245680 11 C 2.727592 3.245331 3.209455 3.473939 2.075772 12 H 2.828686 2.974685 3.506634 4.045569 2.444911 13 C 2.754591 3.273625 2.153373 2.462841 3.209446 14 H 3.526105 4.090042 2.555637 2.595806 4.079069 15 H 3.530152 4.088931 4.094368 4.191409 2.514928 16 H 2.806966 2.956740 2.462779 3.126841 3.473907 6 7 8 9 10 6 H 0.000000 7 H 4.255044 0.000000 8 H 1.803420 3.760490 0.000000 9 C 3.530229 3.526186 2.828907 0.000000 10 H 4.089208 4.090321 2.975189 1.075975 0.000000 11 C 2.514884 4.079025 2.444973 1.398298 2.126486 12 H 2.608607 4.205732 3.152288 2.131983 3.058765 13 C 4.094314 2.555587 3.506652 1.373896 2.110197 14 H 5.041145 2.705811 4.205818 2.126294 2.435907 15 H 2.700763 5.041147 2.608761 2.136588 2.439940 16 H 4.191315 2.595650 4.045561 2.123402 3.056250 11 12 13 14 15 11 C 0.000000 12 H 1.074388 0.000000 13 C 2.414665 2.703863 0.000000 14 H 3.386018 3.760492 1.074903 0.000000 15 H 1.075873 1.803400 3.375542 4.255047 0.000000 16 H 2.704375 2.551502 1.072995 1.808791 3.754422 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): 4.5783349 3.8162932 2.3888200 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 229.3957950122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.618895308 A.U. after 10 cycles Convg = 0.5128D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002774646 0.002976769 -0.000081768 2 1 0.000003076 0.000122550 0.000048971 3 6 -0.004764743 -0.001580207 0.000183089 4 1 0.000802944 -0.000101095 -0.000311962 5 6 0.016043510 -0.001336833 -0.002449240 6 1 0.000469937 0.000079285 0.000092861 7 1 0.000329547 -0.000023792 -0.000101774 8 1 -0.000121743 -0.000135927 0.000047375 9 6 -0.002788442 0.002975597 0.000093781 10 1 -0.000014050 0.000122195 -0.000050440 11 6 -0.016033048 -0.001354816 0.002418097 12 1 0.000122526 -0.000131277 -0.000025992 13 6 0.004776258 -0.001560711 -0.000212739 14 1 -0.000328341 -0.000023907 0.000106215 15 1 -0.000468741 0.000078038 -0.000087825 16 1 -0.000803335 -0.000105869 0.000331350 ------------------------------------------------------------------- Cartesian Forces: Max 0.016043510 RMS 0.003582318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000555654 Magnitude of corrector gradient = 0.0210029598 Magnitude of analytic gradient = 0.0248190257 Magnitude of difference = 0.0077605707 Angle between gradients (degrees)= 17.0206 Pt 3 Step number 2 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 -1.431724 0.006256 -0.304978 2 1 0 -1.803453 0.002378 -1.314701 3 6 0 -1.051521 1.204115 0.247159 4 1 0 -0.866166 1.273450 1.301592 5 6 0 -1.009317 -1.210406 0.241863 6 1 0 -1.333889 -2.126823 -0.219151 7 1 0 -1.336465 2.128227 -0.222021 8 1 0 -0.884563 -1.277916 1.307024 9 6 0 1.431842 0.006304 0.304932 10 1 0 1.803903 0.002439 1.314536 11 6 0 1.009309 -1.210354 -0.241829 12 1 0 0.884432 -1.277872 -1.306997 13 6 0 1.051420 1.204131 -0.247127 14 1 0 1.336402 2.128277 0.221963 15 1 0 1.333973 -2.126783 0.219091 16 1 0 0.865937 1.273463 -1.301555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 C 1.372689 2.109260 0.000000 4 H 2.122900 3.055997 1.072844 0.000000 5 C 1.399188 2.127060 2.414895 2.704267 0.000000 6 H 2.137045 2.440126 3.375251 3.754102 1.075965 7 H 2.125727 2.435418 1.074852 1.809205 3.386544 8 H 2.132377 3.058913 2.704009 2.551438 1.074565 9 C 2.927798 3.618059 2.757749 2.807104 2.728299 10 H 3.618303 4.463843 3.276699 2.957178 3.245893 11 C 2.728144 3.245520 3.211820 3.474023 2.075767 12 H 2.831537 2.977218 3.510494 4.047045 2.447407 13 C 2.757581 3.276312 2.160249 2.465861 3.211812 14 H 3.527486 4.091389 2.560641 2.597621 4.080391 15 H 3.531796 4.090145 4.097102 4.192136 2.516202 16 H 2.806818 2.956598 2.465759 3.126749 3.473949 6 7 8 9 10 6 H 0.000000 7 H 4.255051 0.000000 8 H 1.803260 3.760851 0.000000 9 C 3.531877 3.527571 2.831808 0.000000 10 H 4.090439 4.091686 2.977786 1.075985 0.000000 11 C 2.516149 4.080339 2.447501 1.399192 2.127091 12 H 2.612484 4.208452 3.156335 2.132388 3.058930 13 C 4.097040 2.560582 3.510551 1.372691 2.109285 14 H 5.042907 2.709491 4.208585 2.125738 2.435459 15 H 2.703617 5.042909 2.612676 2.137056 2.440168 16 H 4.191989 2.597420 4.047032 2.122909 3.056012 11 12 13 14 15 11 C 0.000000 12 H 1.074586 0.000000 13 C 2.414858 2.703987 0.000000 14 H 3.386524 3.760830 1.074851 0.000000 15 H 1.075963 1.803242 3.375231 4.255062 0.000000 16 H 2.704241 2.551407 1.072861 1.809185 3.754077 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): 4.5774854 3.8097157 2.3862995 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 229.3219184445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.618964218 A.U. after 10 cycles Convg = 0.3082D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002628039 0.003264209 -0.000142919 2 1 0.000004785 0.000119459 0.000054811 3 6 -0.005413492 -0.001673190 0.000208696 4 1 0.000839890 -0.000096754 -0.000291114 5 6 0.017131591 -0.001607497 -0.002554847 6 1 0.000511898 0.000129091 0.000089158 7 1 0.000350422 -0.000018439 -0.000101404 8 1 -0.000073543 -0.000116067 -0.000064029 9 6 -0.002644887 0.003262934 0.000152385 10 1 -0.000014942 0.000119154 -0.000055271 11 6 -0.017120563 -0.001621895 0.002531865 12 1 0.000075381 -0.000113512 0.000078783 13 6 0.005425049 -0.001658043 -0.000230507 14 1 -0.000349388 -0.000018243 0.000105285 15 1 -0.000511133 0.000128122 -0.000084892 16 1 -0.000839107 -0.000099328 0.000304000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017131591 RMS 0.003837626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000235524 Magnitude of corrector gradient = 0.0241487143 Magnitude of analytic gradient = 0.0265878544 Magnitude of difference = 0.0050834881 Angle between gradients (degrees)= 10.0981 Pt 3 Step number 3 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 -1.431946 0.006428 -0.305019 2 1 0 -1.803709 0.002499 -1.314738 3 6 0 -1.053345 1.204083 0.247477 4 1 0 -0.866583 1.273298 1.301604 5 6 0 -1.009957 -1.210548 0.242028 6 1 0 -1.335059 -2.126745 -0.218900 7 1 0 -1.337898 2.128198 -0.221808 8 1 0 -0.885954 -1.277970 1.307243 9 6 0 1.432071 0.006476 0.304973 10 1 0 1.804185 0.002560 1.314563 11 6 0 1.009947 -1.210496 -0.241995 12 1 0 0.885788 -1.277905 -1.307203 13 6 0 1.053241 1.204099 -0.247445 14 1 0 1.337841 2.128252 0.221737 15 1 0 1.335148 -2.126709 0.218828 16 1 0 0.866313 1.273290 -1.301553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.372213 2.108878 0.000000 4 H 2.122695 3.055876 1.072778 0.000000 5 C 1.399416 2.127216 2.415027 2.704210 0.000000 6 H 2.137108 2.440118 3.375097 3.753891 1.075901 7 H 2.125483 2.435174 1.074797 1.809358 3.386727 8 H 2.132410 3.058866 2.704017 2.551348 1.074526 9 C 2.928256 3.618529 2.759504 2.807476 2.729214 10 H 3.618785 4.464317 3.278385 2.957692 3.246746 11 C 2.729050 3.246351 3.213557 3.474664 2.077087 12 H 2.832980 2.978739 3.512482 4.047878 2.449185 13 C 2.759327 3.277975 2.163945 2.467806 3.213549 14 H 3.528644 4.092544 2.563694 2.599335 4.081685 15 H 3.532916 4.091183 4.098768 4.192860 2.517818 16 H 2.807136 2.957042 2.467665 3.127195 3.474548 6 7 8 9 10 6 H 0.000000 7 H 4.254945 0.000000 8 H 1.803116 3.760882 0.000000 9 C 3.532999 3.528730 2.833300 0.000000 10 H 4.091491 4.092855 2.979372 1.075991 0.000000 11 C 2.517756 4.081625 2.449313 1.399422 2.127250 12 H 2.614784 4.210036 3.158228 2.132409 3.058872 13 C 4.098697 2.563624 3.512578 1.372217 2.108906 14 H 5.044160 2.712253 4.210218 2.125498 2.435223 15 H 2.705848 5.044162 2.615015 2.137123 2.440168 16 H 4.192662 2.599089 4.047861 2.122692 3.055883 11 12 13 14 15 11 C 0.000000 12 H 1.074536 0.000000 13 C 2.414989 2.703972 0.000000 14 H 3.386709 3.760839 1.074797 0.000000 15 H 1.075900 1.803098 3.375080 4.254963 0.000000 16 H 2.704160 2.551275 1.072787 1.809340 3.753845 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): 4.5769870 3.8048953 2.3844308 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 229.2696539760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.618954652 A.U. after 10 cycles Convg = 0.1676D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002520932 0.003362645 -0.000172491 2 1 0.000015643 0.000115317 0.000055514 3 6 -0.005548543 -0.001721536 0.000207923 4 1 0.000857622 -0.000091570 -0.000272491 5 6 0.017574645 -0.001644235 -0.002652229 6 1 0.000522801 0.000091147 0.000054921 7 1 0.000369948 0.000003542 -0.000115839 8 1 -0.000033033 -0.000114507 -0.000030091 9 6 -0.002540075 0.003361606 0.000178976 10 1 -0.000024898 0.000115046 -0.000054494 11 6 -0.017563360 -0.001655514 0.002639153 12 1 0.000035884 -0.000114063 0.000036679 13 6 0.005559970 -0.001710192 -0.000221887 14 1 -0.000369317 0.000003510 0.000118970 15 1 -0.000522620 0.000090871 -0.000051684 16 1 -0.000855601 -0.000092067 0.000279072 ------------------------------------------------------------------- Cartesian Forces: Max 0.017574645 RMS 0.003933062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000063977 Magnitude of corrector gradient = 0.0263030573 Magnitude of analytic gradient = 0.0272490531 Magnitude of difference = 0.0025265232 Angle between gradients (degrees)= 5.0154 Pt 3 Step number 4 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 -1.432130 0.006431 -0.305036 2 1 0 -1.803859 0.002531 -1.314771 3 6 0 -1.054248 1.204110 0.247662 4 1 0 -0.867003 1.273250 1.301676 5 6 0 -1.010841 -1.210582 0.242203 6 1 0 -1.335756 -2.126729 -0.218805 7 1 0 -1.338712 2.128192 -0.221669 8 1 0 -0.886649 -1.277965 1.307346 9 6 0 1.432260 0.006479 0.304989 10 1 0 1.804348 0.002591 1.314591 11 6 0 1.010828 -1.210529 -0.242171 12 1 0 0.886465 -1.277888 -1.307299 13 6 0 1.054143 1.204126 -0.247630 14 1 0 1.338659 2.128247 0.221592 15 1 0 1.335847 -2.126695 0.218726 16 1 0 0.866710 1.273230 -1.301616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.372117 2.108768 0.000000 4 H 2.122668 3.055850 1.072747 0.000000 5 C 1.399312 2.127132 2.415088 2.704181 0.000000 6 H 2.137076 2.440085 3.375104 3.753858 1.075836 7 H 2.125452 2.435091 1.074764 1.809424 3.386752 8 H 2.132369 3.058831 2.704019 2.551297 1.074474 9 C 2.928627 3.618854 2.760494 2.807972 2.730187 10 H 3.619116 4.464606 3.279262 2.958185 3.247630 11 C 2.730016 3.247222 3.214803 3.475467 2.078886 12 H 2.833706 2.979492 3.513486 4.048420 2.450563 13 C 2.760312 3.278840 2.165785 2.468994 3.214795 14 H 3.529406 4.093225 2.565290 2.600490 4.082689 15 H 3.533589 4.091818 4.099714 4.193443 2.519278 16 H 2.807600 2.957497 2.468830 3.127762 3.475327 6 7 8 9 10 6 H 0.000000 7 H 4.254923 0.000000 8 H 1.803118 3.760872 0.000000 9 C 3.533673 3.529493 2.834053 0.000000 10 H 4.092134 4.093544 2.980159 1.075993 0.000000 11 C 2.519211 4.082624 2.450708 1.399320 2.127168 12 H 2.616030 4.210865 3.159162 2.132361 3.058831 13 C 4.099639 2.565214 3.513602 1.372122 2.108798 14 H 5.044924 2.713815 4.211074 2.125469 2.435144 15 H 2.707193 5.044926 2.616281 2.137093 2.440138 16 H 4.193216 2.600218 4.048401 2.122660 3.055851 11 12 13 14 15 11 C 0.000000 12 H 1.074477 0.000000 13 C 2.415050 2.703961 0.000000 14 H 3.386735 3.760817 1.074764 0.000000 15 H 1.075836 1.803100 3.375088 4.254944 0.000000 16 H 2.704118 2.551201 1.072750 1.809406 3.753801 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): 4.5766469 3.8014685 2.3831089 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 229.2326262158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.618907358 A.U. after 8 cycles Convg = 0.6346D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002454057 0.003371911 -0.000181011 2 1 0.000021722 0.000111804 0.000054683 3 6 -0.005429673 -0.001733664 0.000178542 4 1 0.000854101 -0.000088170 -0.000256878 5 6 0.017685918 -0.001625949 -0.002697045 6 1 0.000517637 0.000062662 0.000033589 7 1 0.000375543 0.000016030 -0.000123352 8 1 -0.000010765 -0.000113837 -0.000004000 9 6 -0.002474881 0.003370980 0.000185770 10 1 -0.000030389 0.000111581 -0.000052737 11 6 -0.017674204 -0.001635527 0.002689638 12 1 0.000014013 -0.000114610 0.000005881 13 6 0.005441400 -0.001724317 -0.000187311 14 1 -0.000375171 0.000015757 0.000125965 15 1 -0.000517758 0.000062805 -0.000030972 16 1 -0.000851550 -0.000087457 0.000259235 ------------------------------------------------------------------- Cartesian Forces: Max 0.017685918 RMS 0.003946521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000016947 Magnitude of corrector gradient = 0.0273166629 Magnitude of analytic gradient = 0.0273422970 Magnitude of difference = 0.0010593694 Angle between gradients (degrees)= 2.2204 Pt 3 Step number 5 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 = 0.28201 NET REACTION COORDINATE UP TO THIS POINT = 0.61399 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 5 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 -1.428696 0.011860 -0.305303 2 1 0 -1.803038 0.004337 -1.314008 3 6 0 -1.060638 1.201302 0.247407 4 1 0 -0.852242 1.271801 1.297309 5 6 0 -0.979836 -1.213178 0.237211 6 1 0 -1.325779 -2.125806 -0.218535 7 1 0 -1.330861 2.128592 -0.224157 8 1 0 -0.885212 -1.279913 1.307217 9 6 0 1.428768 0.011907 0.305259 10 1 0 1.803351 0.004396 1.313882 11 6 0 0.979846 -1.213136 -0.237181 12 1 0 0.885207 -1.279926 -1.307230 13 6 0 1.060555 1.201327 -0.247381 14 1 0 1.330789 2.128633 0.224144 15 1 0 1.325845 -2.125759 0.218516 16 1 0 0.852128 1.271873 -1.297298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075953 0.000000 3 C 1.362251 2.102832 0.000000 4 H 2.118517 3.054416 1.072704 0.000000 5 C 1.412981 2.136887 2.415854 2.704665 0.000000 6 H 2.141900 2.442406 3.370022 3.750434 1.077158 7 H 2.120545 2.433760 1.074830 1.810532 3.391682 8 H 2.136416 3.059825 2.703775 2.551947 1.076253 9 C 2.921967 3.614783 2.759556 2.788280 2.703117 10 H 3.614961 4.462269 3.282131 2.942578 3.223017 11 C 2.703023 3.222770 3.198111 3.447626 2.016285 12 H 2.833146 2.979268 3.515636 4.039018 2.422424 13 C 2.759449 3.281866 2.178135 2.459639 3.198103 14 H 3.517925 4.086492 2.565035 2.579043 4.062864 15 H 3.525805 4.083607 4.094566 4.177472 2.479782 16 H 2.788162 2.942250 2.459628 3.104330 3.447650 6 7 8 9 10 6 H 0.000000 7 H 4.254405 0.000000 8 H 1.799320 3.763193 0.000000 9 C 3.525862 3.517981 2.833236 0.000000 10 H 4.083811 4.086693 2.979574 1.075960 0.000000 11 C 2.479762 4.062842 2.422409 1.412977 2.136900 12 H 2.605614 4.207375 3.157485 2.136448 3.059853 13 C 4.094537 2.565001 3.515585 1.362245 2.102839 14 H 5.035232 2.699139 4.207362 2.120544 2.433768 15 H 2.687400 5.035231 2.605666 2.141900 2.442416 16 H 4.177467 2.578962 4.038993 2.118541 3.054437 11 12 13 14 15 11 C 0.000000 12 H 1.076300 0.000000 13 C 2.415833 2.703820 0.000000 14 H 3.391667 3.763234 1.074830 0.000000 15 H 1.077152 1.799304 3.370006 4.254399 0.000000 16 H 2.704705 2.552033 1.072727 1.810509 3.750467 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): 4.5803939 3.8487552 2.4007952 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 229.7585109412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.622020564 A.U. after 11 cycles Convg = 0.3524D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002730492 0.004988431 -0.000625268 2 1 -0.000057518 0.000228272 0.000067439 3 6 -0.015223182 -0.001818232 0.002087631 4 1 0.001178715 -0.000237881 -0.000709304 5 6 0.025441745 -0.003259259 -0.003139965 6 1 0.000580487 0.000384253 0.000306848 7 1 0.000057175 -0.000100562 -0.000050776 8 1 -0.000458739 -0.000183694 -0.000445445 9 6 -0.002735561 0.004985681 0.000640766 10 1 0.000047374 0.000228263 -0.000069123 11 6 -0.025434056 -0.003276402 0.003093989 12 1 0.000456570 -0.000177410 0.000477923 13 6 0.015231640 -0.001798071 -0.002116482 14 1 -0.000055543 -0.000100828 0.000054885 15 1 -0.000578123 0.000381411 -0.000300124 16 1 -0.001181477 -0.000243972 0.000727007 ------------------------------------------------------------------- Cartesian Forces: Max 0.025441745 RMS 0.006267831 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 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 -1.428945 0.012067 -0.305395 2 1 0 -1.803322 0.004681 -1.314035 3 6 0 -1.064556 1.201417 0.248283 4 1 0 -0.850955 1.271393 1.296793 5 6 0 -0.980881 -1.213488 0.237707 6 1 0 -1.326316 -2.125684 -0.218125 7 1 0 -1.332777 2.128714 -0.223895 8 1 0 -0.887056 -1.280184 1.307208 9 6 0 1.429035 0.012113 0.305353 10 1 0 1.803657 0.004740 1.313906 11 6 0 0.980887 -1.213445 -0.237678 12 1 0 0.886992 -1.280171 -1.307192 13 6 0 1.064469 1.201441 -0.248256 14 1 0 1.332713 2.128759 0.223867 15 1 0 1.326392 -2.125642 0.218096 16 1 0 0.850788 1.271436 -1.296767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.361577 2.102091 0.000000 4 H 2.118250 3.054175 1.072332 0.000000 5 C 1.413402 2.137346 2.416377 2.704289 0.000000 6 H 2.141992 2.442747 3.369815 3.749810 1.076666 7 H 2.120398 2.433380 1.074605 1.810979 3.392230 8 H 2.136363 3.059630 2.703918 2.551854 1.075678 9 C 2.922510 3.615329 2.763277 2.786951 2.704509 10 H 3.615509 4.462776 3.285458 2.941371 3.224273 11 C 2.704395 3.224003 3.201804 3.447414 2.018545 12 H 2.834967 2.981389 3.519421 4.038772 2.424894 13 C 2.763148 3.285170 2.186161 2.461893 3.201796 14 H 3.519554 4.087978 2.570498 2.579661 4.064914 15 H 3.526432 4.084215 4.097177 4.176633 2.481112 16 H 2.786757 2.940964 2.461834 3.102014 3.447386 6 7 8 9 10 6 H 0.000000 7 H 4.254408 0.000000 8 H 1.798460 3.763447 0.000000 9 C 3.526495 3.519618 2.835141 0.000000 10 H 4.084428 4.088192 2.981780 1.075907 0.000000 11 C 2.481078 4.064881 2.424941 1.413404 2.137367 12 H 2.607622 4.209680 3.159483 2.136378 3.059645 13 C 4.097136 2.570451 3.519429 1.361577 2.102104 14 H 5.036475 2.702837 4.209738 2.120402 2.433399 15 H 2.688335 5.036475 2.607741 2.141996 2.442766 16 H 4.176563 2.579524 4.038757 2.118266 3.054192 11 12 13 14 15 11 C 0.000000 12 H 1.075699 0.000000 13 C 2.416355 2.703931 0.000000 14 H 3.392216 3.763458 1.074604 0.000000 15 H 1.076665 1.798443 3.369802 4.254409 0.000000 16 H 2.704297 2.551885 1.072350 1.810962 3.749819 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): 4.5788172 3.8400431 2.3972903 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 229.6672736066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.622158048 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002456914 0.005495296 -0.000454441 2 1 -0.000071391 0.000180940 0.000035502 3 6 -0.015208806 -0.002309034 0.001786723 4 1 0.001039426 -0.000183052 -0.000486113 5 6 0.026496774 -0.003121463 -0.003677156 6 1 0.000400804 0.000118028 0.000151707 7 1 -0.000035694 -0.000005635 -0.000049733 8 1 -0.000408652 -0.000173693 -0.000023738 9 6 -0.002470503 0.005493774 0.000464051 10 1 0.000063616 0.000180613 -0.000036316 11 6 -0.026486572 -0.003135412 0.003655582 12 1 0.000408977 -0.000170392 0.000037855 13 6 0.015218544 -0.002295258 -0.001808359 14 1 0.000036588 -0.000005385 0.000052972 15 1 -0.000400322 0.000117353 -0.000148151 16 1 -0.001039703 -0.000186680 0.000499615 ------------------------------------------------------------------- Cartesian Forces: Max 0.026496774 RMS 0.006465585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000276191 Magnitude of corrector gradient = 0.0434046317 Magnitude of analytic gradient = 0.0447948896 Magnitude of difference = 0.0048648144 Angle between gradients (degrees)= 6.0605 Pt 4 Step number 2 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 -1.429164 0.012126 -0.305419 2 1 0 -1.803625 0.004684 -1.314055 3 6 0 -1.065917 1.201456 0.248557 4 1 0 -0.851737 1.271323 1.296814 5 6 0 -0.981404 -1.213582 0.237840 6 1 0 -1.327436 -2.125645 -0.217886 7 1 0 -1.334319 2.128664 -0.223576 8 1 0 -0.888078 -1.280168 1.307374 9 6 0 1.429259 0.012173 0.305376 10 1 0 1.803980 0.004742 1.313918 11 6 0 0.981409 -1.213538 -0.237812 12 1 0 0.887991 -1.280139 -1.307347 13 6 0 1.065828 1.201480 -0.248531 14 1 0 1.334259 2.128711 0.223542 15 1 0 1.327514 -2.125604 0.217851 16 1 0 0.851543 1.271349 -1.296774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.361375 2.101959 0.000000 4 H 2.118053 3.054031 1.072193 0.000000 5 C 1.413499 2.137428 2.416540 2.704254 0.000000 6 H 2.141979 2.442672 3.369801 3.749666 1.076700 7 H 2.120242 2.433246 1.074553 1.810940 3.392353 8 H 2.136328 3.059569 2.703919 2.551772 1.075660 9 C 2.922953 3.615820 2.764693 2.787715 2.705242 10 H 3.616009 4.463301 3.286856 2.942338 3.224999 11 C 2.705122 3.224714 3.203169 3.448193 2.019624 12 H 2.836021 2.982551 3.520924 4.039587 2.426246 13 C 2.764558 3.286552 2.188934 2.463742 3.203161 14 H 3.520828 4.089255 2.573183 2.581783 4.066131 15 H 3.527460 4.085205 4.098632 4.177609 2.482597 16 H 2.787481 2.941879 2.463653 3.102880 3.448133 6 7 8 9 10 6 H 0.000000 7 H 4.254318 0.000000 8 H 1.798411 3.763386 0.000000 9 C 3.527525 3.520894 2.836229 0.000000 10 H 4.085429 4.089480 2.982987 1.075931 0.000000 11 C 2.482559 4.066093 2.426319 1.413503 2.137451 12 H 2.609582 4.211076 3.160884 2.136333 3.059573 13 C 4.098586 2.573130 3.520961 1.361377 2.101974 14 H 5.037759 2.705776 4.211167 2.120249 2.433269 15 H 2.690469 5.037759 2.609727 2.141986 2.442695 16 H 4.177501 2.581615 4.039568 2.118058 3.054037 11 12 13 14 15 11 C 0.000000 12 H 1.075670 0.000000 13 C 2.416517 2.703914 0.000000 14 H 3.392341 3.763380 1.074553 0.000000 15 H 1.076700 1.798393 3.369790 4.254324 0.000000 16 H 2.704243 2.551770 1.072201 1.810924 3.749657 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): 4.5783164 3.8360268 2.3957145 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 229.6215130368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.622180592 A.U. after 9 cycles Convg = 0.7786D-08 -V/T = 2.0020 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 Calling FoFJK, ICntrl= 2147 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 0.002404262 0.005600918 -0.000475465 2 1 -0.000057018 0.000180754 0.000050947 3 6 -0.015263216 -0.002400172 0.001676928 4 1 0.001097636 -0.000174923 -0.000401823 5 6 0.026714935 -0.003188972 -0.003751897 6 1 0.000452842 0.000132159 0.000146025 7 1 -0.000005419 0.000024432 -0.000076046 8 1 -0.000361964 -0.000172863 -0.000010803 9 6 -0.002419617 0.005599592 0.000482369 10 1 0.000049922 0.000180435 -0.000050180 11 6 -0.026704486 -0.003199937 0.003739724 12 1 0.000362978 -0.000171433 0.000017009 13 6 0.015273355 -0.002389717 -0.001690294 14 1 0.000006126 0.000024512 0.000078444 15 1 -0.000452703 0.000131808 -0.000143406 16 1 -0.001097633 -0.000176593 0.000408469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026714935 RMS 0.006514708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000052298 Magnitude of corrector gradient = 0.0445547400 Magnitude of analytic gradient = 0.0451352223 Magnitude of difference = 0.0021092964 Angle between gradients (degrees)= 2.5911 Pt 4 Step number 3 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.92827 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 3 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 -1.426924 0.018157 -0.305917 2 1 0 -1.803936 0.006924 -1.313501 3 6 0 -1.081714 1.198829 0.250184 4 1 0 -0.836926 1.269195 1.291957 5 6 0 -0.952772 -1.216939 0.233734 6 1 0 -1.320645 -2.124653 -0.216686 7 1 0 -1.332954 2.129312 -0.225046 8 1 0 -0.891380 -1.282437 1.307786 9 6 0 1.426997 0.018202 0.305877 10 1 0 1.804195 0.006980 1.313398 11 6 0 0.952787 -1.216902 -0.233708 12 1 0 0.891370 -1.282445 -1.307788 13 6 0 1.081634 1.198858 -0.250162 14 1 0 1.332888 2.129353 0.225039 15 1 0 1.320711 -2.124608 0.216677 16 1 0 0.836800 1.269257 -1.291939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.349965 2.094601 0.000000 4 H 2.113385 3.052352 1.072457 0.000000 5 C 1.428813 2.148548 2.419263 2.704463 0.000000 6 H 2.147298 2.445443 3.364608 3.745423 1.078032 7 H 2.114793 2.431273 1.074600 1.813049 3.398885 8 H 2.140651 3.060451 2.703966 2.552263 1.077797 9 C 2.918759 3.614062 2.773195 2.768155 2.682178 10 H 3.614199 4.463094 3.298393 2.927314 3.203828 11 C 2.682090 3.203626 3.195168 3.422193 1.962054 12 H 2.840739 2.987839 3.532288 4.031942 2.404463 13 C 2.773090 3.298169 2.220455 2.462509 3.195159 14 H 3.515057 4.087967 2.587820 2.566375 4.052405 15 H 3.523357 4.080232 4.100976 4.162874 2.448035 16 H 2.768021 2.927019 2.462478 3.078617 3.422195 6 7 8 9 10 6 H 0.000000 7 H 4.253991 0.000000 8 H 1.793770 3.766244 0.000000 9 C 3.523413 3.515109 2.840837 0.000000 10 H 4.080397 4.088130 2.988102 1.075872 0.000000 11 C 2.448019 4.052386 2.404464 1.428814 2.148562 12 H 2.606305 4.214266 3.165347 2.140677 3.060471 13 C 4.100950 2.587782 3.532253 1.349964 2.094608 14 H 5.033182 2.703570 4.214264 2.114793 2.431280 15 H 2.676671 5.033179 2.606360 2.147298 2.445448 16 H 4.162855 2.566279 4.031913 2.113407 3.052372 11 12 13 14 15 11 C 0.000000 12 H 1.077829 0.000000 13 C 2.419249 2.704005 0.000000 14 H 3.398874 3.766280 1.074600 0.000000 15 H 1.078029 1.793758 3.364598 4.253986 0.000000 16 H 2.704495 2.552335 1.072474 1.813033 3.745452 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): 4.5782284 3.8592858 2.4037081 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 229.8907042101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.627035175 A.U. after 11 cycles Convg = 0.3679D-08 -V/T = 2.0019 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 Calling FoFJK, ICntrl= 2147 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 0.002208920 0.005365763 -0.001287383 2 1 -0.000214291 0.000214926 0.000063949 3 6 -0.022446179 -0.001161721 0.003941615 4 1 0.000969511 -0.000301050 -0.001086488 5 6 0.033976049 -0.004246933 -0.004592085 6 1 0.000568934 0.000436701 0.000300600 7 1 -0.000637468 -0.000135501 0.000151401 8 1 -0.000330209 -0.000170303 -0.000697344 9 6 -0.002220524 0.005363519 0.001297793 10 1 0.000207934 0.000214886 -0.000065692 11 6 -0.033966384 -0.004260005 0.004561490 12 1 0.000328868 -0.000165942 0.000719430 13 6 0.022454854 -0.001148218 -0.003961911 14 1 0.000638212 -0.000135329 -0.000148656 15 1 -0.000567771 0.000434800 -0.000296334 16 1 -0.000970456 -0.000305594 0.001099616 ------------------------------------------------------------------- Cartesian Forces: Max 0.033976049 RMS 0.008547479 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 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 -1.427064 0.017726 -0.306065 2 1 0 -1.804524 0.006819 -1.313468 3 6 0 -1.082773 1.199266 0.250606 4 1 0 -0.838177 1.269060 1.291628 5 6 0 -0.953199 -1.216950 0.233799 6 1 0 -1.321199 -2.124296 -0.216416 7 1 0 -1.335716 2.129136 -0.224271 8 1 0 -0.891236 -1.282329 1.306998 9 6 0 1.427142 0.017771 0.306026 10 1 0 1.804804 0.006875 1.313355 11 6 0 0.953214 -1.216913 -0.233775 12 1 0 0.891186 -1.282317 -1.306976 13 6 0 1.082693 1.199295 -0.250584 14 1 0 1.335655 2.129180 0.224255 15 1 0 1.321272 -2.124254 0.216402 16 1 0 0.838017 1.269100 -1.291596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.350723 2.095037 0.000000 4 H 2.113113 3.051820 1.071647 0.000000 5 C 1.428435 2.148581 2.419746 2.704159 0.000000 6 H 2.146510 2.445154 3.364673 3.744646 1.077681 7 H 2.114967 2.431124 1.074312 1.812520 3.398888 8 H 2.139913 3.059875 2.703879 2.551987 1.076972 9 C 2.919100 3.614768 2.774649 2.769260 2.682495 10 H 3.614914 4.464017 3.299899 2.928981 3.204648 11 C 2.682402 3.204430 3.196527 3.422863 1.962915 12 H 2.840109 2.988104 3.532822 4.031497 2.404167 13 C 2.774538 3.299658 2.222709 2.464351 3.196518 14 H 3.517398 4.090200 2.591183 2.569949 4.054076 15 H 3.523407 4.080756 4.101998 4.163401 2.448821 16 H 2.769079 2.928627 2.464284 3.079395 3.422825 6 7 8 9 10 6 H 0.000000 7 H 4.253465 0.000000 8 H 1.792921 3.765693 0.000000 9 C 3.523461 3.517451 2.840261 0.000000 10 H 4.080929 4.090373 2.988430 1.075852 0.000000 11 C 2.448796 4.054051 2.404216 1.428439 2.148598 12 H 2.606319 4.215372 3.163841 2.139920 3.059877 13 C 4.101966 2.591139 3.532834 1.350725 2.095046 14 H 5.034394 2.708764 4.215420 2.114971 2.431135 15 H 2.677683 5.034393 2.606421 2.146512 2.445163 16 H 4.163336 2.569817 4.031476 2.113123 3.051829 11 12 13 14 15 11 C 0.000000 12 H 1.076980 0.000000 13 C 2.419733 2.703894 0.000000 14 H 3.398880 3.765705 1.074312 0.000000 15 H 1.077680 1.792906 3.364666 4.253465 0.000000 16 H 2.704166 2.552018 1.071655 1.812508 3.744656 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): 4.5773817 3.8560187 2.4022276 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 229.8542733825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.627065926 A.U. after 10 cycles Convg = 0.2531D-08 -V/T = 2.0019 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 Calling FoFJK, ICntrl= 2147 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 0.002265835 0.006268874 -0.000968181 2 1 -0.000198642 0.000173795 0.000057047 3 6 -0.022550557 -0.002169646 0.003075121 4 1 0.001152365 -0.000213798 -0.000512984 5 6 0.034029308 -0.004127350 -0.005025645 6 1 0.000541000 0.000194137 0.000186442 7 1 -0.000588314 0.000063031 0.000049738 8 1 -0.000314268 -0.000187395 -0.000110876 9 6 -0.002279372 0.006267790 0.000974594 10 1 0.000193308 0.000173452 -0.000056752 11 6 -0.034020027 -0.004137193 0.005015732 12 1 0.000314858 -0.000185797 0.000115845 13 6 0.022558970 -0.002161274 -0.003088027 14 1 0.000588941 0.000063429 -0.000047863 15 1 -0.000540907 0.000193756 -0.000184462 16 1 -0.001152498 -0.000215810 0.000520272 ------------------------------------------------------------------- Cartesian Forces: Max 0.034029308 RMS 0.008589823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000036861 Magnitude of corrector gradient = 0.0592486295 Magnitude of analytic gradient = 0.0595120365 Magnitude of difference = 0.0014923755 Angle between gradients (degrees)= 1.4174 Pt 5 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: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31777 NET REACTION COORDINATE UP TO THIS POINT = 1.24604 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 2 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 -1.425377 0.023005 -0.306805 2 1 0 -1.806291 0.008534 -1.312823 3 6 0 -1.101144 1.197378 0.252996 4 1 0 -0.826197 1.266965 1.286794 5 6 0 -0.925709 -1.220306 0.229743 6 1 0 -1.315566 -2.122956 -0.214873 7 1 0 -1.340752 2.129682 -0.224037 8 1 0 -0.894213 -1.284241 1.306468 9 6 0 1.425444 0.023049 0.306769 10 1 0 1.806521 0.008587 1.312727 11 6 0 0.925730 -1.220273 -0.229721 12 1 0 0.894196 -1.284238 -1.306458 13 6 0 1.101070 1.197411 -0.252977 14 1 0 1.340692 2.129724 0.224032 15 1 0 1.315633 -2.122914 0.214870 16 1 0 0.826055 1.267013 -1.286764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.340767 2.088630 0.000000 4 H 2.108556 3.049958 1.071996 0.000000 5 C 1.443389 2.159857 2.424152 2.704399 0.000000 6 H 2.150734 2.447356 3.359984 3.739792 1.079096 7 H 2.110000 2.429291 1.074320 1.814293 3.405965 8 H 2.143287 3.060039 2.703896 2.552188 1.079082 9 C 2.916102 3.614886 2.786680 2.752754 2.660787 10 H 3.615005 4.466086 3.315233 2.918114 3.185611 11 C 2.660712 3.185438 3.191594 3.399326 1.907600 12 H 2.844048 2.993982 3.545659 4.024095 2.382448 13 C 2.786586 3.315034 2.259592 2.467810 3.191584 14 H 3.517271 4.094493 2.613938 2.563050 4.044664 15 H 3.519979 4.077171 4.106897 4.150630 2.416307 16 H 2.752602 2.917823 2.467753 3.058289 3.399298 6 7 8 9 10 6 H 0.000000 7 H 4.252723 0.000000 8 H 1.787585 3.767853 0.000000 9 C 3.520026 3.517314 2.844154 0.000000 10 H 4.077311 4.094633 2.994229 1.075816 0.000000 11 C 2.416292 4.044648 2.382469 1.443394 2.159870 12 H 2.603469 4.221549 3.166353 2.143298 3.060044 13 C 4.106875 2.613898 3.545648 1.340769 2.088635 14 H 5.033253 2.718623 4.221567 2.110002 2.429295 15 H 2.666063 5.033249 2.603532 2.150735 2.447357 16 H 4.150588 2.562935 4.024061 2.108568 3.049968 11 12 13 14 15 11 C 0.000000 12 H 1.079097 0.000000 13 C 2.424146 2.703924 0.000000 14 H 3.405960 3.767877 1.074320 0.000000 15 H 1.079095 1.787576 3.359982 4.252721 0.000000 16 H 2.704416 2.552237 1.072004 1.814284 3.739812 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): 4.5754222 3.8693014 2.4059556 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 230.0196425587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.632974484 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0019 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 Calling FoFJK, ICntrl= 2147 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 0.002167028 0.004424928 -0.001865739 2 1 -0.000361091 0.000131642 0.000093546 3 6 -0.026517615 -0.000306395 0.005109943 4 1 0.000825359 -0.000264895 -0.001125737 5 6 0.037860658 -0.004269698 -0.005784430 6 1 0.000908676 0.000458731 0.000233540 7 1 -0.001349178 -0.000024633 0.000304585 8 1 0.000154756 -0.000147893 -0.000816122 9 6 -0.002178719 0.004423617 0.001872235 10 1 0.000356876 0.000131525 -0.000093806 11 6 -0.037852355 -0.004277806 0.005769192 12 1 -0.000154954 -0.000146163 0.000826140 13 6 0.026524224 -0.000299568 -0.005121342 14 1 0.001349670 -0.000024125 -0.000303212 15 1 -0.000908145 0.000457678 -0.000231436 16 1 -0.000825190 -0.000266945 0.001132643 ------------------------------------------------------------------- Cartesian Forces: Max 0.037860658 RMS 0.009678296 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 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 -1.425430 0.022357 -0.306985 2 1 0 -1.806846 0.008243 -1.312788 3 6 0 -1.101519 1.197882 0.253320 4 1 0 -0.827566 1.267011 1.286519 5 6 0 -0.925868 -1.220178 0.229640 6 1 0 -1.314911 -2.122656 -0.214950 7 1 0 -1.343356 2.129638 -0.223240 8 1 0 -0.892610 -1.284070 1.305395 9 6 0 1.425499 0.022401 0.306950 10 1 0 1.807083 0.008296 1.312689 11 6 0 0.925889 -1.220146 -0.229619 12 1 0 0.892577 -1.284060 -1.305373 13 6 0 1.101444 1.197916 -0.253301 14 1 0 1.343297 2.129681 0.223233 15 1 0 1.314981 -2.122615 0.214946 16 1 0 0.827414 1.267052 -1.286482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075786 0.000000 3 C 1.341909 2.089360 0.000000 4 H 2.108521 3.049572 1.071135 0.000000 5 C 1.442714 2.159681 2.424547 2.704213 0.000000 6 H 2.149829 2.447034 3.360177 3.739219 1.078648 7 H 2.110541 2.429456 1.074134 1.813708 3.405975 8 H 2.142526 3.059539 2.703810 2.551980 1.078163 9 C 2.916284 3.615495 2.787552 2.754071 2.660621 10 H 3.615617 4.466946 3.316224 2.920004 3.186089 11 C 2.660545 3.185911 3.192252 3.399886 1.907858 12 H 2.841947 2.992822 3.544853 4.023029 2.380565 13 C 2.787457 3.316019 2.260467 2.469190 3.192241 14 H 3.519630 4.096737 2.616539 2.566597 4.046073 15 H 3.518973 4.076804 4.106902 4.150704 2.415784 16 H 2.753904 2.919695 2.469121 3.059297 3.399844 6 7 8 9 10 6 H 0.000000 7 H 4.252397 0.000000 8 H 1.786900 3.767399 0.000000 9 C 3.519019 3.519673 2.842075 0.000000 10 H 4.076945 4.096881 2.993094 1.075786 0.000000 11 C 2.415766 4.046055 2.380608 1.442719 2.159695 12 H 2.601013 4.221818 3.162753 2.142530 3.059535 13 C 4.106877 2.616497 3.544861 1.341912 2.089365 14 H 5.033929 2.723497 4.221854 2.110543 2.429462 15 H 2.664797 5.033926 2.601095 2.149831 2.447036 16 H 4.150645 2.566472 4.023001 2.108527 3.049575 11 12 13 14 15 11 C 0.000000 12 H 1.078166 0.000000 13 C 2.424541 2.703828 0.000000 14 H 3.405971 3.767414 1.074134 0.000000 15 H 1.078648 1.786888 3.360175 4.252398 0.000000 16 H 2.704221 2.552014 1.071138 1.813699 3.739231 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): 4.5748149 3.8680729 2.4052553 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 230.0059218328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.632997086 A.U. after 9 cycles Convg = 0.8121D-08 -V/T = 2.0019 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 Calling FoFJK, ICntrl= 2147 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 0.002281193 0.005654579 -0.001412271 2 1 -0.000347121 0.000096667 0.000081285 3 6 -0.026756959 -0.001512723 0.004056651 4 1 0.001054092 -0.000186249 -0.000516666 5 6 0.037933562 -0.004152282 -0.006130183 6 1 0.000790482 0.000173135 0.000137892 7 1 -0.001267588 0.000104216 0.000216679 8 1 0.000025761 -0.000175687 -0.000173140 9 6 -0.002293493 0.005653722 0.001417122 10 1 0.000343309 0.000096388 -0.000080484 11 6 -0.037925570 -0.004159433 0.006125105 12 1 -0.000024998 -0.000175055 0.000174546 13 6 0.026764067 -0.001507497 -0.004063915 14 1 0.001268051 0.000104562 -0.000215737 15 1 -0.000790491 0.000172910 -0.000136831 16 1 -0.001054298 -0.000187255 0.000519949 ------------------------------------------------------------------- Cartesian Forces: Max 0.037933562 RMS 0.009728642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008699 Magnitude of corrector gradient = 0.0672535195 Magnitude of analytic gradient = 0.0674020108 Magnitude of difference = 0.0009463342 Angle between gradients (degrees)= 0.7954 Pt 6 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: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31789 NET REACTION COORDINATE UP TO THIS POINT = 1.56393 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 2 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 -1.423871 0.026631 -0.307938 2 1 0 -1.809671 0.009132 -1.311997 3 6 0 -1.120661 1.196666 0.256127 4 1 0 -0.818105 1.265318 1.281790 5 6 0 -0.898803 -1.223210 0.225356 6 1 0 -1.308144 -2.121152 -0.213661 7 1 0 -1.353539 2.130144 -0.221519 8 1 0 -0.893007 -1.285568 1.303722 9 6 0 1.423930 0.026675 0.307905 10 1 0 1.809876 0.009183 1.311908 11 6 0 0.898829 -1.223181 -0.225336 12 1 0 0.892995 -1.285563 -1.303706 13 6 0 1.120592 1.196702 -0.256110 14 1 0 1.353482 2.130186 0.221518 15 1 0 1.308212 -2.121111 0.213665 16 1 0 0.817960 1.265361 -1.281752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.333824 2.084222 0.000000 4 H 2.104408 3.047776 1.071559 0.000000 5 C 1.456778 2.170668 2.430219 2.704687 0.000000 6 H 2.152964 2.448669 3.356153 3.734259 1.080091 7 H 2.106461 2.428145 1.074132 1.815090 3.413424 8 H 2.145025 3.059167 2.703843 2.552080 1.080182 9 C 2.913629 3.616707 2.801161 2.740330 2.638961 10 H 3.616812 4.470571 3.333592 2.912914 3.168017 11 C 2.638900 3.167870 3.188386 3.378153 1.853269 12 H 2.842758 2.996783 3.556592 4.014928 2.356366 13 C 2.801079 3.333416 2.299043 2.475558 3.188375 14 H 3.524054 4.105615 2.644625 2.566703 4.039562 15 H 3.514135 4.072686 4.112040 4.138842 2.382704 16 H 2.740177 2.912640 2.475488 3.041128 3.378111 6 7 8 9 10 6 H 0.000000 7 H 4.251545 0.000000 8 H 1.781288 3.769024 0.000000 9 C 3.514174 3.524090 2.842856 0.000000 10 H 4.072805 4.105736 2.997003 1.075770 0.000000 11 C 2.382692 4.039550 2.356392 1.456783 2.170679 12 H 2.594498 4.229077 3.160456 2.145029 3.059163 13 C 4.112021 2.644586 3.556588 1.333826 2.084225 14 H 5.034631 2.743036 4.229096 2.106463 2.428147 15 H 2.651023 5.034627 2.594555 2.152965 2.448665 16 H 4.138793 2.566584 4.014887 2.104413 3.047778 11 12 13 14 15 11 C 0.000000 12 H 1.080188 0.000000 13 C 2.430218 2.703867 0.000000 14 H 3.413423 3.769044 1.074132 0.000000 15 H 1.080090 1.781281 3.356155 4.251545 0.000000 16 H 2.704699 2.552121 1.071560 1.815084 3.734275 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): 4.5721311 3.8769560 2.4070508 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 230.1384778248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.639369953 A.U. after 11 cycles Convg = 0.2577D-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 Calling FoFJK, ICntrl= 2147 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 0.002345183 0.002967921 -0.002214798 2 1 -0.000490568 -0.000003036 0.000129882 3 6 -0.028181548 0.000438337 0.005732997 4 1 0.000570116 -0.000171653 -0.001037894 5 6 0.038250517 -0.003571533 -0.006499426 6 1 0.001269563 0.000404163 0.000137053 7 1 -0.002102462 0.000051273 0.000474944 8 1 0.000674140 -0.000113919 -0.000849168 9 6 -0.002355557 0.002966998 0.002219314 10 1 0.000487637 -0.000003170 -0.000129229 11 6 -0.038243678 -0.003576764 0.006492288 12 1 -0.000673780 -0.000113547 0.000852704 13 6 0.028186773 0.000441926 -0.005738193 14 1 0.002102829 0.000051687 -0.000474475 15 1 -0.001269294 0.000403614 -0.000136099 16 1 -0.000569870 -0.000172297 0.001040099 ------------------------------------------------------------------- Cartesian Forces: Max 0.038250517 RMS 0.009945304 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 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 -1.423844 0.025900 -0.308120 2 1 0 -1.810236 0.008721 -1.311921 3 6 0 -1.120876 1.197161 0.256421 4 1 0 -0.819398 1.265489 1.281582 5 6 0 -0.899016 -1.222983 0.225216 6 1 0 -1.306718 -2.120981 -0.213925 7 1 0 -1.356462 2.130150 -0.220651 8 1 0 -0.890740 -1.285404 1.302642 9 6 0 1.423904 0.025944 0.308088 10 1 0 1.810443 0.008773 1.311831 11 6 0 0.899042 -1.222955 -0.225196 12 1 0 0.890722 -1.285397 -1.302623 13 6 0 1.120807 1.197198 -0.256405 14 1 0 1.356405 2.130193 0.220649 15 1 0 1.306787 -2.120942 0.213929 16 1 0 0.819250 1.265530 -1.281543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075737 0.000000 3 C 1.335047 2.085019 0.000000 4 H 2.104540 3.047537 1.070753 0.000000 5 C 1.455885 2.170302 2.430493 2.704578 0.000000 6 H 2.152137 2.448420 3.356462 3.733926 1.079568 7 H 2.107145 2.428424 1.074042 1.814602 3.413438 8 H 2.144359 3.058787 2.703826 2.551978 1.079265 9 C 2.913654 3.617234 2.801844 2.741636 2.638682 10 H 3.617341 4.471397 3.334486 2.914844 3.168458 11 C 2.638620 3.168309 3.188885 3.378723 1.853613 12 H 2.840027 2.994996 3.555312 4.013682 2.354007 13 C 2.801760 3.334307 2.299594 2.476784 3.188874 14 H 3.526674 4.108166 2.647404 2.570488 4.041130 15 H 3.512522 4.071795 4.111589 4.138654 2.381601 16 H 2.741479 2.914565 2.476711 3.042166 3.378677 6 7 8 9 10 6 H 0.000000 7 H 4.251428 0.000000 8 H 1.780788 3.768731 0.000000 9 C 3.512561 3.526710 2.840132 0.000000 10 H 4.071914 4.108288 2.995225 1.075737 0.000000 11 C 2.381587 4.041117 2.354041 1.455891 2.170313 12 H 2.590793 4.229239 3.156107 2.144361 3.058780 13 C 4.111568 2.647364 3.555315 1.335049 2.085022 14 H 5.035232 2.748525 4.229264 2.107147 2.428426 15 H 2.648296 5.035230 2.590858 2.152138 2.448417 16 H 4.138600 2.570366 4.013645 2.104544 3.047538 11 12 13 14 15 11 C 0.000000 12 H 1.079266 0.000000 13 C 2.430492 2.703847 0.000000 14 H 3.413438 3.768749 1.074042 0.000000 15 H 1.079568 1.780779 3.356464 4.251429 0.000000 16 H 2.704587 2.552015 1.070754 1.814595 3.733941 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): 4.5717202 3.8762211 2.4065866 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 230.1319623403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.639395032 A.U. after 9 cycles Convg = 0.5462D-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 Calling FoFJK, ICntrl= 2147 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 0.002412577 0.004352665 -0.001703783 2 1 -0.000478478 -0.000029557 0.000114567 3 6 -0.028516894 -0.000802608 0.004654725 4 1 0.000802049 -0.000105309 -0.000476315 5 6 0.038508431 -0.003494119 -0.006762677 6 1 0.001059442 0.000107739 0.000052060 7 1 -0.001975951 0.000112273 0.000405483 8 1 0.000441047 -0.000139564 -0.000220414 9 6 -0.002423287 0.004351809 0.001707860 10 1 0.000475636 -0.000029769 -0.000113674 11 6 -0.038501635 -0.003499451 0.006759506 12 1 -0.000440230 -0.000139436 0.000220617 13 6 0.028522430 -0.000799189 -0.004659257 14 1 0.001976321 0.000112627 -0.000405024 15 1 -0.001059482 0.000107656 -0.000051480 16 1 -0.000801975 -0.000105766 0.000477805 ------------------------------------------------------------------- Cartesian Forces: Max 0.038508431 RMS 0.010022018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034938 Magnitude of corrector gradient = 0.0692196580 Magnitude of analytic gradient = 0.0694345767 Magnitude of difference = 0.0014363411 Angle between gradients (degrees)= 1.1737 Pt 7 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: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31785 NET REACTION COORDINATE UP TO THIS POINT = 1.88178 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 2 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 -1.422252 0.029175 -0.309230 2 1 0 -1.813954 0.008610 -1.310913 3 6 0 -1.140564 1.196466 0.259561 4 1 0 -0.812485 1.264453 1.277041 5 6 0 -0.872426 -1.225533 0.220715 6 1 0 -1.298298 -2.119493 -0.213029 7 1 0 -1.371738 2.130563 -0.217544 8 1 0 -0.888230 -1.286485 1.300082 9 6 0 1.422304 0.029218 0.309200 10 1 0 1.814137 0.008660 1.310832 11 6 0 0.872456 -1.225507 -0.220696 12 1 0 0.888229 -1.286482 -1.300068 13 6 0 1.140498 1.196504 -0.259547 14 1 0 1.371682 2.130606 0.217545 15 1 0 1.298365 -2.119453 0.213038 16 1 0 0.812345 1.264497 -1.277003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.328699 2.081068 0.000000 4 H 2.100949 3.045914 1.071225 0.000000 5 C 1.468823 2.180703 2.437106 2.705448 0.000000 6 H 2.154388 2.449504 3.353178 3.729264 1.081048 7 H 2.103994 2.427693 1.074062 1.815681 3.421222 8 H 2.146165 3.058027 2.703960 2.552166 1.081202 9 C 2.911006 3.619193 2.816598 2.730715 2.616871 10 H 3.619287 4.476225 3.353552 2.911580 3.151065 11 C 2.616821 3.150939 3.185726 3.358890 1.799849 12 H 2.837435 2.996527 3.565596 4.005146 2.327317 13 C 2.816525 3.353393 2.339384 2.485932 3.185714 14 H 3.535474 4.121568 2.680627 2.577467 4.037288 15 H 3.505870 4.066646 4.116535 4.127785 2.347656 16 H 2.730573 2.911330 2.485862 3.027080 3.358848 6 7 8 9 10 6 H 0.000000 7 H 4.250693 0.000000 8 H 1.775264 3.770038 0.000000 9 C 3.505903 3.535503 2.837514 0.000000 10 H 4.066748 4.121675 2.996716 1.075743 0.000000 11 C 2.347647 4.037280 2.327337 1.468828 2.180713 12 H 2.580012 4.237394 3.149061 2.146170 3.058022 13 C 4.116518 2.680589 3.565587 1.328700 2.081070 14 H 5.037611 2.777707 4.237405 2.103995 2.427694 15 H 2.631386 5.037608 2.580058 2.154390 2.449498 16 H 4.127740 2.577352 4.005100 2.100953 3.045916 11 12 13 14 15 11 C 0.000000 12 H 1.081208 0.000000 13 C 2.437107 2.703986 0.000000 14 H 3.421224 3.770062 1.074062 0.000000 15 H 1.081047 1.775258 3.353182 4.250694 0.000000 16 H 2.705461 2.552211 1.071226 1.815675 3.729283 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): 4.5689744 3.8814031 2.4069253 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 230.2482892596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.645774862 A.U. after 11 cycles Convg = 0.1966D-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 Calling FoFJK, ICntrl= 2147 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 0.002569238 0.001492982 -0.002330831 2 1 -0.000586703 -0.000162135 0.000167201 3 6 -0.028196471 0.000890708 0.005908236 4 1 0.000233067 -0.000042934 -0.000907284 5 6 0.035731210 -0.002522542 -0.006557505 6 1 0.001551921 0.000354432 0.000057787 7 1 -0.002803354 0.000050215 0.000649287 8 1 0.001097396 -0.000059376 -0.000872061 9 6 -0.002577692 0.001491936 0.002335022 10 1 0.000584215 -0.000162256 -0.000166709 11 6 -0.035725580 -0.002526687 0.006551099 12 1 -0.001097048 -0.000059100 0.000875262 13 6 0.028200387 0.000893685 -0.005912470 14 1 0.002803681 0.000050560 -0.000648980 15 1 -0.001551591 0.000353933 -0.000056971 16 1 -0.000232676 -0.000043423 0.000908917 ------------------------------------------------------------------- Cartesian Forces: Max 0.035731210 RMS 0.009541776 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 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 -1.422159 0.028430 -0.309404 2 1 0 -1.814566 0.008081 -1.310784 3 6 0 -1.140757 1.196909 0.259824 4 1 0 -0.813775 1.264729 1.276896 5 6 0 -0.872827 -1.225229 0.220597 6 1 0 -1.296385 -2.119412 -0.213395 7 1 0 -1.375244 2.130510 -0.216535 8 1 0 -0.885654 -1.286310 1.299042 9 6 0 1.422211 0.028473 0.309374 10 1 0 1.814750 0.008131 1.310702 11 6 0 0.872858 -1.225203 -0.220579 12 1 0 0.885649 -1.286306 -1.299024 13 6 0 1.140690 1.196947 -0.259809 14 1 0 1.375189 2.130553 0.216535 15 1 0 1.296453 -2.119373 0.213404 16 1 0 0.813635 1.264772 -1.276857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075713 0.000000 3 C 1.329868 2.081859 0.000000 4 H 2.101169 3.045789 1.070492 0.000000 5 C 1.467762 2.180149 2.437227 2.705392 0.000000 6 H 2.153663 2.449286 3.353527 3.729114 1.080423 7 H 2.104653 2.427980 1.074017 1.815258 3.421182 8 H 2.145571 3.057697 2.703965 2.552147 1.080249 9 C 2.910898 3.619676 2.817180 2.732044 2.616649 10 H 3.619769 4.477066 3.354483 2.913645 3.151599 11 C 2.616598 3.151473 3.186229 3.359602 1.800570 12 H 2.834406 2.994452 3.564082 4.003897 2.324913 13 C 2.817106 3.354324 2.339876 2.487166 3.186217 14 H 3.538458 4.124575 2.683942 2.581778 4.039166 15 H 3.503889 4.065422 4.115808 4.127497 2.346343 16 H 2.731900 2.913394 2.487095 3.028221 3.359557 6 7 8 9 10 6 H 0.000000 7 H 4.250655 0.000000 8 H 1.774887 3.769791 0.000000 9 C 3.503922 3.538488 2.834491 0.000000 10 H 4.065522 4.124682 2.994644 1.075713 0.000000 11 C 2.346333 4.039156 2.324939 1.467768 2.180160 12 H 2.575642 4.237694 3.144433 2.145574 3.057690 13 C 4.115790 2.683904 3.564077 1.329870 2.081861 14 H 5.038288 2.784319 4.237709 2.104654 2.427980 15 H 2.627731 5.038285 2.575693 2.153664 2.449279 16 H 4.127449 2.581662 4.003855 2.101173 3.045790 11 12 13 14 15 11 C 0.000000 12 H 1.080250 0.000000 13 C 2.437229 2.703989 0.000000 14 H 3.421184 3.769813 1.074017 0.000000 15 H 1.080424 1.774880 3.353531 4.250656 0.000000 16 H 2.705403 2.552190 1.070492 1.815252 3.729133 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): 4.5688510 3.8805975 2.4065154 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 230.2449279246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.645803202 A.U. after 9 cycles Convg = 0.4603D-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 Calling FoFJK, ICntrl= 2147 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 0.002555771 0.002883323 -0.001818958 2 1 -0.000575270 -0.000174830 0.000154683 3 6 -0.028607719 -0.000294255 0.004890726 4 1 0.000467868 0.000009359 -0.000406733 5 6 0.036232431 -0.002450735 -0.006797012 6 1 0.001249056 0.000033332 -0.000029665 7 1 -0.002627546 0.000080676 0.000578840 8 1 0.000787106 -0.000085539 -0.000232945 9 6 -0.002564785 0.002882521 0.001822626 10 1 0.000573011 -0.000174995 -0.000153884 11 6 -0.036226735 -0.002455095 0.006794026 12 1 -0.000786407 -0.000085462 0.000233272 13 6 0.028612008 -0.000291657 -0.004894467 14 1 0.002627854 0.000081073 -0.000578506 15 1 -0.001249035 0.000033289 0.000030112 16 1 -0.000467607 0.000008994 0.000407885 ------------------------------------------------------------------- Cartesian Forces: Max 0.036232431 RMS 0.009651782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054740 Magnitude of corrector gradient = 0.0665105686 Magnitude of analytic gradient = 0.0668695074 Magnitude of difference = 0.0017736755 Angle between gradients (degrees)= 1.4923 Pt 8 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: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31778 NET REACTION COORDINATE UP TO THIS POINT = 2.19956 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 2 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 -1.420454 0.030763 -0.310630 2 1 0 -1.819135 0.006820 -1.309479 3 6 0 -1.161085 1.196573 0.263251 4 1 0 -0.809487 1.264557 1.272600 5 6 0 -0.847022 -1.227181 0.215987 6 1 0 -1.286328 -2.118024 -0.212862 7 1 0 -1.396041 2.130663 -0.212045 8 1 0 -0.880474 -1.286925 1.295886 9 6 0 1.420500 0.030806 0.310602 10 1 0 1.819298 0.006869 1.309405 11 6 0 0.847056 -1.227158 -0.215970 12 1 0 0.880488 -1.286929 -1.295876 13 6 0 1.161022 1.196612 -0.263238 14 1 0 1.395985 2.130706 0.212047 15 1 0 1.286393 -2.117985 0.212876 16 1 0 0.809359 1.264605 -1.272566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.325037 2.078948 0.000000 4 H 2.098129 3.044409 1.070994 0.000000 5 C 1.479383 2.189706 2.444475 2.706770 0.000000 6 H 2.155188 2.449778 3.350958 3.725028 1.081897 7 H 2.102354 2.427773 1.074074 1.816138 3.429249 8 H 2.146806 3.056598 2.704227 2.552576 1.082067 9 C 2.908083 3.622219 2.832991 2.724045 2.594829 10 H 3.622303 4.482940 3.375281 2.914386 3.134917 11 C 2.594789 3.134810 3.183827 3.341948 1.748281 12 H 2.828668 2.993649 3.573049 3.995393 2.296430 13 C 2.832926 3.375139 2.381045 2.499264 3.183814 14 H 3.551800 4.142817 2.722836 2.595976 4.038131 15 H 3.495454 4.059146 4.120556 4.117927 2.311926 16 H 2.723922 2.914166 2.499202 3.016377 3.341913 6 7 8 9 10 6 H 0.000000 7 H 4.250103 0.000000 8 H 1.769679 3.770885 0.000000 9 C 3.495482 3.551825 2.828724 0.000000 10 H 4.059234 4.142912 2.993803 1.075742 0.000000 11 C 2.311921 4.038126 2.296440 1.479388 2.189714 12 H 2.561002 4.247023 3.133404 2.146813 3.056594 13 C 4.120543 2.722800 3.573028 1.325038 2.078948 14 H 5.042525 2.824051 4.247020 2.102355 2.427771 15 H 2.607709 5.042521 2.561032 2.155188 2.449769 16 H 4.117894 2.595871 3.995345 2.098135 3.044413 11 12 13 14 15 11 C 0.000000 12 H 1.082075 0.000000 13 C 2.444478 2.704259 0.000000 14 H 3.429253 3.770914 1.074074 0.000000 15 H 1.081896 1.769674 3.350964 4.250104 0.000000 16 H 2.706787 2.552631 1.070996 1.816132 3.725052 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): 4.5666420 3.8815072 2.4053968 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 230.3477010148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.651839900 A.U. after 11 cycles Convg = 0.1650D-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 Calling FoFJK, ICntrl= 2147 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 0.002682167 0.000312853 -0.002230443 2 1 -0.000639300 -0.000317219 0.000206504 3 6 -0.027184021 0.000953339 0.005709454 4 1 -0.000126565 0.000100728 -0.000761812 5 6 0.030825800 -0.001348378 -0.005937808 6 1 0.001663111 0.000308806 0.000008861 7 1 -0.003365861 -0.000018809 0.000791072 8 1 0.001336034 0.000009856 -0.000837315 9 6 -0.002688778 0.000311582 0.002234761 10 1 0.000636974 -0.000317291 -0.000206385 11 6 -0.030820871 -0.001352273 0.005929586 12 1 -0.001336259 0.000010521 0.000842250 13 6 0.027187095 0.000956708 -0.005714305 14 1 0.003366162 -0.000018528 -0.000790656 15 1 -0.001662608 0.000308222 -0.000007832 16 1 0.000126920 0.000099881 0.000764069 ------------------------------------------------------------------- Cartesian Forces: Max 0.030825800 RMS 0.008637278 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 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 -1.420319 0.030044 -0.310786 2 1 0 -1.819800 0.006162 -1.309287 3 6 0 -1.161356 1.196936 0.263484 4 1 0 -0.810890 1.264949 1.272510 5 6 0 -0.847736 -1.226808 0.215947 6 1 0 -1.284180 -2.117996 -0.213270 7 1 0 -1.400265 2.130459 -0.210880 8 1 0 -0.877801 -1.286703 1.294929 9 6 0 1.420364 0.030087 0.310758 10 1 0 1.819962 0.006211 1.309213 11 6 0 0.847770 -1.226785 -0.215930 12 1 0 0.877811 -1.286705 -1.294914 13 6 0 1.161293 1.196976 -0.263471 14 1 0 1.400210 2.130501 0.210882 15 1 0 1.284247 -2.117958 0.213284 16 1 0 0.810762 1.264995 -1.272475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.326078 2.079688 0.000000 4 H 2.098385 3.044359 1.070321 0.000000 5 C 1.478167 2.188941 2.444413 2.706758 0.000000 6 H 2.154559 2.449529 3.351292 3.725032 1.081169 7 H 2.102884 2.427992 1.074040 1.815741 3.429098 8 H 2.146268 3.056272 2.704209 2.552627 1.081061 9 C 2.907885 3.622677 2.833559 2.725500 2.594813 10 H 3.622759 4.483794 3.376335 2.916702 3.135630 11 C 2.594773 3.135525 3.184471 3.342955 1.749645 12 H 2.825551 2.991458 3.571454 3.994285 2.294298 13 C 2.833494 3.376194 2.381676 2.500673 3.184458 14 H 3.555199 4.146347 2.726890 2.601000 4.040398 15 H 3.493313 4.057736 4.119711 4.117720 2.310737 16 H 2.725375 2.916483 2.500610 3.017732 3.342917 6 7 8 9 10 6 H 0.000000 7 H 4.250041 0.000000 8 H 1.769422 3.770599 0.000000 9 C 3.493340 3.555224 2.825613 0.000000 10 H 4.057820 4.146441 2.991614 1.075714 0.000000 11 C 2.310731 4.040393 2.294315 1.478172 2.188949 12 H 2.556405 4.247560 3.128811 2.146273 3.056265 13 C 4.119697 2.726855 3.571439 1.326080 2.079688 14 H 5.043371 2.832056 4.247561 2.102885 2.427990 15 H 2.603606 5.043368 2.556441 2.154559 2.449519 16 H 4.117684 2.600894 3.994242 2.098390 3.044361 11 12 13 14 15 11 C 0.000000 12 H 1.081064 0.000000 13 C 2.444417 2.704239 0.000000 14 H 3.429101 3.770626 1.074040 0.000000 15 H 1.081169 1.769416 3.351298 4.250042 0.000000 16 H 2.706773 2.552679 1.070321 1.815736 3.725055 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): 4.5668720 3.8801564 2.4048901 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 230.3434631615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.651871525 A.U. after 9 cycles Convg = 0.5259D-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 Calling FoFJK, ICntrl= 2147 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 0.002573338 0.001608024 -0.001751530 2 1 -0.000630309 -0.000312609 0.000194518 3 6 -0.027645712 -0.000108737 0.004788364 4 1 0.000115031 0.000137796 -0.000314019 5 6 0.031631020 -0.001269484 -0.006202858 6 1 0.001277582 -0.000039946 -0.000082795 7 1 -0.003143271 0.000006077 0.000709038 8 1 0.000966173 -0.000019988 -0.000177322 9 6 -0.002580702 0.001607310 0.001754996 10 1 0.000628387 -0.000312724 -0.000193909 11 6 -0.031626226 -0.001273446 0.006199176 12 1 -0.000965812 -0.000019674 0.000178456 13 6 0.027649164 -0.000106340 -0.004792479 14 1 0.003143539 0.000006551 -0.000708636 15 1 -0.001277446 -0.000040007 0.000083272 16 1 -0.000114758 0.000137198 0.000315727 ------------------------------------------------------------------- Cartesian Forces: Max 0.031631020 RMS 0.008788561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076299 Magnitude of corrector gradient = 0.0603196660 Magnitude of analytic gradient = 0.0608889343 Magnitude of difference = 0.0020863219 Angle between gradients (degrees)= 1.8977 Pt 9 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: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31764 NET REACTION COORDINATE UP TO THIS POINT = 2.51720 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 2 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 -1.418516 0.031585 -0.312074 2 1 0 -1.825204 0.003645 -1.307610 3 6 0 -1.182645 1.196751 0.267155 4 1 0 -0.809335 1.265829 1.268476 5 6 0 -0.823217 -1.228094 0.211439 6 1 0 -1.273119 -2.116715 -0.212898 7 1 0 -1.427077 2.130073 -0.205049 8 1 0 -0.870756 -1.286759 1.291613 9 6 0 1.418555 0.031627 0.312049 10 1 0 1.825347 0.003693 1.307544 11 6 0 0.823254 -1.228073 -0.211423 12 1 0 0.870788 -1.286770 -1.291607 13 6 0 1.182584 1.196791 -0.267142 14 1 0 1.427020 2.130116 0.205054 15 1 0 1.273184 -2.116676 0.212917 16 1 0 0.809224 1.265882 -1.268448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075764 0.000000 3 C 1.322404 2.077563 0.000000 4 H 2.095853 3.043242 1.070877 0.000000 5 C 1.488367 2.197423 2.451972 2.708722 0.000000 6 H 2.155497 2.449310 3.349283 3.721716 1.082646 7 H 2.101233 2.428136 1.074157 1.816535 3.437353 8 H 2.147064 3.054844 2.704554 2.553432 1.082810 9 C 2.904910 3.625748 2.850574 2.720570 2.573433 10 H 3.625822 4.490607 3.399090 2.921654 3.119877 11 C 2.573402 3.119789 3.183149 3.327911 1.699905 12 H 2.817527 2.988946 3.579693 3.986553 2.265445 13 C 2.850517 3.398965 2.424826 2.516075 3.183135 14 H 3.573280 4.169772 2.772252 2.622812 4.042423 15 H 3.483660 4.050651 4.124662 4.110040 2.276944 16 H 2.720471 2.921470 2.516028 3.009272 3.327889 6 7 8 9 10 6 H 0.000000 7 H 4.249585 0.000000 8 H 1.764731 3.771502 0.000000 9 C 3.483684 3.573302 2.817557 0.000000 10 H 4.050724 4.169855 2.989061 1.075765 0.000000 11 C 2.276943 4.042421 2.265442 1.488371 2.197430 12 H 2.539441 4.258592 3.115445 2.147075 3.054843 13 C 4.124651 2.772220 3.579657 1.322404 2.077562 14 H 5.049853 2.883411 4.258570 2.101232 2.428132 15 H 2.581662 5.049850 2.539453 2.155497 2.449297 16 H 4.110025 2.622724 3.986505 2.095863 3.043249 11 12 13 14 15 11 C 0.000000 12 H 1.082822 0.000000 13 C 2.451976 2.704593 0.000000 14 H 3.437356 3.771538 1.074157 0.000000 15 H 1.082644 1.764727 3.349288 4.249585 0.000000 16 H 2.708747 2.553500 1.070880 1.816530 3.721748 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): 4.5658211 3.8752542 2.4019728 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 230.4232810281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657303375 A.U. after 11 cycles Convg = 0.1754D-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 Calling FoFJK, ICntrl= 2147 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 0.002526582 -0.000561235 -0.001992666 2 1 -0.000649146 -0.000442807 0.000240567 3 6 -0.025530165 0.000782977 0.005268186 4 1 -0.000477657 0.000234137 -0.000630392 5 6 0.024034895 -0.000238342 -0.004678035 6 1 0.001584399 0.000291791 0.000006286 7 1 -0.003732978 -0.000156488 0.000885370 8 1 0.001377834 0.000090990 -0.000773333 9 6 -0.002531476 -0.000562739 0.001997318 10 1 0.000646843 -0.000442798 -0.000240888 11 6 -0.024030358 -0.000242338 0.004666823 12 1 -0.001378990 0.000092242 0.000780980 13 6 0.025532758 0.000787109 -0.005274410 14 1 0.003733277 -0.000156196 -0.000884744 15 1 -0.001583641 0.000291002 -0.000004932 16 1 0.000477824 0.000232696 0.000633872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025532758 RMS 0.007392602 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 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 -1.418377 0.030874 -0.312213 2 1 0 -1.825966 0.002829 -1.307343 3 6 0 -1.183078 1.197044 0.267372 4 1 0 -0.810969 1.266352 1.268422 5 6 0 -0.824440 -1.227642 0.211538 6 1 0 -1.270830 -2.116704 -0.213305 7 1 0 -1.432310 2.129614 -0.203681 8 1 0 -0.868023 -1.286439 1.290723 9 6 0 1.418416 0.030915 0.312188 10 1 0 1.826104 0.002877 1.307278 11 6 0 0.824478 -1.227621 -0.211523 12 1 0 0.868049 -1.286448 -1.290712 13 6 0 1.183017 1.197085 -0.267360 14 1 0 1.432253 2.129657 0.203686 15 1 0 1.270896 -2.116665 0.213326 16 1 0 0.810857 1.266404 -1.268392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075732 0.000000 3 C 1.323343 2.078264 0.000000 4 H 2.096129 3.043234 1.070219 0.000000 5 C 1.486923 2.196387 2.451702 2.708725 0.000000 6 H 2.154911 2.448983 3.349578 3.721835 1.081751 7 H 2.101591 2.428220 1.074102 1.816142 3.437017 8 H 2.146534 3.054475 2.704476 2.553526 1.081664 9 C 2.904697 3.626249 2.851251 2.722286 2.573810 10 H 3.626319 4.491532 3.400384 2.924385 3.120930 11 C 2.573780 3.120846 3.184120 3.329388 1.702325 12 H 2.814345 2.986675 3.578055 3.985606 2.263787 13 C 2.851194 3.400263 2.425767 2.517817 3.184105 14 H 3.577308 4.174038 2.777369 2.628878 4.045267 15 H 3.481422 4.049104 4.123781 4.110011 2.276136 16 H 2.722186 2.924205 2.517769 3.010937 3.329363 6 7 8 9 10 6 H 0.000000 7 H 4.249399 0.000000 8 H 1.764566 3.771085 0.000000 9 C 3.481444 3.577330 2.814384 0.000000 10 H 4.049172 4.174118 2.986793 1.075732 0.000000 11 C 2.276134 4.045267 2.263794 1.486926 2.196392 12 H 2.534745 4.259433 3.110909 2.146541 3.054469 13 C 4.123770 2.777337 3.578027 1.323344 2.078263 14 H 5.050952 2.893383 4.259417 2.101590 2.428215 15 H 2.577282 5.050951 2.534765 2.154911 2.448969 16 H 4.109993 2.628791 3.985564 2.096137 3.043238 11 12 13 14 15 11 C 0.000000 12 H 1.081669 0.000000 13 C 2.451707 2.704513 0.000000 14 H 3.437020 3.771118 1.074102 0.000000 15 H 1.081751 1.764561 3.349585 4.249398 0.000000 16 H 2.708748 2.553590 1.070221 1.816137 3.721865 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): 4.5664405 3.8728190 2.4011825 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 230.4127423336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657342621 A.U. after 9 cycles Convg = 0.7006D-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 Calling FoFJK, ICntrl= 2147 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 0.002313881 0.000655033 -0.001534116 2 1 -0.000645216 -0.000420752 0.000226361 3 6 -0.026041823 -0.000192192 0.004410521 4 1 -0.000219828 0.000261110 -0.000204909 5 6 0.025308204 -0.000125787 -0.005052116 6 1 0.001098414 -0.000117844 -0.000100945 7 1 -0.003456176 -0.000111053 0.000782197 8 1 0.000943178 0.000052432 -0.000037555 9 6 -0.002319694 0.000654451 0.001537512 10 1 0.000643494 -0.000420798 -0.000225990 11 6 -0.025304147 -0.000129777 0.005047031 12 1 -0.000943369 0.000053205 0.000040089 13 6 0.026044851 -0.000189603 -0.004415727 14 1 0.003456426 -0.000110450 -0.000781605 15 1 -0.001098104 -0.000117993 0.000101530 16 1 0.000219907 0.000260018 0.000207722 ------------------------------------------------------------------- Cartesian Forces: Max 0.026044851 RMS 0.007603003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000117812 Magnitude of corrector gradient = 0.0517691948 Magnitude of analytic gradient = 0.0526751509 Magnitude of difference = 0.0025342893 Angle between gradients (degrees)= 2.5971 Pt 10 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: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31731 NET REACTION COORDINATE UP TO THIS POINT = 2.83451 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 2 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 -1.416637 0.031797 -0.313501 2 1 0 -1.832205 -0.001022 -1.305248 3 6 0 -1.205816 1.196793 0.271254 4 1 0 -0.812456 1.268486 1.264664 5 6 0 -0.801930 -1.228219 0.207436 6 1 0 -1.260020 -2.115479 -0.212719 7 1 0 -1.465472 2.128321 -0.196661 8 1 0 -0.860319 -1.285761 1.287794 9 6 0 1.416669 0.031838 0.313478 10 1 0 1.832323 -0.000974 1.305191 11 6 0 0.801970 -1.228199 -0.207422 12 1 0 0.860371 -1.285782 -1.287794 13 6 0 1.205758 1.196834 -0.271242 14 1 0 1.465413 2.128364 0.196670 15 1 0 1.260083 -2.115439 0.212745 16 1 0 0.812368 1.268547 -1.264645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075795 0.000000 3 C 1.320455 2.076651 0.000000 4 H 2.094049 3.042365 1.070858 0.000000 5 C 1.495620 2.203564 2.459244 2.711343 0.000000 6 H 2.155337 2.447844 3.347882 3.719435 1.083332 7 H 2.100345 2.428489 1.074295 1.816925 3.445278 8 H 2.146996 3.052701 2.704773 2.554800 1.083463 9 C 2.901848 3.629950 2.869901 2.720855 2.553658 10 H 3.630011 4.499240 3.425487 2.933944 3.106523 11 C 2.553637 3.106455 3.184482 3.317657 1.656684 12 H 2.805357 2.983434 3.586494 3.979658 2.236576 13 C 2.869853 3.425383 2.471840 2.537189 3.184466 14 H 3.600289 4.202895 2.829991 2.658700 4.050630 15 H 3.471655 4.041944 4.129766 4.105229 2.244791 16 H 2.720789 2.933807 2.537165 3.006237 3.317653 6 7 8 9 10 6 H 0.000000 7 H 4.248800 0.000000 8 H 1.760606 3.771707 0.000000 9 C 3.471673 3.600308 2.805358 0.000000 10 H 4.042001 4.202965 2.983505 1.075797 0.000000 11 C 2.244794 4.050634 2.236558 1.495622 2.203567 12 H 2.517984 4.272729 3.097488 2.147012 3.052703 13 C 4.129759 2.829965 3.586439 1.320454 2.076649 14 H 5.060216 2.957160 4.272684 2.100343 2.428481 15 H 2.555766 5.060214 2.517976 2.155334 2.447828 16 H 4.105237 2.658639 3.979613 2.094063 3.042376 11 12 13 14 15 11 C 0.000000 12 H 1.083481 0.000000 13 C 2.459249 2.704821 0.000000 14 H 3.445281 3.771750 1.074295 0.000000 15 H 1.083330 1.760602 3.347888 4.248798 0.000000 16 H 2.711378 2.554885 1.070863 1.816919 3.719475 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): 4.5671094 3.8596324 2.3957658 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 230.4448791686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.662007624 A.U. after 11 cycles Convg = 0.2074D-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 Calling FoFJK, ICntrl= 2147 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 0.001981947 -0.001185241 -0.001683828 2 1 -0.000621267 -0.000519578 0.000256496 3 6 -0.023453639 0.000563124 0.004671876 4 1 -0.000801560 0.000333868 -0.000513330 5 6 0.016069681 0.000647921 -0.002948146 6 1 0.001362737 0.000328257 0.000057488 7 1 -0.003871601 -0.000347919 0.000925311 8 1 0.001269014 0.000180473 -0.000716735 9 6 -0.001985138 -0.001187021 0.001689121 10 1 0.000618836 -0.000519459 -0.000257378 11 6 -0.016065306 0.000643447 0.002932850 12 1 -0.001271438 0.000182537 0.000728021 13 6 0.023456056 0.000568468 -0.004680248 14 1 0.003871924 -0.000347598 -0.000924409 15 1 -0.001361631 0.000327146 -0.000055722 16 1 0.000801386 0.000331574 0.000518633 ------------------------------------------------------------------- Cartesian Forces: Max 0.023456056 RMS 0.006019309 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 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 -1.416563 0.031040 -0.313626 2 1 0 -1.833125 -0.002017 -1.304907 3 6 0 -1.206426 1.197050 0.271458 4 1 0 -0.814462 1.269145 1.264652 5 6 0 -0.803992 -1.227667 0.207759 6 1 0 -1.257594 -2.115454 -0.213090 7 1 0 -1.472101 2.127491 -0.195031 8 1 0 -0.857483 -1.285271 1.286947 9 6 0 1.416595 0.031081 0.313603 10 1 0 1.833235 -0.001969 1.304852 11 6 0 0.804034 -1.227648 -0.207746 12 1 0 0.857525 -1.285291 -1.286939 13 6 0 1.206369 1.197092 -0.271447 14 1 0 1.472041 2.127533 0.195041 15 1 0 1.257660 -2.115415 0.213118 16 1 0 0.814377 1.269204 -1.264633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075758 0.000000 3 C 1.321386 2.077364 0.000000 4 H 2.094371 3.042394 1.070172 0.000000 5 C 1.493796 2.202156 2.458712 2.711310 0.000000 6 H 2.154719 2.447431 3.348147 3.719623 1.082144 7 H 2.100537 2.428367 1.074204 1.816568 3.444661 8 H 2.146411 3.052266 2.704607 2.554876 1.082047 9 C 2.901758 3.630613 2.870802 2.723035 2.554732 10 H 3.630668 4.500338 3.427111 2.937286 3.108202 11 C 2.554713 3.108141 3.186024 3.319858 1.660841 12 H 2.802061 2.981059 3.584761 3.978857 2.235639 13 C 2.870754 3.427014 2.473120 2.539399 3.186008 14 H 3.605282 4.208200 2.836516 2.666270 4.054363 15 H 3.469322 4.040272 4.128868 4.105443 2.244668 16 H 2.722969 2.937157 2.539375 3.008389 3.319852 6 7 8 9 10 6 H 0.000000 7 H 4.248402 0.000000 8 H 1.760512 3.771069 0.000000 9 C 3.469338 3.605303 2.802073 0.000000 10 H 4.040321 4.208265 2.981132 1.075759 0.000000 11 C 2.244670 4.054369 2.235635 1.493798 2.202157 12 H 2.513176 4.273933 3.092918 2.146422 3.052263 13 C 4.128860 2.836491 3.584718 1.321386 2.077361 14 H 5.061662 2.969870 4.273895 2.100535 2.428358 15 H 2.551109 5.061663 2.513180 2.154716 2.447412 16 H 4.105450 2.666212 3.978821 2.094384 3.042402 11 12 13 14 15 11 C 0.000000 12 H 1.082055 0.000000 13 C 2.458718 2.704652 0.000000 14 H 3.444664 3.771109 1.074203 0.000000 15 H 1.082143 1.760507 3.348155 4.248399 0.000000 16 H 2.711344 2.554957 1.070176 1.816563 3.719663 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): 4.5681277 3.8554861 2.3944633 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 230.4199161820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.662063309 A.U. after 9 cycles Convg = 0.8230D-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 Calling FoFJK, ICntrl= 2147 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 0.001659375 0.000056433 -0.001205291 2 1 -0.000625381 -0.000482363 0.000241945 3 6 -0.024057690 -0.000428603 0.003813557 4 1 -0.000514462 0.000361556 -0.000084262 5 6 0.018149379 0.000837924 -0.003548351 6 1 0.000729250 -0.000205733 -0.000086469 7 1 -0.003515537 -0.000263678 0.000796610 8 1 0.000744022 0.000125261 0.000174704 9 6 -0.001663745 0.000056071 0.001208732 10 1 0.000623778 -0.000482312 -0.000241834 11 6 -0.018145943 0.000833470 0.003541168 12 1 -0.000744972 0.000126733 -0.000170179 13 6 0.024060751 -0.000425525 -0.003820429 14 1 0.003515805 -0.000262877 -0.000795714 15 1 -0.000728697 -0.000206042 0.000087215 16 1 0.000514067 0.000359685 0.000088597 ------------------------------------------------------------------- Cartesian Forces: Max 0.024060751 RMS 0.006310533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000207314 Magnitude of corrector gradient = 0.0423806582 Magnitude of analytic gradient = 0.0437206526 Magnitude of difference = 0.0032799578 Angle between gradients (degrees)= 3.9856 Pt 11 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: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31657 NET REACTION COORDINATE UP TO THIS POINT = 3.15108 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 2 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 -1.415276 0.031530 -0.314831 2 1 0 -1.840245 -0.007202 -1.302399 3 6 0 -1.231091 1.196532 0.275479 4 1 0 -0.819493 1.272695 1.261197 5 6 0 -0.784466 -1.227522 0.204448 6 1 0 -1.248709 -2.114208 -0.211763 7 1 0 -1.511598 2.124842 -0.187115 8 1 0 -0.850512 -1.283608 1.285005 9 6 0 1.415300 0.031570 0.314810 10 1 0 1.840333 -0.007153 1.302354 11 6 0 0.784511 -1.227504 -0.204435 12 1 0 0.850586 -1.283643 -1.285011 13 6 0 1.231037 1.196574 -0.275467 14 1 0 1.511534 2.124885 0.187130 15 1 0 1.248771 -2.114167 0.211798 16 1 0 0.819439 1.272764 -1.261193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075820 0.000000 3 C 1.318947 2.075992 0.000000 4 H 2.092681 3.041725 1.070913 0.000000 5 C 1.500927 2.207813 2.465879 2.714596 0.000000 6 H 2.154659 2.445174 3.346448 3.718192 1.083958 7 H 2.099416 2.428472 1.074447 1.817353 3.452592 8 H 2.146630 3.050154 2.704640 2.556602 1.084025 9 C 2.899760 3.635305 2.891725 2.725865 2.537019 10 H 3.635351 4.509035 3.454994 2.952013 3.095848 11 C 2.537009 3.095804 3.188875 3.312386 1.621380 12 H 2.793753 2.978284 3.594409 3.975827 2.212472 13 C 2.891686 3.454915 2.523018 2.563553 3.188858 14 H 3.633224 4.242512 2.896832 2.704354 4.063317 15 H 3.460996 4.034118 4.136967 4.104849 2.218162 16 H 2.725842 2.951936 2.563561 3.008080 3.312408 6 7 8 9 10 6 H 0.000000 7 H 4.247265 0.000000 8 H 1.757490 3.771167 0.000000 9 C 3.461009 3.633242 2.793722 0.000000 10 H 4.034156 4.242566 2.978304 1.075824 0.000000 11 C 2.218170 4.063329 2.212438 1.500926 2.207812 12 H 2.499748 4.289879 3.081999 2.146652 3.050162 13 C 4.136964 2.896815 3.594332 1.318944 2.075987 14 H 5.074245 3.046209 4.289804 2.099411 2.428460 15 H 2.533141 5.074245 2.499718 2.154654 2.445152 16 H 4.104889 2.704332 3.975789 2.092701 3.041741 11 12 13 14 15 11 C 0.000000 12 H 1.084049 0.000000 13 C 2.465884 2.704699 0.000000 14 H 3.452593 3.771222 1.074447 0.000000 15 H 1.083955 1.757486 3.346453 4.247259 0.000000 16 H 2.714645 2.556708 1.070922 1.817346 3.718243 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): 4.5710294 3.8309637 2.3855677 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 230.3654486203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665941672 A.U. after 11 cycles Convg = 0.2277D-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 Calling FoFJK, ICntrl= 2147 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 0.001015298 -0.001638781 -0.001357446 2 1 -0.000565326 -0.000535958 0.000244792 3 6 -0.021119017 0.000449013 0.003997605 4 1 -0.001081071 0.000381058 -0.000402327 5 6 0.008203897 0.001210026 -0.001105783 6 1 0.001087090 0.000415131 0.000149694 7 1 -0.003756284 -0.000547956 0.000902583 8 1 0.001088563 0.000268300 -0.000692532 9 6 -0.001016776 -0.001640900 0.001363779 10 1 0.000562654 -0.000535720 -0.000246357 11 6 -0.008199551 0.001204661 0.001085644 12 1 -0.001092499 0.000271424 0.000708091 13 6 0.021121454 0.000456039 -0.004009110 14 1 0.003756670 -0.000547583 -0.000901340 15 1 -0.001085568 0.000413606 -0.000147458 16 1 0.001080468 0.000377640 0.000410165 ------------------------------------------------------------------- Cartesian Forces: Max 0.021121454 RMS 0.004823074 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 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 -1.415372 0.030673 -0.314934 2 1 0 -1.841293 -0.008318 -1.302038 3 6 0 -1.231713 1.196806 0.275642 4 1 0 -0.822016 1.273442 1.261297 5 6 0 -0.787676 -1.226871 0.205061 6 1 0 -1.246259 -2.114161 -0.212040 7 1 0 -1.519407 2.123611 -0.185321 8 1 0 -0.847636 -1.282889 1.284213 9 6 0 1.415397 0.030713 0.314913 10 1 0 1.841370 -0.008268 1.301996 11 6 0 0.787723 -1.226853 -0.205050 12 1 0 0.847697 -1.282922 -1.284208 13 6 0 1.231659 1.196849 -0.275631 14 1 0 1.519342 2.123654 0.185339 15 1 0 1.246324 -2.114120 0.212079 16 1 0 0.821966 1.273509 -1.261292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075780 0.000000 3 C 1.319991 2.076773 0.000000 4 H 2.093096 3.041795 1.070159 0.000000 5 C 1.498604 2.205975 2.465027 2.714475 0.000000 6 H 2.153949 2.444736 3.346721 3.718407 1.082384 7 H 2.099527 2.428124 1.074348 1.817098 3.451602 8 H 2.145936 3.049685 2.704370 2.556562 1.082267 9 C 2.899994 3.636218 2.892837 2.728743 2.539117 10 H 3.636255 4.510321 3.456797 2.956022 3.098410 11 C 2.539109 3.098376 3.191130 3.315556 1.627905 12 H 2.790431 2.975836 3.592510 3.975240 2.212580 13 C 2.892799 3.456728 2.524303 2.566242 3.191112 14 H 3.639147 4.248700 2.904394 2.713393 4.068013 15 H 3.458685 4.032410 4.136053 4.105419 2.219103 16 H 2.728721 2.955958 2.566252 3.011002 3.315575 6 7 8 9 10 6 H 0.000000 7 H 4.246650 0.000000 8 H 1.757466 3.770285 0.000000 9 C 3.458696 3.639167 2.790414 0.000000 10 H 4.032436 4.248746 2.975857 1.075781 0.000000 11 C 2.219109 4.068028 2.212565 1.498602 2.205971 12 H 2.495026 4.291294 3.077489 2.145952 3.049685 13 C 4.136050 2.904378 3.592448 1.319991 2.076767 14 H 5.075975 3.061272 4.291228 2.099522 2.428109 15 H 2.528408 5.075979 2.495012 2.153943 2.444711 16 H 4.105459 2.713377 3.975216 2.093114 3.041806 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 C 2.465034 2.704426 0.000000 14 H 3.451603 3.770336 1.074347 0.000000 15 H 1.082383 1.757461 3.346729 4.246643 0.000000 16 H 2.714522 2.556663 1.070165 1.817091 3.718458 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): 4.5723253 3.8248967 2.3836413 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 230.3183699361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.666020199 A.U. after 9 cycles Convg = 0.3823D-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 Calling FoFJK, ICntrl= 2147 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 0.000610306 -0.000226351 -0.000814433 2 1 -0.000579405 -0.000489268 0.000232082 3 6 -0.021885124 -0.000673592 0.003053417 4 1 -0.000744093 0.000421234 0.000051659 5 6 0.011456963 0.001502423 -0.002028704 6 1 0.000283919 -0.000290124 -0.000047902 7 1 -0.003305785 -0.000432917 0.000760726 8 1 0.000464097 0.000189268 0.000395352 9 6 -0.000613455 -0.000226231 0.000817947 10 1 0.000577912 -0.000489110 -0.000232175 11 6 -0.011454104 0.001497152 0.002019372 12 1 -0.000465896 0.000191613 -0.000388823 13 6 0.021888801 -0.000669982 -0.003062056 14 1 0.003306106 -0.000431882 -0.000759494 15 1 -0.000283098 -0.000290631 0.000048794 16 1 0.000742856 0.000418400 -0.000045761 ------------------------------------------------------------------- Cartesian Forces: Max 0.021888801 RMS 0.005168551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000345025 Magnitude of corrector gradient = 0.0342060528 Magnitude of analytic gradient = 0.0358087715 Magnitude of difference = 0.0041695816 Angle between gradients (degrees)= 6.3048 Pt 12 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: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31548 NET REACTION COORDINATE UP TO THIS POINT = 3.46656 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 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 -1.415159 0.030883 -0.315950 2 1 0 -1.849335 -0.014665 -1.299225 3 6 0 -1.258376 1.195889 0.279629 4 1 0 -0.831115 1.278366 1.258236 5 6 0 -0.772116 -1.226036 0.202893 6 1 0 -1.240596 -2.112849 -0.209488 7 1 0 -1.564369 2.119220 -0.176971 8 1 0 -0.842332 -1.279986 1.283652 9 6 0 1.415175 0.030924 0.315930 10 1 0 1.849388 -0.014612 1.299196 11 6 0 0.772165 -1.226020 -0.202882 12 1 0 0.842425 -1.280035 -1.283662 13 6 0 1.258327 1.195932 -0.279617 14 1 0 1.564297 2.119263 0.176996 15 1 0 1.240658 -2.112806 0.209532 16 1 0 0.831099 1.278442 -1.258250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.317776 2.075441 0.000000 4 H 2.091741 3.041268 1.070993 0.000000 5 C 1.504177 2.210018 2.471449 2.718319 0.000000 6 H 2.153461 2.441407 3.344742 3.717825 1.084420 7 H 2.098268 2.427782 1.074549 1.817833 3.458714 8 H 2.145981 3.047351 2.703907 2.558503 1.084380 9 C 2.900011 3.642504 2.916563 2.736763 2.525266 10 H 3.642531 4.520216 3.487554 2.976335 3.088966 11 C 2.525267 3.088950 3.197117 3.313204 1.596701 12 H 2.784180 2.974386 3.603809 3.975851 2.195336 13 C 2.916536 3.487508 2.578090 2.595680 3.197099 14 H 3.671714 4.287862 2.971639 2.759382 4.080505 15 H 3.453244 4.028226 4.146992 4.109996 2.199468 16 H 2.736788 2.976329 2.595726 3.015901 3.313253 6 7 8 9 10 6 H 0.000000 7 H 4.244560 0.000000 8 H 1.755488 3.769530 0.000000 9 C 3.453251 3.671732 2.784117 0.000000 10 H 4.028241 4.287895 2.974352 1.075837 0.000000 11 C 2.199480 4.080526 2.195289 1.504173 2.210013 12 H 2.487248 4.309565 3.070750 2.146008 3.047364 13 C 4.146994 2.971634 3.603713 1.317772 2.075433 14 H 5.091911 3.148625 4.309460 2.098261 2.427763 15 H 2.516386 5.091915 2.487201 2.153452 2.441380 16 H 4.110070 2.759409 3.975826 2.091768 3.041288 11 12 13 14 15 11 C 0.000000 12 H 1.084408 0.000000 13 C 2.471455 2.703977 0.000000 14 H 3.458713 3.769595 1.074548 0.000000 15 H 1.084417 1.755485 3.344746 4.244551 0.000000 16 H 2.718383 2.558628 1.071006 1.817826 3.717887 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): 4.5778247 3.7869104 2.3704575 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 230.1396857573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669250330 A.U. after 11 cycles Convg = 0.2192D-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 Calling FoFJK, ICntrl= 2147 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 -0.000231255 -0.001958498 -0.001045935 2 1 -0.000496508 -0.000494995 0.000204353 3 6 -0.018750891 0.000477014 0.003304159 4 1 -0.001275655 0.000369623 -0.000279253 5 6 0.002244732 0.001471303 0.000337202 6 1 0.000832690 0.000490314 0.000245599 7 1 -0.003391851 -0.000684060 0.000808336 8 1 0.000892681 0.000329999 -0.000655084 9 6 0.000231375 -0.001960894 0.001053507 10 1 0.000493699 -0.000494701 -0.000206529 11 6 -0.002240638 0.001465121 -0.000360349 12 1 -0.000897773 0.000334068 0.000673359 13 6 0.018753186 0.000485588 -0.003319214 14 1 0.003392298 -0.000683633 -0.000806865 15 1 -0.000830920 0.000488548 -0.000243153 16 1 0.001274830 0.000365204 0.000289867 ------------------------------------------------------------------- Cartesian Forces: Max 0.018753186 RMS 0.004043954 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 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 -1.415490 0.029944 -0.316021 2 1 0 -1.850272 -0.015688 -1.298973 3 6 0 -1.258707 1.196220 0.279713 4 1 0 -0.834073 1.279043 1.258553 5 6 0 -0.776193 -1.225357 0.203726 6 1 0 -1.238412 -2.112803 -0.209615 7 1 0 -1.571740 2.117828 -0.175414 8 1 0 -0.839747 -1.279110 1.283000 9 6 0 1.415507 0.029984 0.316003 10 1 0 1.850312 -0.015635 1.298947 11 6 0 0.776244 -1.225341 -0.203716 12 1 0 0.839824 -1.279155 -1.282998 13 6 0 1.258659 1.196264 -0.279703 14 1 0 1.571667 2.117871 0.175442 15 1 0 1.238477 -2.112761 0.209663 16 1 0 0.834062 1.279115 -1.258565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075784 0.000000 3 C 1.318969 2.076275 0.000000 4 H 2.092266 3.041369 1.070187 0.000000 5 C 1.501538 2.207951 2.470349 2.718092 0.000000 6 H 2.152683 2.441099 3.345069 3.718013 1.082616 7 H 2.098439 2.427314 1.074473 1.817684 3.457387 8 H 2.145221 3.046963 2.703584 2.558275 1.082480 9 C 2.900689 3.643562 2.917678 2.740284 2.528247 10 H 3.643578 4.521450 3.489044 2.980561 3.092161 11 C 2.528251 3.092157 3.199795 3.317121 1.605014 12 H 2.781227 2.972074 3.601858 3.975649 2.196531 13 C 2.917652 3.489010 2.578775 2.598578 3.199777 14 H 3.677510 4.293675 2.978478 2.768455 4.085390 15 H 3.451242 4.026670 4.146106 4.110957 2.201458 16 H 2.740310 2.980570 2.598625 3.019694 3.317166 6 7 8 9 10 6 H 0.000000 7 H 4.243880 0.000000 8 H 1.755528 3.768551 0.000000 9 C 3.451245 3.677530 2.781183 0.000000 10 H 4.026672 4.293698 2.972042 1.075786 0.000000 11 C 2.201469 4.085415 2.196507 1.501534 2.207941 12 H 2.483181 4.310670 3.066806 2.145241 3.046967 13 C 4.146107 2.978476 3.601780 1.318968 2.076268 14 H 5.093468 3.162928 4.310577 2.098431 2.427293 15 H 2.512126 5.093476 2.483152 2.152674 2.441069 16 H 4.111028 2.768490 3.975639 2.092289 3.041382 11 12 13 14 15 11 C 0.000000 12 H 1.082491 0.000000 13 C 2.470358 2.703650 0.000000 14 H 3.457387 3.768611 1.074472 0.000000 15 H 1.082615 1.755522 3.345076 4.243870 0.000000 16 H 2.718152 2.558394 1.070195 1.817676 3.718073 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): 4.5790358 3.7799962 2.3682116 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 230.0740253732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669338317 A.U. after 9 cycles Convg = 0.4407D-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 Calling FoFJK, ICntrl= 2147 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 -0.000625363 -0.000326309 -0.000436571 2 1 -0.000517616 -0.000451820 0.000189350 3 6 -0.019655495 -0.000809180 0.002257660 4 1 -0.000890156 0.000424322 0.000187758 5 6 0.006449304 0.001809394 -0.000810298 6 1 -0.000046314 -0.000321441 0.000011284 7 1 -0.002909709 -0.000560531 0.000677477 8 1 0.000240635 0.000236037 0.000504506 9 6 0.000623509 -0.000325466 0.000440139 10 1 0.000516321 -0.000451602 -0.000189539 11 6 -0.006447258 0.001803770 0.000800047 12 1 -0.000243022 0.000239077 -0.000497037 13 6 0.019659791 -0.000805600 -0.002267352 14 1 0.002910071 -0.000559341 -0.000676118 15 1 0.000047323 -0.000322127 -0.000010420 16 1 0.000887979 0.000420815 -0.000180886 ------------------------------------------------------------------- Cartesian Forces: Max 0.019659791 RMS 0.004328179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000400962 Magnitude of corrector gradient = 0.0285777017 Magnitude of analytic gradient = 0.0299865049 Magnitude of difference = 0.0045049390 Angle between gradients (degrees)= 8.3825 Pt 13 Step number 2 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 -1.415778 0.030230 -0.315890 2 1 0 -1.850134 -0.015632 -1.298992 3 6 0 -1.258939 1.195937 0.279559 4 1 0 -0.834760 1.279270 1.258932 5 6 0 -0.776192 -1.225356 0.203778 6 1 0 -1.240837 -2.113036 -0.209250 7 1 0 -1.570300 2.117599 -0.175773 8 1 0 -0.841609 -1.279019 1.284077 9 6 0 1.415796 0.030270 0.315872 10 1 0 1.850183 -0.015578 1.298963 11 6 0 0.776242 -1.225341 -0.203769 12 1 0 0.841677 -1.279056 -1.284071 13 6 0 1.258891 1.195981 -0.279549 14 1 0 1.570229 2.117643 0.175798 15 1 0 1.240904 -2.112995 0.209296 16 1 0 0.834731 1.279333 -1.258937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075760 0.000000 3 C 1.318344 2.075870 0.000000 4 H 2.092306 3.041502 1.070534 0.000000 5 C 1.501873 2.207964 2.470111 2.718443 0.000000 6 H 2.153036 2.440878 3.344931 3.718628 1.083726 7 H 2.097765 2.427056 1.074120 1.817194 3.456879 8 H 2.145623 3.047215 2.703447 2.558421 1.083608 9 C 2.901195 3.643651 2.917928 2.741234 2.528631 10 H 3.643672 4.521252 3.489068 2.981133 3.092061 11 C 2.528633 3.092049 3.199712 3.317815 1.605038 12 H 2.783470 2.973602 3.603209 3.977730 2.198654 13 C 2.917901 3.489027 2.579160 2.599468 3.199694 14 H 3.676315 4.292407 2.977331 2.767675 4.084375 15 H 3.453577 4.028447 4.147672 4.113098 2.203772 16 H 2.741238 2.981114 2.599496 3.021070 3.317842 6 7 8 9 10 6 H 0.000000 7 H 4.243576 0.000000 8 H 1.756415 3.768178 0.000000 9 C 3.453580 3.676333 2.783439 0.000000 10 H 4.028454 4.292435 2.973591 1.075762 0.000000 11 C 2.203779 4.084396 2.198638 1.501870 2.207958 12 H 2.487494 4.310826 3.070641 2.145638 3.047216 13 C 4.147671 2.977326 3.603144 1.318343 2.075862 14 H 5.094016 3.160147 4.310749 2.097760 2.427037 15 H 2.516788 5.094023 2.487475 2.153028 2.440851 16 H 4.113149 2.767690 3.977713 2.092323 3.041512 11 12 13 14 15 11 C 0.000000 12 H 1.083614 0.000000 13 C 2.470120 2.703505 0.000000 14 H 3.456882 3.768232 1.074120 0.000000 15 H 1.083726 1.756411 3.344939 4.243569 0.000000 16 H 2.718491 2.558521 1.070542 1.817192 3.718679 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): 4.5794989 3.7786363 2.3678900 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 230.0544307086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669335493 A.U. after 8 cycles Convg = 0.5139D-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 Calling FoFJK, ICntrl= 2147 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 -0.000487370 -0.001066863 -0.000780142 2 1 -0.000514526 -0.000426206 0.000162434 3 6 -0.019349523 -0.000214431 0.002921035 4 1 -0.000941296 0.000324893 -0.000042444 5 6 0.005816915 0.001215510 -0.000388602 6 1 0.000500339 0.000240348 0.000212667 7 1 -0.003086319 -0.000346336 0.000555997 8 1 0.000538689 0.000273271 -0.000257523 9 6 0.000486366 -0.001066842 0.000784710 10 1 0.000513034 -0.000426221 -0.000163118 11 6 -0.005815318 0.001211695 0.000382297 12 1 -0.000540215 0.000275416 0.000261807 13 6 0.019352287 -0.000210594 -0.002930075 14 1 0.003086312 -0.000346148 -0.000555727 15 1 -0.000499661 0.000239848 -0.000212333 16 1 0.000940287 0.000322659 0.000049017 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352287 RMS 0.004246089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021224 Magnitude of corrector gradient = 0.0294135554 Magnitude of analytic gradient = 0.0294177658 Magnitude of difference = 0.0014291916 Angle between gradients (degrees)= 2.7840 Pt 13 Step number 3 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.78048 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 3 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 -1.416338 0.028977 -0.317123 2 1 0 -1.858662 -0.023056 -1.296414 3 6 0 -1.286740 1.195585 0.283749 4 1 0 -0.848735 1.284699 1.256894 5 6 0 -0.766856 -1.223579 0.202870 6 1 0 -1.231485 -2.111661 -0.207003 7 1 0 -1.622577 2.111930 -0.166314 8 1 0 -0.832124 -1.274800 1.282283 9 6 0 1.416353 0.029017 0.317109 10 1 0 1.858685 -0.023001 1.296397 11 6 0 0.766908 -1.223566 -0.202863 12 1 0 0.832193 -1.274827 -1.282273 13 6 0 1.286694 1.195631 -0.283741 14 1 0 1.622500 2.111978 0.166339 15 1 0 1.231555 -2.111623 0.207046 16 1 0 0.848706 1.284753 -1.256899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.318643 2.075837 0.000000 4 H 2.092019 3.041309 1.070888 0.000000 5 C 1.503701 2.209332 2.475717 2.721972 0.000000 6 H 2.151424 2.437711 3.343915 3.718165 1.082850 7 H 2.098564 2.427145 1.074723 1.818973 3.463261 8 H 2.144584 3.044720 2.703063 2.559679 1.082596 9 C 2.902825 3.651286 2.944267 2.755097 2.519614 10 H 3.651292 4.532256 3.521947 3.006953 3.087177 11 C 2.519619 3.087182 3.210382 3.321534 1.586522 12 H 2.772600 2.967798 3.611819 3.977947 2.182942 13 C 2.944245 3.521927 2.635262 2.634682 3.210364 14 H 3.715800 4.337800 3.052415 2.825014 4.103206 15 H 3.445034 4.021435 4.157562 4.118834 2.186844 16 H 2.755101 3.006954 2.634706 3.033227 3.321551 6 7 8 9 10 6 H 0.000000 7 H 4.241854 0.000000 8 H 1.754365 3.767385 0.000000 9 C 3.445032 3.715820 2.772571 0.000000 10 H 4.021426 4.337815 2.967769 1.075811 0.000000 11 C 2.186848 4.103231 2.182930 1.503700 2.209325 12 H 2.472906 4.329132 3.057269 2.144592 3.044716 13 C 4.157558 3.052417 3.611765 1.318643 2.075831 14 H 5.111139 3.262083 4.329061 2.098560 2.427127 15 H 2.497599 5.111151 2.472888 2.151419 2.437688 16 H 4.118872 2.825037 3.977932 2.092032 3.041316 11 12 13 14 15 11 C 0.000000 12 H 1.082597 0.000000 13 C 2.475729 2.703109 0.000000 14 H 3.463264 3.767428 1.074723 0.000000 15 H 1.082852 1.754363 3.343926 4.241851 0.000000 16 H 2.722012 2.559760 1.070893 1.818973 3.718210 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): 4.5859127 3.7288753 2.3504869 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 229.7497965114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672145673 A.U. after 10 cycles Convg = 0.9581D-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 Calling FoFJK, ICntrl= 2147 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 -0.001978208 0.000204122 0.000094953 2 1 -0.000404045 -0.000458181 0.000118358 3 6 -0.016918820 -0.001355038 0.001637331 4 1 -0.001273261 0.000417336 -0.000056222 5 6 0.002059965 0.002081072 0.000321560 6 1 -0.000376148 -0.000307219 0.000126396 7 1 -0.002627788 -0.000838143 0.000652324 8 1 -0.000060428 0.000255719 0.000624367 9 6 0.001975939 0.000205765 -0.000092525 10 1 0.000403974 -0.000458102 -0.000118340 11 6 -0.002057984 0.002078826 -0.000322667 12 1 0.000059315 0.000256801 -0.000624065 13 6 0.016921389 -0.001354885 -0.001642451 14 1 0.002627747 -0.000837676 -0.000652387 15 1 0.000375828 -0.000306387 -0.000127084 16 1 0.001272523 0.000415989 0.000060451 ------------------------------------------------------------------- Cartesian Forces: Max 0.016921389 RMS 0.003619229 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 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 -1.417375 0.029256 -0.316757 2 1 0 -1.858851 -0.023451 -1.296373 3 6 0 -1.286893 1.195067 0.283412 4 1 0 -0.851343 1.285246 1.257091 5 6 0 -0.768679 -1.223258 0.203537 6 1 0 -1.234768 -2.111925 -0.205890 7 1 0 -1.624175 2.110494 -0.166457 8 1 0 -0.834735 -1.274249 1.283990 9 6 0 1.417388 0.029297 0.316742 10 1 0 1.858876 -0.023395 1.296358 11 6 0 0.768731 -1.223243 -0.203528 12 1 0 0.834825 -1.274288 -1.283998 13 6 0 1.286849 1.195111 -0.283404 14 1 0 1.624096 2.110541 0.166483 15 1 0 1.234833 -2.111884 0.205934 16 1 0 0.851332 1.285312 -1.257104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 C 1.317704 2.075487 0.000000 4 H 2.091626 3.041042 1.070461 0.000000 5 C 1.503430 2.208560 2.474514 2.722021 0.000000 6 H 2.151811 2.437284 3.343401 3.718615 1.083789 7 H 2.096881 2.426006 1.074312 1.817909 3.461599 8 H 2.144991 3.044927 2.702430 2.559690 1.083671 9 C 2.904686 3.652214 2.945041 2.758406 2.522023 10 H 3.652222 4.532520 3.522296 3.009878 3.088361 11 C 2.522030 3.088365 3.211064 3.324239 1.590388 12 H 2.776182 2.969956 3.613334 3.981396 2.187828 13 C 2.945022 3.522276 2.635418 2.636875 3.211046 14 H 3.716963 4.338755 3.053789 2.828134 4.103774 15 H 3.448462 4.023600 4.159451 4.122809 2.191740 16 H 2.758434 3.009900 2.636920 3.036492 3.324279 6 7 8 9 10 6 H 0.000000 7 H 4.240520 0.000000 8 H 1.755412 3.766098 0.000000 9 C 3.448465 3.716983 2.776123 0.000000 10 H 4.023597 4.338773 2.969903 1.075795 0.000000 11 C 2.191751 4.103800 2.187788 1.503427 2.208553 12 H 2.479348 4.330396 3.063004 2.145013 3.044938 13 C 4.159453 3.053794 3.613250 1.317702 2.075480 14 H 5.112825 3.265289 4.330297 2.096874 2.425989 15 H 2.503703 5.112834 2.479304 2.151804 2.437260 16 H 4.122873 2.828175 3.981373 2.091646 3.041057 11 12 13 14 15 11 C 0.000000 12 H 1.083692 0.000000 13 C 2.474523 2.702489 0.000000 14 H 3.461600 3.766154 1.074312 0.000000 15 H 1.083786 1.755411 3.343408 4.240513 0.000000 16 H 2.722075 2.559795 1.070469 1.817902 3.718668 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): 4.5881221 3.7234278 2.3490122 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 229.6947976911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672182653 A.U. after 9 cycles Convg = 0.3251D-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 Calling FoFJK, ICntrl= 2147 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 -0.001681562 -0.000990466 -0.000454681 2 1 -0.000449383 -0.000366684 0.000124769 3 6 -0.017275786 -0.000349407 0.002007483 4 1 -0.000963756 0.000327812 0.000183984 5 6 0.002887548 0.001372336 0.000410039 6 1 0.000139653 0.000201756 0.000272023 7 1 -0.002581911 -0.000492841 0.000486146 8 1 0.000277141 0.000297694 -0.000146345 9 6 0.001681033 -0.000991949 0.000460759 10 1 0.000447830 -0.000366275 -0.000126588 11 6 -0.002884559 0.001368939 -0.000428352 12 1 -0.000281238 0.000300704 0.000160864 13 6 0.017278295 -0.000344194 -0.002017306 14 1 0.002582442 -0.000492161 -0.000484963 15 1 -0.000138161 0.000200276 -0.000270316 16 1 0.000962414 0.000324460 -0.000177516 ------------------------------------------------------------------- Cartesian Forces: Max 0.017278295 RMS 0.003685314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037550 Magnitude of corrector gradient = 0.0248017413 Magnitude of analytic gradient = 0.0255326051 Magnitude of difference = 0.0018302856 Angle between gradients (degrees)= 3.8213 Pt 14 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: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31693 NET REACTION COORDINATE UP TO THIS POINT = 4.09741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 2 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 -1.420014 0.027904 -0.317603 2 1 0 -1.868067 -0.031239 -1.293939 3 6 0 -1.315679 1.194351 0.287215 4 1 0 -0.868447 1.291368 1.255863 5 6 0 -0.763096 -1.221016 0.203847 6 1 0 -1.229568 -2.110832 -0.201875 7 1 0 -1.676326 2.103509 -0.158000 8 1 0 -0.827177 -1.268802 1.283858 9 6 0 1.420026 0.027944 0.317591 10 1 0 1.868081 -0.031180 1.293930 11 6 0 0.763153 -1.221003 -0.203841 12 1 0 0.827188 -1.268830 -1.283841 13 6 0 1.315638 1.194397 -0.287208 14 1 0 1.676250 2.103560 0.158024 15 1 0 1.229654 -2.110794 0.201908 16 1 0 0.868433 1.291417 -1.255881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.318062 2.075392 0.000000 4 H 2.091976 3.041384 1.071312 0.000000 5 C 1.504411 2.209048 2.479172 2.725785 0.000000 6 H 2.150315 2.434130 3.342283 3.718920 1.083503 7 H 2.097451 2.425751 1.074640 1.819685 3.466610 8 H 2.144197 3.043033 2.701676 2.560655 1.082965 9 C 2.910206 3.662252 2.974140 2.777355 2.517710 10 H 3.662253 4.544872 3.556927 3.039600 3.086597 11 C 2.517723 3.086611 3.224378 3.332395 1.579762 12 H 2.768583 2.965827 3.623169 3.984957 2.178189 13 C 2.974125 3.556918 2.693286 2.675948 3.224359 14 H 3.757847 4.384945 3.129695 2.887973 4.123750 15 H 3.444512 4.019699 4.172527 4.133709 2.182376 16 H 2.777377 3.039621 2.675989 3.053787 3.332419 6 7 8 9 10 6 H 0.000000 7 H 4.238181 0.000000 8 H 1.754518 3.764637 0.000000 9 C 3.444497 3.757865 2.768600 0.000000 10 H 4.019678 4.384954 2.965843 1.075866 0.000000 11 C 2.182370 4.123777 2.178229 1.504408 2.209041 12 H 2.471814 4.348306 3.054505 2.144217 3.043048 13 C 4.172516 3.129701 3.623155 1.318063 2.075387 14 H 5.131706 3.367437 4.348273 2.097449 2.425737 15 H 2.492151 5.131725 2.471866 2.150308 2.434110 16 H 4.133743 2.888016 3.984983 2.091993 3.041397 11 12 13 14 15 11 C 0.000000 12 H 1.082954 0.000000 13 C 2.479182 2.701730 0.000000 14 H 3.466614 3.764691 1.074640 0.000000 15 H 1.083505 1.754518 3.342291 4.238178 0.000000 16 H 2.725826 2.560731 1.071323 1.819690 3.718960 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): 4.5964745 3.6630726 2.3278066 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 229.2520837211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674649253 A.U. after 10 cycles Convg = 0.8653D-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 Calling FoFJK, ICntrl= 2147 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 -0.002941469 0.000137045 0.000315706 2 1 -0.000331661 -0.000381226 0.000090057 3 6 -0.014662500 -0.001284873 0.001223632 4 1 -0.001407910 0.000307782 -0.000135851 5 6 0.001160829 0.001736757 0.000712275 6 1 -0.000291616 -0.000012124 0.000299701 7 1 -0.002180361 -0.000785902 0.000495400 8 1 -0.000184793 0.000281006 0.000439851 9 6 0.002942121 0.000139733 -0.000314060 10 1 0.000330583 -0.000381567 -0.000091579 11 6 -0.001166196 0.001735571 -0.000702730 12 1 0.000190596 0.000283129 -0.000446961 13 6 0.014663150 -0.001284262 -0.001233777 14 1 0.002180090 -0.000785772 -0.000495262 15 1 0.000290221 -0.000011451 -0.000301110 16 1 0.001408917 0.000306155 0.000144705 ------------------------------------------------------------------- Cartesian Forces: Max 0.014663150 RMS 0.003164010 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 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 -1.421198 0.028146 -0.317241 2 1 0 -1.868084 -0.031511 -1.294009 3 6 0 -1.315445 1.193866 0.286732 4 1 0 -0.871666 1.291545 1.255941 5 6 0 -0.764254 -1.220718 0.204423 6 1 0 -1.231993 -2.110737 -0.200654 7 1 0 -1.677195 2.102196 -0.158427 8 1 0 -0.829970 -1.268166 1.285305 9 6 0 1.421207 0.028188 0.317229 10 1 0 1.868082 -0.031452 1.294006 11 6 0 0.764308 -1.220704 -0.204414 12 1 0 0.830063 -1.268201 -1.285322 13 6 0 1.315405 1.193911 -0.286725 14 1 0 1.677113 2.102245 0.158456 15 1 0 1.232061 -2.110697 0.200691 16 1 0 0.871681 1.291607 -1.255963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075799 0.000000 3 C 1.317145 2.075019 0.000000 4 H 2.091187 3.040654 1.070443 0.000000 5 C 1.504451 2.208610 2.478065 2.725563 0.000000 6 H 2.150398 2.433766 3.341393 3.718470 1.083974 7 H 2.095814 2.424601 1.074287 1.818370 3.465095 8 H 2.144326 3.043002 2.700822 2.560219 1.083917 9 C 2.912356 3.663208 2.974727 2.781100 2.519669 10 H 3.663199 4.544971 3.556804 3.042694 3.087189 11 C 2.519681 3.087214 3.224399 3.334733 1.582292 12 H 2.772340 2.968076 3.624408 3.988257 2.182531 13 C 2.974716 3.556808 2.692625 2.678177 3.224383 14 H 3.758683 4.385316 3.130018 2.891018 4.123648 15 H 3.447127 4.020951 4.173407 4.136964 2.185714 16 H 2.781155 3.042762 2.678242 3.057601 3.334784 6 7 8 9 10 6 H 0.000000 7 H 4.236601 0.000000 8 H 1.754885 3.763176 0.000000 9 C 3.447125 3.758704 2.772274 0.000000 10 H 4.020932 4.385317 2.967999 1.075801 0.000000 11 C 2.185724 4.123678 2.182484 1.504446 2.208597 12 H 2.477589 4.349231 3.060038 2.144352 3.043019 13 C 4.173409 3.130032 3.624326 1.317143 2.075013 14 H 5.132355 3.369243 4.349129 2.095807 2.424583 15 H 2.496526 5.132368 2.477542 2.150392 2.433746 16 H 4.137035 2.891092 3.988245 2.091205 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 C 2.478074 2.700879 0.000000 14 H 3.465094 3.763229 1.074286 0.000000 15 H 1.083970 1.754890 3.341400 4.236594 0.000000 16 H 2.725617 2.560314 1.070447 1.818361 3.718519 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): 4.5989087 3.6591448 2.3268636 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 229.2216493169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674672114 A.U. after 9 cycles Convg = 0.3546D-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 Calling FoFJK, ICntrl= 2147 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 -0.002423807 -0.001057691 -0.000247966 2 1 -0.000395025 -0.000310487 0.000070802 3 6 -0.015325627 -0.000343168 0.001332947 4 1 -0.000899263 0.000280771 0.000375470 5 6 0.001535443 0.001385322 0.000849960 6 1 0.000054767 0.000211761 0.000314302 7 1 -0.002137604 -0.000470339 0.000353848 8 1 0.000227924 0.000303740 -0.000221629 9 6 0.002423168 -0.001058058 0.000253368 10 1 0.000394365 -0.000309803 -0.000071668 11 6 -0.001533233 0.001383133 -0.000875789 12 1 -0.000232490 0.000306773 0.000242291 13 6 0.015329544 -0.000339732 -0.001340137 14 1 0.002138165 -0.000469456 -0.000352606 15 1 -0.000052860 0.000209542 -0.000311950 16 1 0.000896532 0.000277691 -0.000371242 ------------------------------------------------------------------- Cartesian Forces: Max 0.015329544 RMS 0.003262478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043799 Magnitude of corrector gradient = 0.0218328246 Magnitude of analytic gradient = 0.0226031076 Magnitude of difference = 0.0020523736 Angle between gradients (degrees)= 4.9080 Pt 15 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: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31747 NET REACTION COORDINATE UP TO THIS POINT = 4.41488 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 2 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 -1.425528 0.026701 -0.317804 2 1 0 -1.877476 -0.039387 -1.291923 3 6 0 -1.344578 1.192892 0.290064 4 1 0 -0.890966 1.297670 1.255374 5 6 0 -0.760848 -1.218147 0.205521 6 1 0 -1.229289 -2.109514 -0.195103 7 1 0 -1.727532 2.094476 -0.151303 8 1 0 -0.823196 -1.261800 1.285785 9 6 0 1.425539 0.026742 0.317792 10 1 0 1.877491 -0.039325 1.291916 11 6 0 0.760907 -1.218134 -0.205515 12 1 0 0.823152 -1.261824 -1.285756 13 6 0 1.344540 1.192937 -0.290058 14 1 0 1.727455 2.094530 0.151328 15 1 0 1.229393 -2.109476 0.195126 16 1 0 0.890953 1.297711 -1.255395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.317595 2.074892 0.000000 4 H 2.091890 3.041323 1.071711 0.000000 5 C 1.505097 2.208773 2.482136 2.729186 0.000000 6 H 2.148716 2.430759 3.339845 3.718501 1.083731 7 H 2.096335 2.424226 1.074389 1.820297 3.469189 8 H 2.143487 3.041444 2.699780 2.560548 1.082942 9 C 2.921055 3.674978 3.005698 2.803660 2.518460 10 H 3.674982 4.558071 3.592185 3.074613 3.087184 11 C 2.518476 3.087199 3.239091 3.345467 1.576290 12 H 2.766549 2.964420 3.634267 3.993313 2.175976 13 C 3.005687 3.592179 2.750981 2.719709 3.239072 14 H 3.799645 4.430813 3.204619 2.951276 4.143479 15 H 3.446006 4.018609 4.188075 4.150745 2.180741 16 H 2.803681 3.074633 2.719748 3.078830 3.345485 6 7 8 9 10 6 H 0.000000 7 H 4.233639 0.000000 8 H 1.754012 3.761334 0.000000 9 C 3.445978 3.799661 2.766615 0.000000 10 H 4.018581 4.430821 2.964489 1.075892 0.000000 11 C 2.180722 4.143507 2.176067 1.505092 2.208767 12 H 2.473988 4.365515 3.053406 2.143511 3.041468 13 C 4.188055 3.204630 3.634295 1.317594 2.074885 14 H 5.151343 3.468215 4.365520 2.096333 2.424209 15 H 2.489457 5.151371 2.474108 2.148708 2.430742 16 H 4.150763 2.951325 3.993370 2.091904 3.041335 11 12 13 14 15 11 C 0.000000 12 H 1.082915 0.000000 13 C 2.482144 2.699836 0.000000 14 H 3.469192 3.761394 1.074390 0.000000 15 H 1.083735 1.754012 3.339849 4.233633 0.000000 16 H 2.729219 2.560614 1.071725 1.820309 3.718532 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): 4.6090225 3.5934420 2.3035321 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 228.7048093162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676843469 A.U. after 10 cycles Convg = 0.7853D-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 Calling FoFJK, ICntrl= 2147 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 -0.003369504 -0.000003024 0.000446324 2 1 -0.000278993 -0.000333363 0.000047618 3 6 -0.012616016 -0.001238567 0.000971394 4 1 -0.001461861 0.000214788 -0.000204899 5 6 0.001103148 0.001684153 0.000732841 6 1 -0.000158850 -0.000001821 0.000308690 7 1 -0.001839204 -0.000611806 0.000325953 8 1 -0.000186944 0.000286866 0.000512927 9 6 0.003373054 -0.000001786 -0.000444343 10 1 0.000277017 -0.000334318 -0.000050013 11 6 -0.001113679 0.001683765 -0.000708793 12 1 0.000199068 0.000289352 -0.000531083 13 6 0.012614407 -0.001235561 -0.000983906 14 1 0.001838754 -0.000612369 -0.000326591 15 1 0.000155357 -0.000000159 -0.000311393 16 1 0.001464245 0.000213849 0.000215273 ------------------------------------------------------------------- Cartesian Forces: Max 0.012616016 RMS 0.002773205 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 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 -1.426620 0.026869 -0.317461 2 1 0 -1.877196 -0.039677 -1.292108 3 6 0 -1.344091 1.192460 0.289566 4 1 0 -0.894885 1.297616 1.255466 5 6 0 -0.761212 -1.217832 0.205971 6 1 0 -1.230334 -2.109484 -0.194062 7 1 0 -1.727830 2.093447 -0.151914 8 1 0 -0.825727 -1.261101 1.287250 9 6 0 1.426628 0.026911 0.317452 10 1 0 1.877182 -0.039615 1.292111 11 6 0 0.761266 -1.217816 -0.205960 12 1 0 0.825817 -1.261119 -1.287272 13 6 0 1.344055 1.192505 -0.289562 14 1 0 1.727747 2.093500 0.151941 15 1 0 1.230402 -2.109446 0.194089 16 1 0 0.894900 1.297667 -1.255488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.316774 2.074622 0.000000 4 H 2.090847 3.040299 1.070423 0.000000 5 C 1.505334 2.208554 2.481177 2.728880 0.000000 6 H 2.148897 2.430687 3.339112 3.717793 1.084041 7 H 2.094965 2.423339 1.074215 1.818753 3.467996 8 H 2.143604 3.041472 2.698894 2.559848 1.084066 9 C 2.923036 3.675646 3.006021 2.807843 2.519614 10 H 3.675629 4.557800 3.591615 3.077967 3.086910 11 C 2.519627 3.086942 3.238441 3.347537 1.577221 12 H 2.770004 2.966180 3.635240 3.996681 2.179520 13 C 3.006015 3.591633 2.749821 2.722318 3.238429 14 H 3.800175 4.430726 3.204216 2.954555 4.142795 15 H 3.447505 4.018693 4.188044 4.153485 2.182119 16 H 2.807896 3.078043 2.722378 3.083540 3.347582 6 7 8 9 10 6 H 0.000000 7 H 4.232482 0.000000 8 H 1.754350 3.760049 0.000000 9 C 3.447503 3.800195 2.769944 0.000000 10 H 4.018671 4.430719 2.966103 1.075818 0.000000 11 C 2.182127 4.142823 2.179472 1.505328 2.208539 12 H 2.478424 4.366150 3.058719 2.143627 3.041489 13 C 4.188045 3.204235 3.635171 1.316774 2.074616 14 H 5.151216 3.468910 4.366062 2.094959 2.423324 15 H 2.491161 5.151229 2.478378 2.148894 2.430673 16 H 4.153543 2.954633 3.996670 2.090860 3.040305 11 12 13 14 15 11 C 0.000000 12 H 1.084102 0.000000 13 C 2.481185 2.698938 0.000000 14 H 3.467996 3.760090 1.074214 0.000000 15 H 1.084035 1.754360 3.339119 4.232479 0.000000 16 H 2.728923 2.559916 1.070426 1.818746 3.717829 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): 4.6113316 3.5912648 2.3032319 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 228.6978155508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676856245 A.U. after 9 cycles Convg = 0.4027D-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 Calling FoFJK, ICntrl= 2147 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 -0.002757098 -0.001098163 -0.000095176 2 1 -0.000337393 -0.000265463 0.000022834 3 6 -0.013564799 -0.000375031 0.000737488 4 1 -0.000766759 0.000235835 0.000564677 5 6 0.000892073 0.001485631 0.001088001 6 1 0.000036842 0.000144127 0.000308054 7 1 -0.001777523 -0.000415415 0.000232502 8 1 0.000253491 0.000288257 -0.000252221 9 6 0.002756039 -0.001097341 0.000099973 10 1 0.000337724 -0.000264712 -0.000022699 11 6 -0.000890170 0.001485301 -0.001118636 12 1 -0.000258339 0.000290383 0.000276478 13 6 0.013568227 -0.000373983 -0.000742005 14 1 0.001778076 -0.000414677 -0.000231708 15 1 -0.000034595 0.000141438 -0.000305317 16 1 0.000764204 0.000233813 -0.000562247 ------------------------------------------------------------------- Cartesian Forces: Max 0.013568227 RMS 0.002905700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060164 Magnitude of corrector gradient = 0.0193091636 Magnitude of analytic gradient = 0.0201312824 Magnitude of difference = 0.0022669473 Angle between gradients (degrees)= 6.1424 Pt 16 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: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31773 NET REACTION COORDINATE UP TO THIS POINT = 4.73260 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 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 -1.432345 0.025258 -0.317739 2 1 0 -1.886648 -0.047657 -1.290343 3 6 0 -1.373318 1.191268 0.292403 4 1 0 -0.915586 1.303472 1.255504 5 6 0 -0.759184 -1.214871 0.207732 6 1 0 -1.228749 -2.108376 -0.187121 7 1 0 -1.775970 2.085328 -0.146234 8 1 0 -0.818476 -1.253921 1.288182 9 6 0 1.432356 0.025300 0.317728 10 1 0 1.886673 -0.047595 1.290332 11 6 0 0.759244 -1.214857 -0.207724 12 1 0 0.818393 -1.253941 -1.288142 13 6 0 1.373283 1.191313 -0.292397 14 1 0 1.775893 2.085383 0.146261 15 1 0 1.228871 -2.108336 0.187135 16 1 0 0.915573 1.303512 -1.255518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075950 0.000000 3 C 1.317321 2.074495 0.000000 4 H 2.091880 3.041357 1.072228 0.000000 5 C 1.505718 2.208573 2.484720 2.732094 0.000000 6 H 2.147302 2.428269 3.337438 3.717518 1.083860 7 H 2.095562 2.422986 1.074185 1.821107 3.471377 8 H 2.142922 3.040535 2.697846 2.559445 1.082779 9 C 2.934336 3.688767 3.038409 2.833016 2.520509 10 H 3.688778 4.571415 3.627422 3.111149 3.087898 11 C 2.520526 3.087906 3.253826 3.359773 1.574238 12 H 2.764753 2.961819 3.644279 4.002147 2.174377 13 C 3.038400 3.627409 2.808168 2.765411 3.253807 14 H 3.840859 4.475254 3.276940 3.014277 4.161979 15 H 3.448070 4.016938 4.203552 4.168997 2.179693 16 H 2.833034 3.111160 2.765444 3.107793 3.359786 6 7 8 9 10 6 H 0.000000 7 H 4.229453 0.000000 8 H 1.753549 3.758315 0.000000 9 C 3.448031 3.840876 2.764857 0.000000 10 H 4.016906 4.475270 2.961935 1.075954 0.000000 11 C 2.179659 4.162008 2.174502 1.505712 2.208568 12 H 2.476509 4.380113 3.052341 2.142948 3.040563 13 C 4.203522 3.276953 3.644339 1.317318 2.074486 14 H 5.169780 3.563887 4.380147 2.095557 2.422966 15 H 2.485952 5.169818 2.476682 2.147292 2.428250 16 H 4.169001 3.014324 4.002225 2.091887 3.041361 11 12 13 14 15 11 C 0.000000 12 H 1.082742 0.000000 13 C 2.484727 2.697902 0.000000 14 H 3.471378 3.758378 1.074187 0.000000 15 H 1.083867 1.753547 3.337437 4.229442 0.000000 16 H 2.732123 2.559507 1.072235 1.821114 3.717541 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): 4.6232153 3.5229545 2.2787225 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 228.1392622480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678765016 A.U. after 10 cycles Convg = 0.6955D-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 Calling FoFJK, ICntrl= 2147 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 -0.003462767 -0.000056066 0.000534283 2 1 -0.000216671 -0.000309323 0.000032181 3 6 -0.010750621 -0.001252126 0.000838705 4 1 -0.001517434 0.000145626 -0.000360479 5 6 0.001374530 0.001686253 0.000662240 6 1 -0.000065719 -0.000030862 0.000304961 7 1 -0.001567345 -0.000473584 0.000209348 8 1 -0.000232163 0.000286134 0.000671256 9 6 0.003468077 -0.000056650 -0.000532717 10 1 0.000213873 -0.000310395 -0.000034824 11 6 -0.001387019 0.001686770 -0.000628674 12 1 0.000248276 0.000288912 -0.000696870 13 6 0.010750301 -0.001247458 -0.000846577 14 1 0.001567111 -0.000474251 -0.000210433 15 1 0.000059805 -0.000028344 -0.000308355 16 1 0.001517765 0.000145363 0.000365955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010750621 RMS 0.002426771 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 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 -1.433258 0.025397 -0.317419 2 1 0 -1.885967 -0.048056 -1.290616 3 6 0 -1.372623 1.190839 0.291911 4 1 0 -0.920344 1.303318 1.255536 5 6 0 -0.758811 -1.214527 0.208109 6 1 0 -1.228852 -2.108398 -0.186144 7 1 0 -1.776160 2.084424 -0.146863 8 1 0 -0.821332 -1.253122 1.289925 9 6 0 1.433267 0.025439 0.317411 10 1 0 1.885954 -0.047994 1.290619 11 6 0 0.758863 -1.214510 -0.208097 12 1 0 0.821417 -1.253124 -1.289950 13 6 0 1.372591 1.190884 -0.291908 14 1 0 1.776082 2.084480 0.146885 15 1 0 1.228919 -2.108362 0.186161 16 1 0 0.920342 1.303361 -1.255552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.316516 2.074312 0.000000 4 H 2.090538 3.039987 1.070411 0.000000 5 C 1.506144 2.208464 2.483863 2.731802 0.000000 6 H 2.147579 2.428306 3.336791 3.716642 1.084149 7 H 2.094341 2.422333 1.074179 1.819140 3.470459 8 H 2.143039 3.040530 2.696831 2.558588 1.084308 9 C 2.935979 3.688965 3.038392 2.837699 2.520847 10 H 3.688948 4.570575 3.626354 3.114897 3.086650 11 C 2.520856 3.086679 3.252529 3.361758 1.573709 12 H 2.768392 2.963464 3.645415 4.006073 2.177795 13 C 3.038387 3.626373 2.806607 2.768533 3.252521 14 H 3.841258 4.474898 3.276274 3.018283 4.160875 15 H 3.448725 4.015998 4.202847 4.171624 2.179562 16 H 2.837732 3.114952 2.768573 3.113469 3.361789 6 7 8 9 10 6 H 0.000000 7 H 4.228575 0.000000 8 H 1.753952 3.757029 0.000000 9 C 3.448725 3.841275 2.768342 0.000000 10 H 4.015982 4.474890 2.963399 1.075849 0.000000 11 C 2.179570 4.160896 2.177746 1.506139 2.208448 12 H 2.480622 4.381014 3.058493 2.143057 3.040545 13 C 4.202851 3.276291 3.645361 1.316516 2.074308 14 H 5.169213 3.564367 4.380946 2.094337 2.422322 15 H 2.485809 5.169222 2.480576 2.147578 2.428299 16 H 4.171663 3.018340 4.006057 2.090548 3.039992 11 12 13 14 15 11 C 0.000000 12 H 1.084347 0.000000 13 C 2.483870 2.696860 0.000000 14 H 3.470459 3.757057 1.074178 0.000000 15 H 1.084141 1.753964 3.336797 4.228575 0.000000 16 H 2.731834 2.558630 1.070415 1.819139 3.716667 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): 4.6255158 3.5222295 2.2790246 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 228.1531070585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678774354 A.U. after 9 cycles Convg = 0.5048D-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 Calling FoFJK, ICntrl= 2147 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 -0.002767638 -0.001147004 -0.000007399 2 1 -0.000281863 -0.000227616 -0.000011571 3 6 -0.012045230 -0.000380263 0.000234521 4 1 -0.000594653 0.000206081 0.000739353 5 6 0.000518692 0.001549116 0.001296617 6 1 0.000053547 0.000109018 0.000302212 7 1 -0.001466613 -0.000381262 0.000142995 8 1 0.000325608 0.000271884 -0.000357791 9 6 0.002766372 -0.001145540 0.000011762 10 1 0.000283042 -0.000226912 0.000012463 11 6 -0.000517624 0.001550553 -0.001330772 12 1 -0.000330635 0.000273003 0.000384348 13 6 0.012046020 -0.000380357 -0.000239140 14 1 0.001467144 -0.000380813 -0.000142717 15 1 -0.000050396 0.000105410 -0.000298934 16 1 0.000594228 0.000204701 -0.000735946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046020 RMS 0.002601903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106024 Magnitude of corrector gradient = 0.0170832978 Magnitude of analytic gradient = 0.0180265145 Magnitude of difference = 0.0027570636 Angle between gradients (degrees)= 8.4663 Pt 17 Step number 2 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 -1.433199 0.025155 -0.317462 2 1 0 -1.886065 -0.047825 -1.290679 3 6 0 -1.372959 1.191000 0.291966 4 1 0 -0.918579 1.303246 1.256236 5 6 0 -0.759312 -1.214480 0.208166 6 1 0 -1.228948 -2.108311 -0.186126 7 1 0 -1.774964 2.084696 -0.147169 8 1 0 -0.819264 -1.253227 1.288933 9 6 0 1.433208 0.025197 0.317454 10 1 0 1.886071 -0.047763 1.290676 11 6 0 0.759369 -1.214464 -0.208159 12 1 0 0.819257 -1.253238 -1.288910 13 6 0 1.372925 1.191045 -0.291963 14 1 0 1.774887 2.084751 0.147193 15 1 0 1.229045 -2.108273 0.186146 16 1 0 0.918575 1.303286 -1.256246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075902 0.000000 3 C 1.316900 2.074302 0.000000 4 H 2.091620 3.041085 1.071856 0.000000 5 C 1.505690 2.208436 2.483932 2.731805 0.000000 6 H 2.147242 2.428465 3.336879 3.716915 1.083955 7 H 2.094639 2.422314 1.073844 1.820331 3.470212 8 H 2.142821 3.040634 2.697178 2.558611 1.083122 9 C 2.935883 3.689038 3.038802 2.836480 2.521089 10 H 3.689034 4.570820 3.626738 3.113273 3.087249 11 C 2.521103 3.087267 3.253184 3.361373 1.574712 12 H 2.766144 2.961720 3.644074 4.004178 2.175917 13 C 3.038796 3.626741 2.807285 2.767760 3.253170 14 H 3.840528 4.474140 3.275467 3.015872 4.160626 15 H 3.448576 4.016262 4.203191 4.170832 2.180117 16 H 2.836507 3.113308 2.767796 3.112507 3.361391 6 7 8 9 10 6 H 0.000000 7 H 4.228588 0.000000 8 H 1.753513 3.757324 0.000000 9 C 3.448555 3.840544 2.766184 0.000000 10 H 4.016235 4.474143 2.961753 1.075904 0.000000 11 C 2.180104 4.160652 2.175975 1.505686 2.208428 12 H 2.478392 4.378967 3.054509 2.142834 3.040645 13 C 4.203177 3.275482 3.644090 1.316899 2.074297 14 H 5.168743 3.562035 4.378960 2.094635 2.422299 15 H 2.486024 5.168767 2.478469 2.147235 2.428450 16 H 4.170852 3.015925 4.004220 2.091624 3.041084 11 12 13 14 15 11 C 0.000000 12 H 1.083103 0.000000 13 C 2.483939 2.697215 0.000000 14 H 3.470213 3.757365 1.073845 0.000000 15 H 1.083958 1.753511 3.336883 4.228583 0.000000 16 H 2.731831 2.558660 1.071856 1.820330 3.716937 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): 4.6251480 3.5218274 2.2787842 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 228.1444796165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678775762 A.U. after 8 cycles Convg = 0.9742D-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 Calling FoFJK, ICntrl= 2147 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 -0.002988009 -0.000523181 0.000227981 2 1 -0.000252313 -0.000291906 0.000014410 3 6 -0.011175841 -0.000925123 0.001007218 4 1 -0.001191786 0.000139650 -0.000188738 5 6 0.001241021 0.001526602 0.000738166 6 1 0.000004887 -0.000002204 0.000297247 7 1 -0.001630969 -0.000214340 0.000104732 8 1 -0.000036622 0.000288445 0.000442632 9 6 0.002989975 -0.000521636 -0.000227112 10 1 0.000251416 -0.000292182 -0.000015133 11 6 -0.001247671 0.001526658 -0.000722341 12 1 0.000044166 0.000289908 -0.000455735 13 6 0.011178347 -0.000924430 -0.001008207 14 1 0.001630932 -0.000214499 -0.000105333 15 1 -0.000007275 -0.000001236 -0.000298811 16 1 0.001189743 0.000139475 0.000189024 ------------------------------------------------------------------- Cartesian Forces: Max 0.011178347 RMS 0.002459541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039616 Magnitude of corrector gradient = 0.0174194302 Magnitude of analytic gradient = 0.0170401989 Magnitude of difference = 0.0014108117 Angle between gradients (degrees)= 4.5203 Pt 17 Step number 3 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 = 0.31744 NET REACTION COORDINATE UP TO THIS POINT = 5.05005 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 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 -1.440209 0.023690 -0.317360 2 1 0 -1.892939 -0.056679 -1.290031 3 6 0 -1.400811 1.189079 0.293846 4 1 0 -0.949317 1.308465 1.256625 5 6 0 -0.755843 -1.210844 0.210622 6 1 0 -1.226869 -2.107327 -0.177245 7 1 0 -1.823782 2.075365 -0.142714 8 1 0 -0.818438 -1.244309 1.293564 9 6 0 1.440218 0.023735 0.317360 10 1 0 1.892913 -0.056611 1.290046 11 6 0 0.755888 -1.210822 -0.210613 12 1 0 0.818622 -1.244287 -1.293612 13 6 0 1.400783 1.189124 -0.293846 14 1 0 1.823712 2.075427 0.142718 15 1 0 1.226904 -2.107293 0.177263 16 1 0 0.949273 1.308494 -1.256632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.316532 2.074312 0.000000 4 H 2.090228 3.039654 1.070066 0.000000 5 C 1.507049 2.208403 2.486471 2.734679 0.000000 6 H 2.146248 2.426334 3.334438 3.714924 1.084431 7 H 2.094516 2.422133 1.074706 1.819608 3.473400 8 H 2.142312 3.039734 2.694433 2.556395 1.085265 9 C 2.949530 3.701365 3.070834 2.870997 2.521559 10 H 3.701338 4.581427 3.659614 3.153224 3.084366 11 C 2.521558 3.084392 3.265785 3.377472 1.569321 12 H 2.768240 2.960235 3.656115 4.018192 2.177793 13 C 3.070835 3.659647 2.862571 2.818009 3.265787 14 H 3.882586 4.517980 3.347536 3.085240 4.178312 15 H 3.449527 4.011408 4.217173 4.191464 2.176240 16 H 2.870989 3.153250 2.818003 3.149779 3.377473 6 7 8 9 10 6 H 0.000000 7 H 4.225211 0.000000 8 H 1.753538 3.754177 0.000000 9 C 3.449553 3.882595 2.768110 0.000000 10 H 4.011412 4.517958 2.960078 1.075875 0.000000 11 C 2.176272 4.178317 2.177652 1.507048 2.208395 12 H 2.484985 4.396244 3.061608 2.142310 3.039731 13 C 4.217196 3.347549 3.656010 1.316532 2.074310 14 H 5.186893 3.658645 4.396140 2.094518 2.422134 15 H 2.479250 5.186878 2.484812 2.146256 2.426345 16 H 4.191481 3.085246 4.018098 2.090235 3.039661 11 12 13 14 15 11 C 0.000000 12 H 1.085331 0.000000 13 C 2.486475 2.694426 0.000000 14 H 3.473403 3.754165 1.074705 0.000000 15 H 1.084419 1.753553 3.334448 4.225225 0.000000 16 H 2.734687 2.556390 1.070079 1.819618 3.714935 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): 4.6408113 3.4548020 2.2553763 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 227.6149925271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680447469 A.U. after 10 cycles Convg = 0.7201D-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 Calling FoFJK, ICntrl= 2147 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 -0.002493508 -0.000911026 0.000058661 2 1 -0.000249666 -0.000173154 -0.000037073 3 6 -0.011295566 -0.000389250 -0.000580879 4 1 -0.000192465 0.000227558 0.001085370 5 6 -0.000717296 0.001524114 0.001777070 6 1 0.000103649 0.000158565 0.000291109 7 1 -0.000953261 -0.000682454 0.000177680 8 1 0.000761652 0.000248008 -0.000935184 9 6 0.002489688 -0.000910827 -0.000051232 10 1 0.000252911 -0.000172503 0.000038216 11 6 0.000727706 0.001525766 -0.001834007 12 1 -0.000778508 0.000246734 0.000979329 13 6 0.011289711 -0.000389642 0.000572273 14 1 0.000953809 -0.000682322 -0.000177567 15 1 -0.000096561 0.000153906 -0.000285866 16 1 0.000197706 0.000226526 -0.001077900 ------------------------------------------------------------------- Cartesian Forces: Max 0.011295566 RMS 0.002463113 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 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 -1.440425 0.023555 -0.317307 2 1 0 -1.893773 -0.056326 -1.289859 3 6 0 -1.401355 1.189051 0.293728 4 1 0 -0.945874 1.308561 1.257200 5 6 0 -0.757203 -1.210703 0.210805 6 1 0 -1.226949 -2.107256 -0.177172 7 1 0 -1.821105 2.075186 -0.143694 8 1 0 -0.813358 -1.244412 1.291456 9 6 0 1.440432 0.023599 0.317304 10 1 0 1.893772 -0.056262 1.289865 11 6 0 0.757259 -1.210685 -0.210802 12 1 0 0.813378 -1.244420 -1.291425 13 6 0 1.401322 1.189096 -0.293728 14 1 0 1.821031 2.075243 0.143711 15 1 0 1.227038 -2.107216 0.177198 16 1 0 0.945880 1.308600 -1.257205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.316537 2.073931 0.000000 4 H 2.091625 3.041207 1.072391 0.000000 5 C 1.506349 2.208251 2.486087 2.734453 0.000000 6 H 2.146058 2.426735 3.334337 3.715405 1.083971 7 H 2.093859 2.421222 1.073668 1.821056 3.471977 8 H 2.142211 3.040071 2.694984 2.556639 1.082634 9 C 2.949927 3.702200 3.071577 2.868622 2.522785 10 H 3.702193 4.582627 3.660731 3.150777 3.086223 11 C 2.522797 3.086240 3.266940 3.376729 1.572052 12 H 2.763385 2.956389 3.652332 4.013499 2.173604 13 C 3.071574 3.660738 2.863582 2.815844 3.266928 14 H 3.880600 4.516467 3.345386 3.079516 4.177228 15 H 3.449649 4.012215 4.217511 4.189927 2.177630 16 H 2.868658 3.150828 2.815883 3.146580 3.376748 6 7 8 9 10 6 H 0.000000 7 H 4.224566 0.000000 8 H 1.752833 3.754322 0.000000 9 C 3.449633 3.880612 2.763403 0.000000 10 H 4.012190 4.516466 2.956392 1.075996 0.000000 11 C 2.177624 4.177249 2.173650 1.506347 2.208247 12 H 2.479714 4.390623 3.052466 2.142214 3.040070 13 C 4.217502 3.345401 3.652338 1.316538 2.073930 14 H 5.185213 3.653458 4.390607 2.093855 2.421213 15 H 2.479441 5.185232 2.479761 2.146052 2.426721 16 H 4.189955 3.079573 4.013534 2.091623 3.041202 11 12 13 14 15 11 C 0.000000 12 H 1.082605 0.000000 13 C 2.486090 2.695009 0.000000 14 H 3.471976 3.754349 1.073669 0.000000 15 H 1.083976 1.752823 3.334339 4.224560 0.000000 16 H 2.734471 2.556685 1.072379 1.821043 3.715422 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): 4.6416546 3.4536486 2.2549057 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 227.6169511372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680459008 A.U. after 9 cycles Convg = 0.2226D-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 Calling FoFJK, ICntrl= 2147 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 -0.002849995 -0.000783884 0.000170718 2 1 -0.000186498 -0.000260654 0.000021275 3 6 -0.009647882 -0.000746688 0.001075528 4 1 -0.001182435 0.000075508 -0.000387784 5 6 0.001153793 0.001595796 0.000521702 6 1 -0.000047722 -0.000071947 0.000296254 7 1 -0.001401609 -0.000086795 0.000009910 8 1 -0.000121936 0.000277395 0.000832972 9 6 0.002850889 -0.000782353 -0.000171795 10 1 0.000185448 -0.000260636 -0.000022368 11 6 -0.001157824 0.001594053 -0.000497874 12 1 0.000127439 0.000278589 -0.000852926 13 6 0.009654598 -0.000746743 -0.001067460 14 1 0.001401699 -0.000086895 -0.000009986 15 1 0.000045524 -0.000070198 -0.000298307 16 1 0.001176510 0.000075452 0.000380143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654598 RMS 0.002162928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000167450 Magnitude of corrector gradient = 0.0158415382 Magnitude of analytic gradient = 0.0149852024 Magnitude of difference = 0.0028352739 Angle between gradients (degrees)= 10.0641 Pt 18 Step number 2 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 -1.440530 0.023474 -0.317338 2 1 0 -1.892805 -0.056560 -1.290268 3 6 0 -1.400934 1.189060 0.293617 4 1 0 -0.948921 1.308225 1.257193 5 6 0 -0.756538 -1.210617 0.210875 6 1 0 -1.227018 -2.107391 -0.176650 7 1 0 -1.821877 2.075256 -0.143669 8 1 0 -0.816636 -1.243934 1.293187 9 6 0 1.440538 0.023519 0.317335 10 1 0 1.892798 -0.056492 1.290275 11 6 0 0.756587 -1.210598 -0.210869 12 1 0 0.816741 -1.243928 -1.293199 13 6 0 1.400905 1.189105 -0.293615 14 1 0 1.821808 2.075315 0.143679 15 1 0 1.227081 -2.107355 0.176672 16 1 0 0.948880 1.308260 -1.257203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.316596 2.074174 0.000000 4 H 2.090793 3.040249 1.070979 0.000000 5 C 1.506597 2.208254 2.486070 2.734293 0.000000 6 H 2.146151 2.426794 3.334365 3.714792 1.084311 7 H 2.094133 2.421643 1.074129 1.820111 3.472406 8 H 2.142279 3.040106 2.694440 2.555839 1.084491 9 C 2.950146 3.701618 3.071321 2.871118 2.522215 10 H 3.701607 4.581484 3.659699 3.152604 3.084816 11 C 2.522220 3.084832 3.266154 3.377638 1.570801 12 H 2.766565 2.958292 3.654518 4.016908 2.176823 13 C 3.071320 3.659717 2.862716 2.817956 3.266150 14 H 3.881422 4.516575 3.345743 3.083063 4.177288 15 H 3.449728 4.011405 4.217404 4.191503 2.177167 16 H 2.871114 3.152618 2.817956 3.150211 3.377639 6 7 8 9 10 6 H 0.000000 7 H 4.224864 0.000000 8 H 1.753394 3.753943 0.000000 9 C 3.449732 3.881430 2.766506 0.000000 10 H 4.011397 4.516565 2.958219 1.075896 0.000000 11 C 2.177176 4.177299 2.176770 1.506597 2.208251 12 H 2.483788 4.393257 3.058973 2.142280 3.040106 13 C 4.217410 3.345754 3.654464 1.316595 2.074169 14 H 5.185844 3.654998 4.393196 2.094133 2.421636 15 H 2.479403 5.185846 2.483723 2.146153 2.426795 16 H 4.191515 3.083072 4.016868 2.090803 3.040259 11 12 13 14 15 11 C 0.000000 12 H 1.084513 0.000000 13 C 2.486075 2.694451 0.000000 14 H 3.472409 3.753952 1.074129 0.000000 15 H 1.084309 1.753398 3.334371 4.224869 0.000000 16 H 2.734307 2.555859 1.070993 1.820123 3.714810 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): 4.6415186 3.4539725 2.2552166 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 227.6119024742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680459275 A.U. after 8 cycles Convg = 0.8943D-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 Calling FoFJK, ICntrl= 2147 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 -0.002520702 -0.000709688 0.000099201 2 1 -0.000236450 -0.000217985 -0.000029350 3 6 -0.010679336 -0.000697292 0.000098801 4 1 -0.000535160 0.000183203 0.000485116 5 6 0.000082798 0.001418484 0.001417249 6 1 0.000079250 0.000100678 0.000293359 7 1 -0.001184986 -0.000341501 0.000078348 8 1 0.000473105 0.000264321 -0.000423150 9 6 0.002520178 -0.000710245 -0.000094309 10 1 0.000237403 -0.000218251 0.000028913 11 6 -0.000078412 0.001418891 -0.001435972 12 1 -0.000479300 0.000264267 0.000437701 13 6 0.010673332 -0.000695105 -0.000109692 14 1 0.001185221 -0.000341627 -0.000078726 15 1 -0.000077508 0.000099849 -0.000291862 16 1 0.000540567 0.000182001 -0.000475627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010679336 RMS 0.002310928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082284 Magnitude of corrector gradient = 0.0152656094 Magnitude of analytic gradient = 0.0160105767 Magnitude of difference = 0.0021279585 Angle between gradients (degrees)= 7.3102 Pt 18 Step number 3 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 -1.440436 0.023487 -0.317328 2 1 0 -1.892961 -0.056314 -1.290243 3 6 0 -1.401232 1.189033 0.293646 4 1 0 -0.947310 1.308236 1.257466 5 6 0 -0.756954 -1.210620 0.210854 6 1 0 -1.227056 -2.107254 -0.176887 7 1 0 -1.820687 2.075389 -0.143951 8 1 0 -0.814355 -1.244214 1.292071 9 6 0 1.440444 0.023531 0.317327 10 1 0 1.892957 -0.056250 1.290250 11 6 0 0.757007 -1.210601 -0.210850 12 1 0 0.814412 -1.244210 -1.292058 13 6 0 1.401200 1.189078 -0.293646 14 1 0 1.820615 2.075447 0.143963 15 1 0 1.227128 -2.107217 0.176911 16 1 0 0.947304 1.308268 -1.257470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075970 0.000000 3 C 1.316558 2.073980 0.000000 4 H 2.091347 3.040900 1.072009 0.000000 5 C 1.506367 2.208218 2.486018 2.734277 0.000000 6 H 2.145999 2.426798 3.334254 3.714997 1.084109 7 H 2.094028 2.421439 1.073806 1.820791 3.472070 8 H 2.142243 3.040204 2.694804 2.556145 1.083261 9 C 2.949959 3.701655 3.071495 2.869791 2.522504 10 H 3.701645 4.581716 3.660004 3.151193 3.085400 11 C 2.522512 3.085417 3.266612 3.377157 1.571595 12 H 2.764325 2.956513 3.652973 4.014813 2.174641 13 C 3.071492 3.660015 2.863309 2.817028 3.266604 14 H 3.880436 4.515751 3.344912 3.080570 4.176910 15 H 3.449648 4.011696 4.217484 4.190597 2.177526 16 H 2.869814 3.151232 2.817055 3.148724 3.377168 6 7 8 9 10 6 H 0.000000 7 H 4.224687 0.000000 8 H 1.752997 3.754280 0.000000 9 C 3.449645 3.880448 2.764312 0.000000 10 H 4.011682 4.515746 2.956485 1.075970 0.000000 11 C 2.177532 4.176926 2.174645 1.506367 2.208214 12 H 2.481137 4.391086 3.054604 2.142243 3.040201 13 C 4.217484 3.344924 3.652957 1.316559 2.073979 14 H 5.185194 3.652667 4.391056 2.094026 2.421433 15 H 2.479555 5.185202 2.481131 2.145998 2.426791 16 H 4.190619 3.080612 4.014818 2.091344 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.083252 0.000000 13 C 2.486021 2.694817 0.000000 14 H 3.472070 3.754295 1.073807 0.000000 15 H 1.084109 1.752993 3.334259 4.224688 0.000000 16 H 2.734288 2.556169 1.072000 1.820783 3.715008 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): 4.6416923 3.4538917 2.2551413 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 227.6183053537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680460714 A.U. after 8 cycles Convg = 0.5965D-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 Calling FoFJK, ICntrl= 2147 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 -0.002724454 -0.000702983 0.000110480 2 1 -0.000201861 -0.000255165 0.000008115 3 6 -0.009935933 -0.000736844 0.000824476 4 1 -0.000984894 0.000114359 -0.000156272 5 6 0.000753169 0.001484628 0.000851540 6 1 0.000017561 -0.000010554 0.000297317 7 1 -0.001359239 -0.000175716 0.000033039 8 1 0.000072254 0.000282086 0.000410510 9 6 0.002723857 -0.000701384 -0.000110240 10 1 0.000201928 -0.000255028 -0.000008247 11 6 -0.000754331 0.001484218 -0.000845632 12 1 -0.000071717 0.000282249 -0.000416128 13 6 0.009940557 -0.000738370 -0.000818819 14 1 0.001359265 -0.000175756 -0.000033116 15 1 -0.000017087 -0.000010439 -0.000297925 16 1 0.000980925 0.000114697 0.000150902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940557 RMS 0.002186500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033050 Magnitude of corrector gradient = 0.0155525522 Magnitude of analytic gradient = 0.0151485195 Magnitude of difference = 0.0012121386 Angle between gradients (degrees)= 4.2669 Pt 18 Step number 4 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 = 0.31691 NET REACTION COORDINATE UP TO THIS POINT = 5.36696 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 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 -1.447888 0.021593 -0.317209 2 1 0 -1.898993 -0.065244 -1.290203 3 6 0 -1.429219 1.187091 0.295176 4 1 0 -0.977974 1.313097 1.258811 5 6 0 -0.754302 -1.206560 0.214037 6 1 0 -1.224732 -2.106419 -0.166587 7 1 0 -1.867057 2.065997 -0.140904 8 1 0 -0.811414 -1.234258 1.296588 9 6 0 1.447897 0.021639 0.317209 10 1 0 1.899006 -0.065173 1.290207 11 6 0 0.754348 -1.206540 -0.214035 12 1 0 0.811525 -1.234248 -1.296585 13 6 0 1.429191 1.187134 -0.295173 14 1 0 1.867002 2.066059 0.140899 15 1 0 1.224801 -2.106383 0.166612 16 1 0 0.977891 1.313125 -1.258807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.316719 2.074237 0.000000 4 H 2.091085 3.040653 1.071490 0.000000 5 C 1.507197 2.208089 2.488305 2.736833 0.000000 6 H 2.144976 2.425600 3.332003 3.712915 1.084401 7 H 2.094367 2.421590 1.074404 1.821134 3.474743 8 H 2.141635 3.039887 2.692107 2.553074 1.084411 9 C 2.964465 3.713892 3.104280 2.905052 2.523647 10 H 3.713895 4.591657 3.692606 3.190240 3.082361 11 C 2.523648 3.082356 3.279746 3.393934 1.568206 12 H 2.764283 2.951867 3.662993 4.027570 2.175904 13 C 3.104280 3.692607 2.918736 2.867957 3.279742 14 H 3.921505 4.557766 3.414888 3.148105 4.193640 15 H 3.450453 4.005826 4.231704 4.211645 2.174575 16 H 2.905007 3.190196 2.867914 3.188073 3.393902 6 7 8 9 10 6 H 0.000000 7 H 4.221646 0.000000 8 H 1.752820 3.751326 0.000000 9 C 3.450454 3.921503 2.764226 0.000000 10 H 4.005830 4.557763 2.951810 1.075993 0.000000 11 C 2.174578 4.193640 2.175859 1.507201 2.208100 12 H 2.486748 4.404773 3.059163 2.141624 3.039876 13 C 4.231706 3.414887 3.662944 1.316716 2.074230 14 H 5.202205 3.744678 4.404727 2.094370 2.421587 15 H 2.472090 5.202202 2.486689 2.144978 2.425605 16 H 4.211623 3.148056 4.027508 2.091092 3.040663 11 12 13 14 15 11 C 0.000000 12 H 1.084413 0.000000 13 C 2.488308 2.692105 0.000000 14 H 3.474750 3.751323 1.074405 0.000000 15 H 1.084404 1.752815 3.332008 4.221653 0.000000 16 H 2.736829 2.553079 1.071511 1.821155 3.712925 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): 4.6583962 3.3871357 2.2316136 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 227.0775800489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681939930 A.U. after 10 cycles Convg = 0.5948D-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 Calling FoFJK, ICntrl= 2147 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 -0.002307706 -0.000399820 0.000237117 2 1 -0.000189826 -0.000184514 -0.000005667 3 6 -0.009524305 -0.000815163 -0.000115198 4 1 -0.000520287 0.000143018 0.000288629 5 6 -0.000286743 0.001439934 0.001267290 6 1 0.000023794 0.000075601 0.000292219 7 1 -0.000820245 -0.000503887 0.000086638 8 1 0.000597850 0.000244622 -0.000325702 9 6 0.002309085 -0.000402429 -0.000231621 10 1 0.000189845 -0.000185914 0.000003637 11 6 0.000293891 0.001439349 -0.001269023 12 1 -0.000603824 0.000244283 0.000327222 13 6 0.009513662 -0.000809880 0.000100129 14 1 0.000819885 -0.000505017 -0.000087483 15 1 -0.000024680 0.000077634 -0.000292278 16 1 0.000529603 0.000142183 -0.000275908 ------------------------------------------------------------------- Cartesian Forces: Max 0.009524305 RMS 0.002067530 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 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 -1.448073 0.021706 -0.317103 2 1 0 -1.899790 -0.064994 -1.289917 3 6 0 -1.429603 1.186885 0.294998 4 1 0 -0.976072 1.313092 1.258522 5 6 0 -0.755090 -1.206479 0.214105 6 1 0 -1.225177 -2.106403 -0.166357 7 1 0 -1.864571 2.065831 -0.141926 8 1 0 -0.807721 -1.234266 1.295443 9 6 0 1.448080 0.021751 0.317105 10 1 0 1.899786 -0.064932 1.289924 11 6 0 0.755142 -1.206460 -0.214103 12 1 0 0.807799 -1.234265 -1.295433 13 6 0 1.429571 1.186930 -0.294999 14 1 0 1.864503 2.065890 0.141934 15 1 0 1.225245 -2.106364 0.166386 16 1 0 0.976072 1.313130 -1.258520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 C 1.316302 2.073699 0.000000 4 H 2.091186 3.040875 1.072380 0.000000 5 C 1.506932 2.208033 2.487911 2.736399 0.000000 6 H 2.145054 2.425869 3.331724 3.712854 1.084250 7 H 2.093468 2.420649 1.073614 1.821346 3.473575 8 H 2.141919 3.040378 2.692508 2.553182 1.082974 9 C 2.964779 3.714603 3.104687 2.903505 2.524502 10 H 3.714593 4.592642 3.693475 3.189122 3.083647 11 C 2.524510 3.083664 3.280303 3.393210 1.569765 12 H 2.761078 2.949282 3.660246 4.024166 2.173039 13 C 3.104685 3.693484 2.919413 2.866438 3.280295 14 H 3.919510 4.556398 3.412801 3.143619 4.192358 15 H 3.450952 4.006726 4.232049 4.210848 2.175729 16 H 2.903536 3.189168 2.866466 3.185337 3.393224 6 7 8 9 10 6 H 0.000000 7 H 4.221015 0.000000 8 H 1.752642 3.751480 0.000000 9 C 3.450954 3.919519 2.761043 0.000000 10 H 4.006714 4.556395 2.949232 1.076072 0.000000 11 C 2.175740 4.192373 2.173026 1.506933 2.208030 12 H 2.483633 4.400316 3.053284 2.141918 3.040369 13 C 4.232054 3.412810 3.660214 1.316303 2.073702 14 H 5.200884 3.739862 4.400271 2.093465 2.420646 15 H 2.472911 5.200888 2.483601 2.145051 2.425858 16 H 4.210882 3.143660 4.024160 2.091182 3.040866 11 12 13 14 15 11 C 0.000000 12 H 1.082968 0.000000 13 C 2.487913 2.692518 0.000000 14 H 3.473573 3.751488 1.073613 0.000000 15 H 1.084249 1.752636 3.331727 4.221012 0.000000 16 H 2.736411 2.553213 1.072362 1.821325 3.712867 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): 4.6596525 3.3865505 2.2314226 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 227.0926151221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681944012 A.U. after 8 cycles Convg = 0.7597D-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 Calling FoFJK, ICntrl= 2147 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 -0.002519246 -0.000889260 0.000074875 2 1 -0.000123879 -0.000234340 0.000020424 3 6 -0.008538434 -0.000638280 0.000807743 4 1 -0.000949897 0.000081362 -0.000237211 5 6 0.000795994 0.001457341 0.000686259 6 1 0.000009559 0.000004084 0.000322388 7 1 -0.001209896 -0.000056624 -0.000046075 8 1 -0.000006527 0.000275883 0.000648674 9 6 0.002518029 -0.000887665 -0.000077095 10 1 0.000124069 -0.000233665 -0.000019995 11 6 -0.000795723 0.001457133 -0.000682036 12 1 0.000005004 0.000276114 -0.000652803 13 6 0.008546152 -0.000640877 -0.000795390 14 1 0.001210373 -0.000055904 0.000046860 15 1 -0.000008377 0.000003321 -0.000322599 16 1 0.000942798 0.000081377 0.000225979 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546152 RMS 0.001909254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062382 Magnitude of corrector gradient = 0.0137298821 Magnitude of analytic gradient = 0.0132276982 Magnitude of difference = 0.0018154225 Angle between gradients (degrees)= 7.4224 Pt 19 Step number 2 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 -1.448079 0.021524 -0.317157 2 1 0 -1.898848 -0.065213 -1.290275 3 6 0 -1.429327 1.186973 0.294976 4 1 0 -0.977817 1.312944 1.258556 5 6 0 -0.754734 -1.206392 0.214219 6 1 0 -1.225027 -2.106469 -0.165919 7 1 0 -1.865308 2.065979 -0.141894 8 1 0 -0.809970 -1.233839 1.296738 9 6 0 1.448087 0.021570 0.317156 10 1 0 1.898862 -0.065146 1.290276 11 6 0 0.754784 -1.206374 -0.214215 12 1 0 0.810036 -1.233834 -1.296733 13 6 0 1.429297 1.187017 -0.294974 14 1 0 1.865248 2.066040 0.141896 15 1 0 1.225106 -2.106431 0.165939 16 1 0 0.977755 1.312975 -1.258557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075953 0.000000 3 C 1.316559 2.073992 0.000000 4 H 2.090880 3.040420 1.071548 0.000000 5 C 1.506939 2.207892 2.487929 2.736322 0.000000 6 H 2.144990 2.425889 3.331804 3.712495 1.084351 7 H 2.093942 2.421133 1.074052 1.820978 3.473990 8 H 2.141909 3.040391 2.692110 2.552593 1.084275 9 C 2.964815 3.713938 3.104539 2.904977 2.524066 10 H 3.713941 4.591497 3.692595 3.189893 3.082517 11 C 2.524072 3.082518 3.279897 3.393807 1.569141 12 H 2.763073 2.950215 3.661773 4.026412 2.175370 13 C 3.104538 3.692594 2.918865 2.867667 3.279890 14 H 3.920320 4.556509 3.413271 3.145966 4.192654 15 H 3.450724 4.005773 4.231923 4.211747 2.175355 16 H 2.904953 3.189868 2.867645 3.187495 3.393789 6 7 8 9 10 6 H 0.000000 7 H 4.221358 0.000000 8 H 1.753032 3.751293 0.000000 9 C 3.450717 3.920321 2.763051 0.000000 10 H 4.005768 4.556509 2.950195 1.075955 0.000000 11 C 2.175352 4.192661 2.175360 1.506940 2.207896 12 H 2.486305 4.402258 3.057860 2.141911 3.040392 13 C 4.231919 3.413272 3.661749 1.316557 2.073986 14 H 5.201382 3.741334 4.402232 2.093943 2.421127 15 H 2.472505 5.201387 2.486294 2.144989 2.425886 16 H 4.211734 3.145943 4.026382 2.090888 3.040428 11 12 13 14 15 11 C 0.000000 12 H 1.084274 0.000000 13 C 2.487932 2.692122 0.000000 14 H 3.473994 3.751305 1.074053 0.000000 15 H 1.084354 1.753031 3.331806 4.221359 0.000000 16 H 2.736327 2.552611 1.071564 1.820994 3.712507 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): 4.6592852 3.3867645 2.2316249 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 227.0843732645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681944432 A.U. after 8 cycles Convg = 0.7005D-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 Calling FoFJK, ICntrl= 2147 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 -0.002323303 -0.000526876 0.000177717 2 1 -0.000192368 -0.000209670 -0.000037956 3 6 -0.009222794 -0.000784850 0.000051733 4 1 -0.000583488 0.000149749 0.000274953 5 6 0.000224026 0.001361121 0.001321954 6 1 0.000035354 0.000054506 0.000297950 7 1 -0.001007596 -0.000303594 0.000037021 8 1 0.000399780 0.000258623 -0.000239882 9 6 0.002325388 -0.000528536 -0.000174905 10 1 0.000192070 -0.000210594 0.000036647 11 6 -0.000222269 0.001361108 -0.001320104 12 1 -0.000400752 0.000259103 0.000239437 13 6 0.009215279 -0.000780879 -0.000063424 14 1 0.001007386 -0.000304157 -0.000037700 15 1 -0.000036772 0.000055978 -0.000298560 16 1 0.000590057 0.000148970 -0.000264881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222794 RMS 0.002010134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034585 Magnitude of corrector gradient = 0.0134366820 Magnitude of analytic gradient = 0.0139266159 Magnitude of difference = 0.0012890063 Angle between gradients (degrees)= 4.9953 Pt 19 Step number 3 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 = 0.31784 NET REACTION COORDINATE UP TO THIS POINT = 5.68480 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 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 -1.455934 0.019752 -0.316707 2 1 0 -1.907169 -0.073751 -1.289364 3 6 0 -1.458157 1.184736 0.296163 4 1 0 -1.003556 1.318080 1.259286 5 6 0 -0.753604 -1.202236 0.217624 6 1 0 -1.224133 -2.105558 -0.154803 7 1 0 -1.906660 2.056700 -0.141045 8 1 0 -0.798827 -1.223973 1.298829 9 6 0 1.455936 0.019799 0.316715 10 1 0 1.907113 -0.073694 1.289392 11 6 0 0.753659 -1.202214 -0.217624 12 1 0 0.798930 -1.223962 -1.298830 13 6 0 1.458128 1.184784 -0.296170 14 1 0 1.906576 2.056759 0.141061 15 1 0 1.224175 -2.105517 0.154835 16 1 0 1.003632 1.318120 -1.259292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076298 0.000000 3 C 1.316359 2.073474 0.000000 4 H 2.091424 3.041271 1.073336 0.000000 5 C 1.507326 2.207986 2.490020 2.738527 0.000000 6 H 2.144035 2.425285 3.329290 3.710741 1.084476 7 H 2.093602 2.420219 1.073605 1.822659 3.475464 8 H 2.142101 3.041410 2.691084 2.550591 1.082369 9 C 2.979968 3.728098 3.138382 2.936507 2.526906 10 H 3.728052 4.604208 3.727626 3.226444 3.082485 11 C 2.526919 3.082542 3.294486 3.408951 1.568848 12 H 2.756049 2.940417 3.666098 4.031736 2.170361 13 C 3.138388 3.727676 2.975832 2.914979 3.294482 14 H 3.957957 4.596721 3.479355 3.203895 4.207549 15 H 3.452840 4.002386 4.247428 4.231266 2.175194 16 H 2.936613 3.226604 2.915071 3.220566 3.409011 6 7 8 9 10 6 H 0.000000 7 H 4.217870 0.000000 8 H 1.752461 3.750113 0.000000 9 C 3.452860 3.957975 2.755988 0.000000 10 H 4.002359 4.596694 2.940297 1.076291 0.000000 11 C 2.175233 4.207575 2.170326 1.507324 2.207965 12 H 2.485718 4.407202 3.049698 2.142098 3.041394 13 C 4.247453 3.479382 3.666058 1.316367 2.073490 14 H 5.216681 3.823658 4.407135 2.093594 2.420225 15 H 2.467810 5.216677 2.485634 2.144035 2.425269 16 H 4.231360 3.204026 4.031759 2.091415 3.041252 11 12 13 14 15 11 C 0.000000 12 H 1.082372 0.000000 13 C 2.490021 2.691082 0.000000 14 H 3.475453 3.750106 1.073600 0.000000 15 H 1.084466 1.752459 3.329297 4.217867 0.000000 16 H 2.738547 2.550617 1.073289 1.822604 3.710752 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): 4.6780113 3.3201808 2.2074520 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 226.5560044764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.683238578 A.U. after 10 cycles Convg = 0.6240D-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 Calling FoFJK, ICntrl= 2147 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 -0.002540333 -0.000705297 0.000185052 2 1 0.000027230 -0.000256967 0.000098475 3 6 -0.006759620 -0.000688303 0.000953944 4 1 -0.001257449 0.000023431 -0.000655190 5 6 0.001278109 0.001359695 0.000508991 6 1 0.000112121 0.000058672 0.000372233 7 1 -0.001118973 -0.000102292 -0.000019978 8 1 -0.000368730 0.000313500 0.001102462 9 6 0.002533442 -0.000698178 -0.000195615 10 1 -0.000024179 -0.000253768 -0.000093943 11 6 -0.001281511 0.001359573 -0.000515158 12 1 0.000365009 0.000312737 -0.001100031 13 6 0.006780865 -0.000701511 -0.000917608 14 1 0.001120810 -0.000098993 0.000022537 15 1 -0.000105017 0.000053856 -0.000371284 16 1 0.001238229 0.000023844 0.000625113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780865 RMS 0.001617801 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 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 -1.456015 0.019547 -0.316672 2 1 0 -1.904878 -0.074410 -1.290002 3 6 0 -1.457304 1.184667 0.296001 4 1 0 -1.008047 1.317800 1.259272 5 6 0 -0.752752 -1.201950 0.218099 6 1 0 -1.222868 -2.105663 -0.153683 7 1 0 -1.908013 2.056305 -0.141046 8 1 0 -0.803437 -1.222648 1.301552 9 6 0 1.456021 0.019595 0.316672 10 1 0 1.904896 -0.074336 1.290005 11 6 0 0.752803 -1.201931 -0.218097 12 1 0 0.803468 -1.222644 -1.301538 13 6 0 1.457278 1.184710 -0.295997 14 1 0 1.907957 2.056368 0.141050 15 1 0 1.222975 -2.105626 0.153695 16 1 0 1.007971 1.317827 -1.259286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075954 0.000000 3 C 1.316386 2.073886 0.000000 4 H 2.090391 3.039959 1.071189 0.000000 5 C 1.507519 2.207512 2.489658 2.738312 0.000000 6 H 2.144164 2.425355 3.329181 3.709809 1.084402 7 H 2.093688 2.420755 1.074199 1.821049 3.475606 8 H 2.141859 3.041016 2.689580 2.549025 1.084835 9 C 2.980113 3.726375 3.137719 2.940317 2.525978 10 H 3.726386 4.601175 3.725254 3.228657 3.079544 11 C 2.525985 3.079537 3.293132 3.410609 1.567470 12 H 2.760120 2.941719 3.668565 4.036483 2.175212 13 C 3.137723 3.725254 2.974096 2.917945 3.293125 14 H 3.959098 4.596285 3.479778 3.209203 4.207368 15 H 3.451752 3.999195 4.246195 4.233155 2.173540 16 H 2.940286 3.228615 2.917916 3.226061 3.410585 6 7 8 9 10 6 H 0.000000 7 H 4.218004 0.000000 8 H 1.753096 3.748695 0.000000 9 C 3.451725 3.959093 2.760128 0.000000 10 H 3.999179 4.596283 2.941738 1.075960 0.000000 11 C 2.173513 4.207372 2.175234 1.507521 2.207523 12 H 2.490650 4.410258 3.059121 2.141865 3.041028 13 C 4.246174 3.479780 3.668565 1.316380 2.073876 14 H 5.216458 3.826383 4.410257 2.093688 2.420745 15 H 2.465082 5.216476 2.490696 2.144163 2.425357 16 H 4.233118 3.209170 4.036472 2.090406 3.039980 11 12 13 14 15 11 C 0.000000 12 H 1.084823 0.000000 13 C 2.489660 2.689597 0.000000 14 H 3.475612 3.748716 1.074202 0.000000 15 H 1.084415 1.753096 3.329178 4.218003 0.000000 16 H 2.738314 2.549039 1.071225 1.821087 3.709821 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): 4.6785785 3.3211885 2.2083675 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 226.5693860026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.683243564 A.U. after 9 cycles Convg = 0.2373D-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 Calling FoFJK, ICntrl= 2147 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 -0.001967895 -0.000689366 0.000199381 2 1 -0.000162683 -0.000161075 -0.000082501 3 6 -0.008406770 -0.000600084 -0.000507783 4 1 -0.000298585 0.000163950 0.000663903 5 6 0.000116864 0.001404782 0.001625685 6 1 -0.000021366 0.000034292 0.000287095 7 1 -0.000767166 -0.000380137 0.000042046 8 1 0.000500691 0.000224756 -0.000589629 9 6 0.001973102 -0.000695629 -0.000192942 10 1 0.000160528 -0.000163032 0.000078486 11 6 -0.000113832 0.001403107 -0.001611593 12 1 -0.000497901 0.000226230 0.000581375 13 6 0.008391943 -0.000588109 0.000480841 14 1 0.000766074 -0.000382200 -0.000044206 15 1 0.000014627 0.000040221 -0.000289566 16 1 0.000312368 0.000162294 -0.000640591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406770 RMS 0.001850892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000170305 Magnitude of corrector gradient = 0.0117371217 Magnitude of analytic gradient = 0.0128233526 Magnitude of difference = 0.0027213214 Angle between gradients (degrees)= 11.6731 Pt 20 Step number 2 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 -1.455914 0.019556 -0.316587 2 1 0 -1.905783 -0.074116 -1.289684 3 6 0 -1.457755 1.184641 0.295991 4 1 0 -1.005258 1.317979 1.259480 5 6 0 -0.753276 -1.201961 0.218084 6 1 0 -1.223882 -2.105546 -0.153594 7 1 0 -1.906530 2.056362 -0.141474 8 1 0 -0.799735 -1.223082 1.299921 9 6 0 1.455920 0.019603 0.316593 10 1 0 1.905748 -0.074052 1.289705 11 6 0 0.753329 -1.201938 -0.218081 12 1 0 0.799837 -1.223064 -1.299928 13 6 0 1.457725 1.184689 -0.295996 14 1 0 1.906452 2.056424 0.141483 15 1 0 1.223924 -2.105507 0.153619 16 1 0 1.005299 1.318009 -1.259489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076138 0.000000 3 C 1.316313 2.073540 0.000000 4 H 2.091167 3.040906 1.072773 0.000000 5 C 1.507208 2.207639 2.489624 2.738265 0.000000 6 H 2.143937 2.425365 3.328987 3.710134 1.084472 7 H 2.093394 2.420191 1.073626 1.822134 3.475046 8 H 2.141920 3.041302 2.690352 2.549679 1.083040 9 C 2.979882 3.726923 3.138031 2.938063 2.526355 10 H 3.726891 4.602284 3.726249 3.226859 3.080740 11 C 2.526362 3.080777 3.293770 3.409662 1.568470 12 H 2.756715 2.939484 3.666160 4.033093 2.171858 13 C 3.138034 3.726284 2.974974 2.916086 3.293767 14 H 3.957799 4.595713 3.478760 3.205195 4.206792 15 H 3.452321 4.000592 4.246969 4.232308 2.174827 16 H 2.938131 3.226967 2.916152 3.222971 3.409700 6 7 8 9 10 6 H 0.000000 7 H 4.217539 0.000000 8 H 1.752526 3.749315 0.000000 9 C 3.452343 3.957812 2.756661 0.000000 10 H 4.000583 4.595694 2.939390 1.076134 0.000000 11 C 2.174863 4.206808 2.171816 1.507208 2.207628 12 H 2.487628 4.406935 3.052515 2.141917 3.041294 13 C 4.246992 3.478779 3.666120 1.316318 2.073548 14 H 5.216135 3.823467 4.406880 2.093390 2.420195 15 H 2.467010 5.216126 2.487545 2.143939 2.425362 16 H 4.232372 3.205287 4.033097 2.091160 3.040894 11 12 13 14 15 11 C 0.000000 12 H 1.083052 0.000000 13 C 2.489625 2.690348 0.000000 14 H 3.475041 3.749308 1.073624 0.000000 15 H 1.084462 1.752528 3.328994 4.217542 0.000000 16 H 2.738275 2.549687 1.072746 1.822103 3.710138 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): 4.6789363 3.3209659 2.2081571 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 226.5753773771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.683245635 A.U. after 8 cycles Convg = 0.8837D-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 Calling FoFJK, ICntrl= 2147 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 -0.002308883 -0.000683411 0.000175433 2 1 -0.000066263 -0.000232154 0.000015065 3 6 -0.007240880 -0.000671169 0.000638193 4 1 -0.000981571 0.000056395 -0.000323045 5 6 0.000932317 0.001264085 0.000810415 6 1 0.000094512 0.000051351 0.000337013 7 1 -0.001059972 -0.000080094 -0.000037304 8 1 -0.000102835 0.000297330 0.000641690 9 6 0.002303948 -0.000679158 -0.000179452 10 1 0.000068174 -0.000230323 -0.000012527 11 6 -0.000934145 0.001265428 -0.000823603 12 1 0.000098265 0.000296224 -0.000633117 13 6 0.007254077 -0.000679374 -0.000617691 14 1 0.001060844 -0.000078544 0.000038724 15 1 -0.000087534 0.000046369 -0.000335416 16 1 0.000969946 0.000057046 0.000305623 ------------------------------------------------------------------- Cartesian Forces: Max 0.007254077 RMS 0.001648263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072163 Magnitude of corrector gradient = 0.0119980604 Magnitude of analytic gradient = 0.0114195042 Magnitude of difference = 0.0017458280 Angle between gradients (degrees)= 8.0694 Pt 20 Step number 3 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 = 0.31704 NET REACTION COORDINATE UP TO THIS POINT = 6.00184 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 3 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 -1.463573 0.017186 -0.316314 2 1 0 -1.908326 -0.084097 -1.290769 3 6 0 -1.485004 1.182329 0.296734 4 1 0 -1.040150 1.322375 1.260646 5 6 0 -0.750185 -1.197103 0.222649 6 1 0 -1.219874 -2.104830 -0.140006 7 1 0 -1.950312 2.046535 -0.140756 8 1 0 -0.797505 -1.210232 1.307306 9 6 0 1.463594 0.017231 0.316298 10 1 0 1.908488 -0.084020 1.290713 11 6 0 0.750231 -1.197092 -0.222639 12 1 0 0.797374 -1.210236 -1.307250 13 6 0 1.484967 1.182369 -0.296717 14 1 0 1.950287 2.046598 0.140744 15 1 0 1.220087 -2.104795 0.139979 16 1 0 1.039945 1.322389 -1.260643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.316756 2.074416 0.000000 4 H 2.090361 3.040001 1.070810 0.000000 5 C 1.507946 2.206923 2.491414 2.740307 0.000000 6 H 2.143228 2.425198 3.326628 3.706732 1.084479 7 H 2.094276 2.421545 1.074598 1.821189 3.477579 8 H 2.141575 3.041726 2.686681 2.544632 1.085768 9 C 2.994747 3.736680 3.170500 2.977235 2.526696 10 H 3.736787 4.607832 3.755984 3.267004 3.073801 11 C 2.526692 3.073693 3.305703 3.428310 1.565097 12 H 2.756882 2.930747 3.675103 4.047802 2.176167 13 C 3.170477 3.755864 3.028681 2.970049 3.305682 14 H 3.997732 4.634435 3.545775 3.274354 4.221476 15 H 3.451527 3.989641 4.259962 4.255591 2.170878 16 H 2.977064 3.266713 2.969917 3.268591 3.428200 6 7 8 9 10 6 H 0.000000 7 H 4.215136 0.000000 8 H 1.753115 3.745981 0.000000 9 C 3.451428 3.997715 2.757051 0.000000 10 H 3.989646 4.634512 2.931045 1.075949 0.000000 11 C 2.170744 4.221463 2.176325 1.507952 2.206971 12 H 2.496407 4.417809 3.062604 2.141596 3.041768 13 C 4.259859 3.545736 3.675201 1.316735 2.074378 14 H 5.230975 3.910744 4.417937 2.094283 2.421510 15 H 2.455972 5.231040 2.496712 2.143217 2.425205 16 H 4.255401 3.274167 4.047808 2.090373 3.040028 11 12 13 14 15 11 C 0.000000 12 H 1.085715 0.000000 13 C 2.491417 2.686730 0.000000 14 H 3.477601 3.746047 1.074610 0.000000 15 H 1.084519 1.753111 3.326607 4.215123 0.000000 16 H 2.740286 2.544642 1.070889 1.821287 3.706722 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): 4.6986195 3.2583819 2.1861701 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 226.0734983263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684375160 A.U. after 9 cycles Convg = 0.9889D-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 Calling FoFJK, ICntrl= 2147 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 -0.001578471 -0.000149558 0.000488680 2 1 -0.000198851 -0.000081011 -0.000111266 3 6 -0.007979767 -0.000916857 -0.001363185 4 1 0.000010510 0.000174153 0.001045184 5 6 -0.000516686 0.001368772 0.001954594 6 1 -0.000143379 0.000031033 0.000270385 7 1 -0.000394623 -0.000609971 0.000062155 8 1 0.000857873 0.000172189 -0.001199538 9 6 0.001596312 -0.000168691 -0.000469222 10 1 0.000188682 -0.000088158 0.000099923 11 6 0.000524511 0.001368076 -0.001898890 12 1 -0.000839556 0.000177110 0.001163415 13 6 0.007947414 -0.000882417 0.001296022 14 1 0.000389913 -0.000617770 -0.000068730 15 1 0.000116192 0.000049277 -0.000277328 16 1 0.000019927 0.000173825 -0.000992198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979767 RMS 0.001808889 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 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 -1.463672 0.017448 -0.316048 2 1 0 -1.910371 -0.083457 -1.290003 3 6 0 -1.485562 1.182042 0.296452 4 1 0 -1.036232 1.322650 1.260749 5 6 0 -0.751147 -1.197108 0.222557 6 1 0 -1.221983 -2.104643 -0.139749 7 1 0 -1.947598 2.046142 -0.141953 8 1 0 -0.791113 -1.210876 1.304477 9 6 0 1.463683 0.017492 0.316054 10 1 0 1.910333 -0.083408 1.290018 11 6 0 0.751197 -1.197083 -0.222548 12 1 0 0.791269 -1.210838 -1.304514 13 6 0 1.485528 1.182094 -0.296460 14 1 0 1.947519 2.046205 0.141953 15 1 0 1.221964 -2.104603 0.139773 16 1 0 1.036278 1.322689 -1.260743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076248 0.000000 3 C 1.316022 2.073352 0.000000 4 H 2.091063 3.040985 1.073097 0.000000 5 C 1.507625 2.207228 2.491020 2.740127 0.000000 6 H 2.143074 2.425316 3.325965 3.707052 1.084699 7 H 2.092867 2.419627 1.073474 1.822527 3.476066 8 H 2.141779 3.042225 2.687830 2.545731 1.082746 9 C 2.994822 3.738161 3.170900 2.974132 2.527740 10 H 3.738118 4.610237 3.757744 3.264981 3.076244 11 C 2.527740 3.076290 3.306461 3.426970 1.566894 12 H 2.751456 2.927466 3.670548 4.042140 2.170525 13 C 3.170893 3.757775 3.029673 2.967141 3.306463 14 H 3.995227 4.633494 3.543542 3.267721 4.219997 15 H 3.453044 3.992594 4.261135 4.254655 2.173377 16 H 2.974198 3.265095 2.967206 3.263927 3.427017 6 7 8 9 10 6 H 0.000000 7 H 4.213733 0.000000 8 H 1.752215 3.746703 0.000000 9 C 3.453117 3.995252 2.751359 0.000000 10 H 3.992622 4.633483 2.927321 1.076236 0.000000 11 C 2.173467 4.220012 2.170419 1.507621 2.207198 12 H 2.491736 4.411447 3.051355 2.141770 3.042203 13 C 4.261199 3.543559 3.670477 1.316035 2.073371 14 H 5.230166 3.905450 4.411365 2.092865 2.419646 15 H 2.459880 5.230122 2.491538 2.143079 2.425313 16 H 4.254759 3.267812 4.042112 2.091053 3.040964 11 12 13 14 15 11 C 0.000000 12 H 1.082795 0.000000 13 C 2.491021 2.687805 0.000000 14 H 3.476056 3.746667 1.073466 0.000000 15 H 1.084662 1.752221 3.325980 4.213744 0.000000 16 H 2.740140 2.545723 1.073049 1.822468 3.707054 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): 4.7004211 3.2579091 2.1858763 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 226.0977752594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684387432 A.U. after 9 cycles Convg = 0.4659D-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 Calling FoFJK, ICntrl= 2147 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 -0.001988683 -0.000959643 0.000087088 2 1 -0.000012768 -0.000199108 0.000044834 3 6 -0.006232488 -0.000418241 0.000736855 4 1 -0.000942548 0.000011549 -0.000390685 5 6 0.000841419 0.001134144 0.000614591 6 1 0.000123405 0.000115514 0.000360765 7 1 -0.000940863 0.000021369 -0.000096831 8 1 -0.000179145 0.000301337 0.000882422 9 6 0.001978463 -0.000946824 -0.000096363 10 1 0.000018618 -0.000194996 -0.000037210 11 6 -0.000850156 0.001141676 -0.000665931 12 1 0.000167331 0.000297476 -0.000848065 13 6 0.006252052 -0.000440988 -0.000698955 14 1 0.000943917 0.000026298 0.000101149 15 1 -0.000102288 0.000097874 -0.000353469 16 1 0.000923733 0.000012565 0.000359804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252052 RMS 0.001442088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000180975 Magnitude of corrector gradient = 0.0108796074 Magnitude of analytic gradient = 0.0099910764 Magnitude of difference = 0.0026359772 Angle between gradients (degrees)= 13.6707 Pt 21 Step number 2 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 -1.463549 0.017150 -0.316197 2 1 0 -1.908530 -0.083806 -1.290684 3 6 0 -1.485118 1.182224 0.296447 4 1 0 -1.039155 1.322306 1.260922 5 6 0 -0.750626 -1.196997 0.222793 6 1 0 -1.220588 -2.104682 -0.139385 7 1 0 -1.948745 2.046319 -0.141734 8 1 0 -0.795042 -1.210009 1.306469 9 6 0 1.463562 0.017195 0.316188 10 1 0 1.908630 -0.083742 1.290648 11 6 0 0.750675 -1.196982 -0.222786 12 1 0 0.794964 -1.210016 -1.306424 13 6 0 1.485083 1.182266 -0.296436 14 1 0 1.948708 2.046378 0.141732 15 1 0 1.220779 -2.104645 0.139367 16 1 0 1.039025 1.322338 -1.260911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 C 1.316508 2.073908 0.000000 4 H 2.090657 3.040338 1.071782 0.000000 5 C 1.507621 2.206931 2.491103 2.740045 0.000000 6 H 2.143003 2.425426 3.326210 3.706483 1.084402 7 H 2.093652 2.420565 1.074064 1.821810 3.476703 8 H 2.141464 3.041939 2.686843 2.544461 1.084665 9 C 2.994643 3.736742 3.170552 2.976479 2.526976 10 H 3.736806 4.608035 3.756146 3.266082 3.074295 11 C 2.526980 3.074238 3.305903 3.428074 1.566028 12 H 2.754517 2.928733 3.672980 4.045727 2.174286 13 C 3.170538 3.756072 3.028796 2.969302 3.305886 14 H 3.996368 4.633333 3.544271 3.271726 4.220480 15 H 3.451835 3.990164 4.260288 4.255488 2.171916 16 H 2.976386 3.265915 2.969225 3.267793 3.428013 6 7 8 9 10 6 H 0.000000 7 H 4.214383 0.000000 8 H 1.752718 3.745930 0.000000 9 C 3.451748 3.996358 2.754628 0.000000 10 H 3.990137 4.633381 2.928920 1.076033 0.000000 11 C 2.171808 4.220479 2.174404 1.507622 2.206954 12 H 2.494966 4.414539 3.058648 2.141480 3.041962 13 C 4.260205 3.544248 3.673044 1.316497 2.073887 14 H 5.230177 3.907747 4.414615 2.093654 2.420542 15 H 2.457229 5.230239 2.495202 2.142991 2.425415 16 H 4.255365 3.271616 4.045741 2.090663 3.040350 11 12 13 14 15 11 C 0.000000 12 H 1.084621 0.000000 13 C 2.491105 2.686885 0.000000 14 H 3.476714 3.745982 1.074071 0.000000 15 H 1.084437 1.752710 3.326194 4.214365 0.000000 16 H 2.740041 2.544494 1.071821 1.821858 3.706484 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): 4.6996524 3.2584793 2.1863066 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 226.0901824714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684388542 A.U. after 8 cycles Convg = 0.8877D-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 Calling FoFJK, ICntrl= 2147 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 -0.001734596 -0.000323652 0.000307272 2 1 -0.000139337 -0.000148166 -0.000072761 3 6 -0.007282425 -0.000838149 -0.000463105 4 1 -0.000369975 0.000127694 0.000418117 5 6 0.000134712 0.001295266 0.001500354 6 1 -0.000094467 -0.000026574 0.000268003 7 1 -0.000632626 -0.000302356 -0.000012743 8 1 0.000489423 0.000206634 -0.000445775 9 6 0.001746525 -0.000332754 -0.000299582 10 1 0.000133402 -0.000151964 0.000066719 11 6 -0.000127481 0.001291214 -0.001455983 12 1 -0.000476137 0.000211433 0.000415835 13 6 0.007266345 -0.000818742 0.000430700 14 1 0.000630091 -0.000306431 0.000009249 15 1 0.000071632 -0.000010787 -0.000273468 16 1 0.000384912 0.000127335 -0.000392833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282425 RMS 0.001611312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082440 Magnitude of corrector gradient = 0.0103965620 Magnitude of analytic gradient = 0.0111634969 Magnitude of difference = 0.0018680373 Angle between gradients (degrees)= 9.0684 Pt 21 Step number 3 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 -1.463547 0.017340 -0.316123 2 1 0 -1.909254 -0.083484 -1.290459 3 6 0 -1.485415 1.182078 0.296406 4 1 0 -1.037479 1.322327 1.260960 5 6 0 -0.750895 -1.197047 0.222658 6 1 0 -1.221704 -2.104595 -0.139466 7 1 0 -1.947394 2.046360 -0.142092 8 1 0 -0.792388 -1.210534 1.305185 9 6 0 1.463564 0.017384 0.316122 10 1 0 1.909265 -0.083431 1.290456 11 6 0 0.750943 -1.197023 -0.222649 12 1 0 0.792494 -1.210501 -1.305208 13 6 0 1.485379 1.182127 -0.296407 14 1 0 1.947331 2.046421 0.142089 15 1 0 1.221710 -2.104555 0.139485 16 1 0 1.037457 1.322365 -1.260946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076175 0.000000 3 C 1.316163 2.073507 0.000000 4 H 2.090864 3.040730 1.072697 0.000000 5 C 1.507611 2.207111 2.491022 2.739971 0.000000 6 H 2.142966 2.425366 3.325920 3.706605 1.084637 7 H 2.093160 2.420008 1.073634 1.822285 3.476254 8 H 2.141674 3.042203 2.687473 2.545075 1.083406 9 C 2.994614 3.737269 3.170706 2.975030 2.527332 10 H 3.737260 4.608928 3.756794 3.265015 3.075189 11 C 2.527326 3.075197 3.306181 3.427341 1.566466 12 H 2.752381 2.927427 3.671303 4.043418 2.171775 13 C 3.170691 3.756787 3.029363 2.968140 3.306179 14 H 3.995149 4.632703 3.543253 3.268833 4.219834 15 H 3.452625 3.991541 4.260880 4.255015 2.172938 16 H 2.975030 3.265025 2.968149 3.265788 3.427349 6 7 8 9 10 6 H 0.000000 7 H 4.213913 0.000000 8 H 1.752335 3.746466 0.000000 9 C 3.452683 3.995164 2.752334 0.000000 10 H 3.991585 4.632712 2.927372 1.076169 0.000000 11 C 2.173003 4.219839 2.171711 1.507610 2.207098 12 H 2.493061 4.412139 3.053850 2.141669 3.042192 13 C 4.260924 3.543253 3.671259 1.316167 2.073512 14 H 5.230008 3.905079 4.412097 2.093157 2.420014 15 H 2.459285 5.229971 2.492934 2.142969 2.425367 16 H 4.255066 3.268844 4.043382 2.090858 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.083440 0.000000 13 C 2.491022 2.687459 0.000000 14 H 3.476248 3.746445 1.073630 0.000000 15 H 1.084609 1.752340 3.325929 4.213921 0.000000 16 H 2.739975 2.545069 1.072677 1.822261 3.706607 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): 4.7002190 3.2583714 2.1861965 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 226.1003811457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684389969 A.U. after 8 cycles Convg = 0.6065D-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 Calling FoFJK, ICntrl= 2147 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 -0.001892043 -0.000735640 0.000123699 2 1 -0.000057632 -0.000187633 0.000006227 3 6 -0.006531410 -0.000558219 0.000393008 4 1 -0.000763179 0.000056709 -0.000144125 5 6 0.000509098 0.001152938 0.000944098 6 1 0.000087057 0.000076320 0.000327588 7 1 -0.000872079 -0.000077249 -0.000075571 8 1 0.000053081 0.000277943 0.000427565 9 6 0.001886282 -0.000732739 -0.000124430 10 1 0.000060678 -0.000185944 -0.000002539 11 6 -0.000517122 0.001159516 -0.000978491 12 1 -0.000059933 0.000275050 -0.000404413 13 6 0.006539747 -0.000565999 -0.000378602 14 1 0.000873283 -0.000075152 0.000077462 15 1 -0.000071253 0.000062788 -0.000322425 16 1 0.000755425 0.000057311 0.000130952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006539747 RMS 0.001466383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032526 Magnitude of corrector gradient = 0.0105625137 Magnitude of analytic gradient = 0.0101594003 Magnitude of difference = 0.0010936202 Angle between gradients (degrees)= 5.6252 Pt 21 Step number 4 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 = 0.31666 NET REACTION COORDINATE UP TO THIS POINT = 6.31850 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 4 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 -1.470914 0.014767 -0.315693 2 1 0 -1.911122 -0.093234 -1.291748 3 6 0 -1.512947 1.179658 0.296871 4 1 0 -1.070935 1.326643 1.262885 5 6 0 -0.748638 -1.191919 0.227898 6 1 0 -1.218073 -2.103765 -0.124642 7 1 0 -1.988944 2.036376 -0.142729 8 1 0 -0.786238 -1.197091 1.311537 9 6 0 1.470952 0.014797 0.315659 10 1 0 1.911426 -0.093200 1.291615 11 6 0 0.748682 -1.191923 -0.227873 12 1 0 0.785994 -1.197120 -1.311452 13 6 0 1.512881 1.179700 -0.296848 14 1 0 1.988943 2.036419 0.142715 15 1 0 1.218414 -2.103734 0.124573 16 1 0 1.070704 1.326690 -1.262818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076165 0.000000 3 C 1.316805 2.074249 0.000000 4 H 2.091151 3.041072 1.072456 0.000000 5 C 1.507735 2.206310 2.492650 2.741938 0.000000 6 H 2.142103 2.425838 3.323476 3.703320 1.084490 7 H 2.094081 2.421062 1.074145 1.822694 3.478162 8 H 2.141321 3.043182 2.684509 2.540206 1.084303 9 C 3.008850 3.746178 3.203265 3.013198 2.527932 10 H 3.746374 4.613636 3.786292 3.303219 3.068324 11 C 2.527928 3.068144 3.318843 3.446236 1.565150 12 H 2.748425 2.914342 3.677078 4.055215 2.173642 13 C 3.203196 3.786026 3.083527 3.021666 3.318796 14 H 4.033340 4.669434 3.608467 3.334879 4.233647 15 H 3.451720 3.980210 4.274423 4.278360 2.170571 16 H 3.012974 3.302773 3.021507 3.311464 3.446103 6 7 8 9 10 6 H 0.000000 7 H 4.211334 0.000000 8 H 1.752469 3.743888 0.000000 9 C 3.451524 4.033334 2.748699 0.000000 10 H 3.980190 4.669617 2.914851 1.076183 0.000000 11 C 2.170308 4.233647 2.173888 1.507738 2.206356 12 H 2.499361 4.418335 3.058101 2.141354 3.043220 13 C 4.274215 3.608383 3.677225 1.316785 2.074205 14 H 5.243811 3.988116 4.418524 2.094082 2.421003 15 H 2.449199 5.243960 2.499903 2.142070 2.425799 16 H 4.278079 3.334622 4.055244 2.091136 3.041057 11 12 13 14 15 11 C 0.000000 12 H 1.084233 0.000000 13 C 2.492661 2.684597 0.000000 14 H 3.478186 3.743990 1.074159 0.000000 15 H 1.084558 1.752456 3.323439 4.211284 0.000000 16 H 2.741937 2.540283 1.072485 1.822746 3.703307 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): 4.7210863 3.1972236 2.1644649 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 225.6098161029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685395212 A.U. after 9 cycles Convg = 0.7841D-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 Calling FoFJK, ICntrl= 2147 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 -0.001601596 0.000148869 0.000524214 2 1 -0.000106692 -0.000107383 -0.000004935 3 6 -0.006254858 -0.001112803 -0.000487616 4 1 -0.000503370 0.000060949 0.000123951 5 6 0.000322686 0.001166441 0.001073509 6 1 -0.000186854 -0.000014777 0.000291558 7 1 -0.000434788 -0.000366076 -0.000026795 8 1 0.000455207 0.000202729 -0.000193613 9 6 0.001626012 0.000134723 -0.000511375 10 1 0.000092266 -0.000114318 -0.000003955 11 6 -0.000301558 0.001167088 -0.001000623 12 1 -0.000428812 0.000211732 0.000144304 13 6 0.006243900 -0.001082602 0.000453415 14 1 0.000429369 -0.000374034 0.000020849 15 1 0.000135351 0.000015048 -0.000299268 16 1 0.000513736 0.000064414 -0.000103621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254858 RMS 0.001398125 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 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 -1.471222 0.015170 -0.315427 2 1 0 -1.912627 -0.092771 -1.291085 3 6 0 -1.513106 1.179256 0.296536 4 1 0 -1.070143 1.326560 1.262399 5 6 0 -0.748605 -1.191965 0.227695 6 1 0 -1.220189 -2.103646 -0.124041 7 1 0 -1.986791 2.036032 -0.143866 8 1 0 -0.783295 -1.197223 1.310556 9 6 0 1.471253 0.015208 0.315423 10 1 0 1.912635 -0.092750 1.291068 11 6 0 0.748654 -1.191934 -0.227678 12 1 0 0.783478 -1.197171 -1.310613 13 6 0 1.513064 1.179314 -0.296540 14 1 0 1.986729 2.036088 0.143854 15 1 0 1.220060 -2.103602 0.124082 16 1 0 1.070069 1.326637 -1.262357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076289 0.000000 3 C 1.315807 2.073213 0.000000 4 H 2.090488 3.040486 1.072755 0.000000 5 C 1.508089 2.206777 2.492366 2.741709 0.000000 6 H 2.142202 2.425918 3.322669 3.702843 1.085022 7 H 2.092637 2.419383 1.073498 1.822408 3.477230 8 H 2.141720 3.043640 2.684868 2.540489 1.083429 9 C 3.009341 3.747422 3.203399 3.012492 2.528386 10 H 3.747394 4.615208 3.787188 3.303367 3.069403 11 C 2.528369 3.069431 3.318569 3.445456 1.564976 12 H 2.746605 2.913599 3.674865 4.052841 2.171105 13 C 3.203366 3.787173 3.083739 3.020750 3.318574 14 H 4.031435 4.668625 3.606427 3.331522 4.231951 15 H 3.453312 3.982445 4.275172 4.278646 2.171972 16 H 3.012438 3.303335 3.020706 3.309819 3.445459 6 7 8 9 10 6 H 0.000000 7 H 4.210108 0.000000 8 H 1.752298 3.744020 0.000000 9 C 3.453481 4.031469 2.746501 0.000000 10 H 3.982565 4.668648 2.913465 1.076270 0.000000 11 C 2.172166 4.231956 2.170959 1.508078 2.206728 12 H 2.498866 4.414668 3.053736 2.141702 3.043597 13 C 4.275308 3.606419 3.674772 1.315823 2.073235 14 H 5.243423 3.983922 4.414581 2.092632 2.419409 15 H 2.452832 5.243306 2.498534 2.142210 2.425910 16 H 4.278772 3.331464 4.052741 2.090499 3.040486 11 12 13 14 15 11 C 0.000000 12 H 1.083507 0.000000 13 C 2.492365 2.684831 0.000000 14 H 3.477210 3.743961 1.073483 0.000000 15 H 1.084941 1.752304 3.322696 4.210131 0.000000 16 H 2.741728 2.540486 1.072730 1.822364 3.702871 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): 4.7230213 3.1971670 2.1644833 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 225.6388274863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685397195 A.U. after 8 cycles Convg = 0.9809D-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 Calling FoFJK, ICntrl= 2147 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 -0.001539185 -0.001101570 -0.000028665 2 1 0.000013408 -0.000169889 0.000029677 3 6 -0.005717440 -0.000245061 0.000423522 4 1 -0.000628925 0.000053186 -0.000047886 5 6 0.000222168 0.000983576 0.000870712 6 1 0.000206200 0.000219779 0.000366659 7 1 -0.000796632 0.000004513 -0.000119560 8 1 0.000045949 0.000270979 0.000443917 9 6 0.001524921 -0.001087533 0.000020067 10 1 -0.000002142 -0.000164454 -0.000018420 11 6 -0.000253145 0.000999014 -0.000954761 12 1 -0.000061415 0.000263235 -0.000390240 13 6 0.005723349 -0.000271076 -0.000398226 14 1 0.000801541 0.000012839 0.000125490 15 1 -0.000160095 0.000181637 -0.000353058 16 1 0.000621441 0.000050826 0.000030773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723349 RMS 0.001289536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043438 Magnitude of corrector gradient = 0.0092295914 Magnitude of analytic gradient = 0.0089341660 Magnitude of difference = 0.0017094557 Angle between gradients (degrees)= 10.6390 Pt 22 Step number 2 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 -1.470904 0.014754 -0.315577 2 1 0 -1.911090 -0.093047 -1.291591 3 6 0 -1.512987 1.179571 0.296696 4 1 0 -1.070893 1.326572 1.262698 5 6 0 -0.748883 -1.191871 0.227979 6 1 0 -1.218453 -2.103613 -0.124059 7 1 0 -1.987730 2.036338 -0.143678 8 1 0 -0.785043 -1.196757 1.311548 9 6 0 1.470932 0.014787 0.315554 10 1 0 1.911316 -0.093014 1.291496 11 6 0 0.748927 -1.191867 -0.227962 12 1 0 0.784877 -1.196785 -1.311474 13 6 0 1.512930 1.179614 -0.296678 14 1 0 1.987716 2.036384 0.143672 15 1 0 1.218780 -2.103586 0.124000 16 1 0 1.070724 1.326623 -1.262645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076098 0.000000 3 C 1.316605 2.073812 0.000000 4 H 2.090891 3.040664 1.072481 0.000000 5 C 1.507551 2.206180 2.492451 2.741694 0.000000 6 H 2.141935 2.425954 3.323113 3.702841 1.084297 7 H 2.093672 2.420301 1.073946 1.822704 3.477672 8 H 2.141424 3.043433 2.684541 2.539938 1.084183 9 C 3.008775 3.746013 3.203256 3.013093 2.528097 10 H 3.746159 4.613364 3.786153 3.302971 3.068422 11 C 2.528094 3.068290 3.318922 3.446208 1.565669 12 H 2.747396 2.913223 3.676066 4.054327 2.173099 13 C 3.203205 3.785952 3.083548 3.021488 3.318887 14 H 4.032363 4.668527 3.607280 3.333337 4.232932 15 H 3.451810 3.980232 4.274517 4.278459 2.171113 16 H 3.012941 3.302653 3.021380 3.311175 3.446120 6 7 8 9 10 6 H 0.000000 7 H 4.210863 0.000000 8 H 1.752483 3.743934 0.000000 9 C 3.451618 4.032357 2.747593 0.000000 10 H 3.980170 4.668664 2.913589 1.076114 0.000000 11 C 2.170866 4.232931 2.173288 1.507554 2.206214 12 H 2.499124 4.416353 3.056942 2.141448 3.043457 13 C 4.274322 3.607215 3.676168 1.316592 2.073787 14 H 5.243164 3.985817 4.416484 2.093672 2.420263 15 H 2.449823 5.243312 2.499583 2.141910 2.425913 16 H 4.278227 3.333155 4.054354 2.090882 3.040657 11 12 13 14 15 11 C 0.000000 12 H 1.084119 0.000000 13 C 2.492458 2.684613 0.000000 14 H 3.477689 3.744016 1.073957 0.000000 15 H 1.084375 1.752469 3.323086 4.210820 0.000000 16 H 2.741699 2.540015 1.072496 1.822734 3.702842 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): 4.7217842 3.1973389 2.1645843 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 225.6224559769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685397343 A.U. after 8 cycles Convg = 0.5423D-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 Calling FoFJK, ICntrl= 2147 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 -0.001642811 -0.000017044 0.000426367 2 1 -0.000101513 -0.000150620 -0.000067968 3 6 -0.006054154 -0.000985485 -0.000328457 4 1 -0.000539919 0.000086986 0.000120598 5 6 0.000690405 0.001223021 0.001183744 6 1 -0.000200333 -0.000129456 0.000253809 7 1 -0.000557085 -0.000252649 -0.000028969 8 1 0.000300588 0.000205507 -0.000105474 9 6 0.001660899 -0.000025222 -0.000419876 10 1 0.000089961 -0.000154725 0.000059828 11 6 -0.000660450 0.001211601 -0.001115465 12 1 -0.000281470 0.000214674 0.000060137 13 6 0.006050141 -0.000963652 0.000310098 14 1 0.000552818 -0.000258746 0.000024499 15 1 0.000148127 -0.000093304 -0.000263193 16 1 0.000544795 0.000089114 -0.000109677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054154 RMS 0.001366604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030711 Magnitude of corrector gradient = 0.0091012252 Magnitude of analytic gradient = 0.0094681069 Magnitude of difference = 0.0014336762 Angle between gradients (degrees)= 8.5623 Pt 22 Step number 3 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 = 0.31788 NET REACTION COORDINATE UP TO THIS POINT = 6.63638 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 3 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 -1.479218 0.013039 -0.314420 2 1 0 -1.917337 -0.102141 -1.291100 3 6 0 -1.540749 1.176304 0.296357 4 1 0 -1.102108 1.331059 1.263565 5 6 0 -0.745773 -1.186934 0.232765 6 1 0 -1.221069 -2.102577 -0.106984 7 1 0 -2.024256 2.025887 -0.146889 8 1 0 -0.771850 -1.183605 1.315675 9 6 0 1.479218 0.013101 0.314475 10 1 0 1.916886 -0.102105 1.291283 11 6 0 0.745826 -1.186841 -0.232778 12 1 0 0.772534 -1.183450 -1.315878 13 6 0 1.540773 1.176385 -0.296403 14 1 0 2.024145 2.025979 0.146855 15 1 0 1.220309 -2.102509 0.107198 16 1 0 1.102221 1.331140 -1.263570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076624 0.000000 3 C 1.315302 2.072742 0.000000 4 H 2.090317 3.040555 1.073242 0.000000 5 C 1.509068 2.207148 2.494177 2.744050 0.000000 6 H 2.141379 2.426657 3.319026 3.698975 1.086157 7 H 2.092054 2.418503 1.073330 1.822779 3.478631 8 H 2.142320 3.045813 2.683166 2.536793 1.083229 9 C 3.024542 3.758688 3.236289 3.049759 2.529297 10 H 3.758332 4.622766 3.818304 3.342013 3.063832 11 C 2.529268 3.064157 3.330594 3.463195 1.562561 12 H 2.739506 2.899181 3.676821 4.060858 2.168770 13 C 3.236362 3.818714 3.138015 3.072823 3.330703 14 H 4.066725 4.704455 3.667802 3.391668 4.242951 15 H 3.455539 3.975114 4.290668 4.303510 2.172447 16 H 3.049935 3.342572 3.072888 3.353428 3.463351 6 7 8 9 10 6 H 0.000000 7 H 4.206057 0.000000 8 H 1.752217 3.742787 0.000000 9 C 3.456192 4.066755 2.738943 0.000000 10 H 3.975399 4.704178 2.898195 1.076559 0.000000 11 C 2.173263 4.242918 2.168192 1.509042 2.206988 12 H 2.506127 4.414568 3.051260 2.142238 3.045675 13 C 4.291298 3.667893 3.676488 1.315367 2.072859 14 H 5.257454 4.059044 4.414199 2.092062 2.418670 15 H 2.450755 5.256940 2.504695 2.141448 2.426704 16 H 4.304159 3.391830 4.060614 2.090354 3.040583 11 12 13 14 15 11 C 0.000000 12 H 1.083434 0.000000 13 C 2.494157 2.682972 0.000000 14 H 3.478568 3.742533 1.073284 0.000000 15 H 1.085894 1.752232 3.319146 4.206203 0.000000 16 H 2.744044 2.536650 1.073168 1.822648 3.699040 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): 4.7466068 3.1375312 2.1427977 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 225.1805531355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686269872 A.U. after 10 cycles Convg = 0.5215D-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 Calling FoFJK, ICntrl= 2147 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 -0.001145107 -0.001735504 -0.000294226 2 1 0.000221710 -0.000178341 0.000169895 3 6 -0.004640065 0.000306202 0.000839807 4 1 -0.000666129 0.000006507 -0.000235739 5 6 -0.000790241 0.000575234 0.000951112 6 1 0.000841245 0.000691057 0.000464476 7 1 -0.000872321 0.000061970 -0.000114701 8 1 -0.000169232 0.000340032 0.000653062 9 6 0.001087544 -0.001679897 0.000252788 10 1 -0.000176863 -0.000159604 -0.000136798 11 6 0.000678730 0.000596802 -0.001179594 12 1 0.000109999 0.000312283 -0.000506158 13 6 0.004650551 0.000204984 -0.000747482 14 1 0.000888867 0.000087585 0.000134418 15 1 -0.000667344 0.000572561 -0.000433168 16 1 0.000648656 -0.000001872 0.000182307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650551 RMS 0.001146872 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 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 -1.478307 0.012089 -0.314669 2 1 0 -1.913046 -0.102859 -1.292230 3 6 0 -1.540233 1.176926 0.296725 4 1 0 -1.104020 1.331057 1.264260 5 6 0 -0.747131 -1.186558 0.233750 6 1 0 -1.214513 -2.102426 -0.107651 7 1 0 -2.026816 2.026013 -0.146312 8 1 0 -0.775617 -1.182301 1.317811 9 6 0 1.478310 0.012136 0.314647 10 1 0 1.913348 -0.102781 1.292132 11 6 0 0.747159 -1.186571 -0.233747 12 1 0 0.775252 -1.182406 -1.317638 13 6 0 1.540182 1.176952 -0.296694 14 1 0 2.026838 2.026058 0.146320 15 1 0 1.215291 -2.102422 0.107511 16 1 0 1.103865 1.331072 -1.264225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.316997 2.074033 0.000000 4 H 2.091120 3.040769 1.072457 0.000000 5 C 1.507361 2.205080 2.493799 2.743667 0.000000 6 H 2.140939 2.426818 3.320204 3.699074 1.083427 7 H 2.094062 2.420365 1.074241 1.823248 3.478887 8 H 2.141338 3.044873 2.682015 2.535287 1.084444 9 C 3.022849 3.754540 3.235530 3.051187 2.529031 10 H 3.754773 4.617382 3.815194 3.340834 3.061518 11 C 2.529038 3.061293 3.331619 3.465449 1.565713 12 H 2.740674 2.897070 3.678870 4.063909 2.173585 13 C 3.235507 3.814944 3.137054 3.074432 3.331569 14 H 4.068737 4.703658 3.669829 3.396335 4.245403 15 H 3.450343 3.967874 4.287522 4.301866 2.169296 16 H 3.051062 3.340463 3.074343 3.356784 3.465339 6 7 8 9 10 6 H 0.000000 7 H 4.207771 0.000000 8 H 1.752484 3.741983 0.000000 9 C 3.449783 4.068672 2.741023 0.000000 10 H 3.967554 4.703804 2.897681 1.076077 0.000000 11 C 2.168605 4.245384 2.173982 1.507387 2.205199 12 H 2.503932 4.417866 3.057905 2.141395 3.044954 13 C 4.287004 3.669741 3.679080 1.316951 2.073966 14 H 5.255020 4.064203 4.418112 2.094063 2.420273 15 H 2.439312 5.255441 2.505028 2.140898 2.426762 16 H 4.301331 3.396150 4.064038 2.091085 3.040750 11 12 13 14 15 11 C 0.000000 12 H 1.084263 0.000000 13 C 2.493810 2.682165 0.000000 14 H 3.478939 3.742176 1.074280 0.000000 15 H 1.083692 1.752459 3.320125 4.207668 0.000000 16 H 2.743657 2.535431 1.072494 1.823328 3.699049 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): 4.7446538 3.1382872 2.1433856 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 225.1654269720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686271330 A.U. after 9 cycles Convg = 0.6237D-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 Calling FoFJK, ICntrl= 2147 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 -0.001506833 0.000567933 0.000744487 2 1 -0.000129758 -0.000111239 -0.000149270 3 6 -0.005518106 -0.001314812 -0.000877446 4 1 -0.000419322 0.000089167 0.000254507 5 6 0.001502353 0.001608693 0.001235167 6 1 -0.000711455 -0.000603445 0.000121930 7 1 -0.000276403 -0.000408920 0.000039982 8 1 0.000315092 0.000119249 -0.000294006 9 6 0.001544931 0.000529633 -0.000722350 10 1 0.000099152 -0.000123552 0.000121877 11 6 -0.001383258 0.001552538 -0.001029851 12 1 -0.000277336 0.000145817 0.000166321 13 6 0.005514702 -0.001239505 0.000828255 14 1 0.000262585 -0.000429784 -0.000054346 15 1 0.000553590 -0.000476310 -0.000156887 16 1 0.000430065 0.000094538 -0.000228370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518106 RMS 0.001342655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000250879 Magnitude of corrector gradient = 0.0081524438 Magnitude of analytic gradient = 0.0093021865 Magnitude of difference = 0.0039968154 Angle between gradients (degrees)= 25.3924 Pt 23 Step number 2 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 -1.478833 0.012893 -0.314332 2 1 0 -1.915511 -0.102385 -1.291435 3 6 0 -1.540333 1.176256 0.296268 4 1 0 -1.103293 1.330919 1.263791 5 6 0 -0.745614 -1.186735 0.233178 6 1 0 -1.220703 -2.102625 -0.105890 7 1 0 -2.024428 2.025552 -0.147125 8 1 0 -0.772628 -1.182755 1.316510 9 6 0 1.478847 0.012955 0.314364 10 1 0 1.915225 -0.102317 1.291557 11 6 0 0.745673 -1.186664 -0.233185 12 1 0 0.773119 -1.182639 -1.316649 13 6 0 1.540341 1.176325 -0.296298 14 1 0 2.024324 2.025638 0.147105 15 1 0 1.220033 -2.102545 0.106110 16 1 0 1.103341 1.330983 -1.263809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076432 0.000000 3 C 1.315305 2.072795 0.000000 4 H 2.090142 3.040268 1.072859 0.000000 5 C 1.508802 2.206563 2.493849 2.743844 0.000000 6 H 2.141377 2.426775 3.318878 3.698517 1.086062 7 H 2.091992 2.418558 1.073429 1.822550 3.478331 8 H 2.141949 3.045448 2.682386 2.535877 1.083676 9 C 3.023761 3.756802 3.235591 3.050556 2.528650 10 H 3.756565 4.620215 3.816573 3.341614 3.062056 11 C 2.528626 3.062263 3.330095 3.463789 1.562508 12 H 2.739566 2.897640 3.676676 4.061719 2.169914 13 C 3.235632 3.816846 3.137147 3.073529 3.330163 14 H 4.066469 4.703209 3.667490 3.392876 4.242558 15 H 3.454812 3.973086 4.290258 4.304270 2.172238 16 H 3.050654 3.341972 3.073564 3.355294 3.463886 6 7 8 9 10 6 H 0.000000 7 H 4.205891 0.000000 8 H 1.752185 3.741987 0.000000 9 C 3.455410 4.066505 2.739189 0.000000 10 H 3.973428 4.703031 2.896984 1.076392 0.000000 11 C 2.172975 4.242547 2.169517 1.508787 2.206467 12 H 2.507516 4.414356 3.053336 2.141892 3.045364 13 C 4.290820 3.667564 3.676443 1.315340 2.072859 14 H 5.257067 4.059429 4.414094 2.091988 2.418650 15 H 2.449925 5.256600 2.506348 2.141424 2.426827 16 H 4.304837 3.392985 4.061549 2.090176 3.040296 11 12 13 14 15 11 C 0.000000 12 H 1.083820 0.000000 13 C 2.493832 2.682249 0.000000 14 H 3.478283 3.741808 1.073395 0.000000 15 H 1.085807 1.752200 3.318964 4.206003 0.000000 16 H 2.743841 2.535770 1.072831 1.822480 3.698569 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): 4.7472012 3.1387333 2.1436167 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 225.2037332704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686271771 A.U. after 9 cycles Convg = 0.5408D-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 Calling FoFJK, ICntrl= 2147 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 -0.001052282 -0.001644360 -0.000283493 2 1 0.000105122 -0.000152991 0.000063537 3 6 -0.005024038 0.000282262 0.000586081 4 1 -0.000497393 0.000044331 -0.000005083 5 6 -0.000863421 0.000523144 0.001161298 6 1 0.000763844 0.000658403 0.000409809 7 1 -0.000766703 0.000040840 -0.000111086 8 1 0.000042909 0.000307162 0.000343080 9 6 0.001011231 -0.001620496 0.000267751 10 1 -0.000075747 -0.000142292 -0.000043292 11 6 0.000745803 0.000560939 -0.001327786 12 1 -0.000080390 0.000282129 -0.000239375 13 6 0.005022160 0.000224188 -0.000546429 14 1 0.000778947 0.000059338 0.000124224 15 1 -0.000603269 0.000540331 -0.000383313 16 1 0.000493229 0.000037073 -0.000015923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024038 RMS 0.001190079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000187751 Magnitude of corrector gradient = 0.0081991173 Magnitude of analytic gradient = 0.0082451068 Magnitude of difference = 0.0037458234 Angle between gradients (degrees)= 26.3320 Pt 23 Step number 3 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 -1.478270 0.012156 -0.314595 2 1 0 -1.913425 -0.102652 -1.292091 3 6 0 -1.540302 1.176876 0.296693 4 1 0 -1.103331 1.331001 1.264302 5 6 0 -0.747067 -1.186613 0.233677 6 1 0 -1.215306 -2.102325 -0.107451 7 1 0 -2.025819 2.026083 -0.146567 8 1 0 -0.774496 -1.182465 1.317362 9 6 0 1.478256 0.012203 0.314597 10 1 0 1.913542 -0.102578 1.292068 11 6 0 0.747095 -1.186616 -0.233675 12 1 0 0.774352 -1.182523 -1.317266 13 6 0 1.540273 1.176916 -0.296685 14 1 0 2.025805 2.026145 0.146570 15 1 0 1.215921 -2.102327 0.107339 16 1 0 1.103304 1.331011 -1.264301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076123 0.000000 3 C 1.316850 2.073800 0.000000 4 H 2.091135 3.040848 1.072831 0.000000 5 C 1.507417 2.205296 2.493847 2.743627 0.000000 6 H 2.140816 2.426817 3.319958 3.698915 1.083580 7 H 2.093787 2.419994 1.073945 1.823369 3.478679 8 H 2.141425 3.045062 2.682297 2.535441 1.084040 9 C 3.022735 3.754749 3.235503 3.050534 2.528986 10 H 3.754853 4.617744 3.815340 3.340276 3.061726 11 C 2.529002 3.061632 3.331602 3.465026 1.565547 12 H 2.739875 2.896705 3.678213 4.063002 2.172592 13 C 3.235519 3.815253 3.137203 3.073932 3.331587 14 H 4.067845 4.703090 3.668912 3.394708 4.244787 15 H 3.450758 3.968616 4.287866 4.301770 2.169750 16 H 3.050548 3.340182 3.073941 3.356049 3.465002 6 7 8 9 10 6 H 0.000000 7 H 4.207400 0.000000 8 H 1.752298 3.742149 0.000000 9 C 3.450308 4.067791 2.740011 0.000000 10 H 3.968291 4.703130 2.896954 1.076150 0.000000 11 C 2.169210 4.244770 2.172780 1.507436 2.205364 12 H 2.503683 4.416632 3.056173 2.141454 3.045103 13 C 4.287475 3.668873 3.678312 1.316840 2.073781 14 H 5.254864 4.062215 4.416743 2.093802 2.419965 15 H 2.440696 5.255198 2.504408 2.140796 2.426778 16 H 4.301402 3.394681 4.063088 2.091115 3.040837 11 12 13 14 15 11 C 0.000000 12 H 1.083941 0.000000 13 C 2.493869 2.682381 0.000000 14 H 3.478724 3.742258 1.073967 0.000000 15 H 1.083796 1.752290 3.319920 4.207342 0.000000 16 H 2.743633 2.535521 1.072832 1.823397 3.698904 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): 4.7448146 3.1385314 2.1434568 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 225.1731498453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686272702 A.U. after 9 cycles Convg = 0.4560D-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 Calling FoFJK, ICntrl= 2147 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 -0.001569610 0.000414456 0.000630597 2 1 -0.000071313 -0.000141289 -0.000103238 3 6 -0.005147801 -0.001265374 -0.000478532 4 1 -0.000571839 0.000068142 0.000024295 5 6 0.001447176 0.001533279 0.001116931 6 1 -0.000574951 -0.000547508 0.000138455 7 1 -0.000439431 -0.000259063 -0.000012470 8 1 0.000163294 0.000155917 -0.000003164 9 6 0.001593106 0.000412163 -0.000631878 10 1 0.000053694 -0.000146620 0.000088069 11 6 -0.001337820 0.001485097 -0.000993636 12 1 -0.000148874 0.000174491 -0.000068202 13 6 0.005152810 -0.001242094 0.000474325 14 1 0.000431625 -0.000271567 0.000004936 15 1 0.000449517 -0.000442439 -0.000164254 16 1 0.000570416 0.000072408 -0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152810 RMS 0.001257470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000151839 Magnitude of corrector gradient = 0.0081246185 Magnitude of analytic gradient = 0.0087120059 Magnitude of difference = 0.0034182033 Angle between gradients (degrees)= 23.0884 Pt 23 Step number 4 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 -1.478770 0.012822 -0.314354 2 1 0 -1.914882 -0.102331 -1.291657 3 6 0 -1.540205 1.176305 0.296339 4 1 0 -1.103692 1.330752 1.263940 5 6 0 -0.745726 -1.186713 0.233206 6 1 0 -1.220075 -2.102554 -0.106105 7 1 0 -2.024561 2.025721 -0.146995 8 1 0 -0.773398 -1.182712 1.316809 9 6 0 1.478788 0.012890 0.314372 10 1 0 1.914699 -0.102244 1.291742 11 6 0 0.745789 -1.186650 -0.233215 12 1 0 0.773692 -1.182637 -1.316880 13 6 0 1.540201 1.176363 -0.296353 14 1 0 2.024474 2.025802 0.146984 15 1 0 1.219594 -2.102473 0.106285 16 1 0 1.103686 1.330799 -1.263961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076371 0.000000 3 C 1.315452 2.072927 0.000000 4 H 2.090128 3.040203 1.072683 0.000000 5 C 1.508661 2.206359 2.493800 2.743753 0.000000 6 H 2.141286 2.426764 3.318940 3.698399 1.085774 7 H 2.092286 2.418860 1.073617 1.822559 3.478463 8 H 2.141855 3.045374 2.682222 2.535624 1.083963 9 C 3.023647 3.756275 3.235456 3.050842 2.528655 10 H 3.756118 4.619486 3.816003 3.341397 3.061770 11 C 2.528632 3.061898 3.330128 3.464009 1.562743 12 H 2.740030 2.897607 3.677118 4.062305 2.170579 13 C 3.235481 3.816188 3.136907 3.073844 3.330169 14 H 4.066650 4.702889 3.667545 3.393539 4.242841 15 H 3.454357 3.972374 4.289872 4.304051 2.171914 16 H 3.050885 3.341614 3.073852 3.356010 3.464058 6 7 8 9 10 6 H 0.000000 7 H 4.206130 0.000000 8 H 1.752231 3.741948 0.000000 9 C 3.454818 4.066670 2.739833 0.000000 10 H 3.972660 4.702762 2.897224 1.076349 0.000000 11 C 2.172478 4.242829 2.170373 1.508653 2.206305 12 H 2.507455 4.415021 3.054472 2.141828 3.045333 13 C 4.290293 3.667594 3.676992 1.315457 2.072953 14 H 5.256851 4.059693 4.414877 2.092274 2.418905 15 H 2.448897 5.256490 2.506661 2.141318 2.426808 16 H 4.304464 3.393591 4.062210 2.090148 3.040226 11 12 13 14 15 11 C 0.000000 12 H 1.084031 0.000000 13 C 2.493774 2.682143 0.000000 14 H 3.478424 3.741849 1.073599 0.000000 15 H 1.085580 1.752234 3.318987 4.206203 0.000000 16 H 2.743734 2.535558 1.072688 1.822539 3.698427 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): 4.7469582 3.1388831 2.1437166 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 225.2021324466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686272175 A.U. after 9 cycles Convg = 0.4252D-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 Calling FoFJK, ICntrl= 2147 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 -0.001039628 -0.001428648 -0.000222651 2 1 0.000060869 -0.000144877 0.000034469 3 6 -0.005203538 0.000184230 0.000354506 4 1 -0.000430175 0.000064750 0.000105365 5 6 -0.000712302 0.000639640 0.001299907 6 1 0.000612960 0.000515983 0.000367043 7 1 -0.000673611 -0.000066951 -0.000074640 8 1 0.000137169 0.000280839 0.000136592 9 6 0.001010562 -0.001435464 0.000224892 10 1 -0.000042493 -0.000139917 -0.000024277 11 6 0.000612619 0.000666712 -0.001388149 12 1 -0.000153797 0.000264451 -0.000085902 13 6 0.005196331 0.000171579 -0.000354305 14 1 0.000679843 -0.000056979 0.000081152 15 1 -0.000490752 0.000425773 -0.000349878 16 1 0.000435942 0.000058878 -0.000104125 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203538 RMS 0.001198758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118130 Magnitude of corrector gradient = 0.0080642484 Magnitude of analytic gradient = 0.0083052391 Magnitude of difference = 0.0031226802 Angle between gradients (degrees)= 21.9305 Pt 23 Step number 5 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 -1.478297 0.012246 -0.314574 2 1 0 -1.913637 -0.102510 -1.292052 3 6 0 -1.540309 1.176813 0.296674 4 1 0 -1.103050 1.330920 1.264295 5 6 0 -0.746965 -1.186647 0.233609 6 1 0 -1.215959 -2.102333 -0.107379 7 1 0 -2.025186 2.026158 -0.146681 8 1 0 -0.774088 -1.182639 1.317131 9 6 0 1.478281 0.012292 0.314586 10 1 0 1.913657 -0.102438 1.292067 11 6 0 0.746993 -1.186641 -0.233607 12 1 0 0.774106 -1.182658 -1.317096 13 6 0 1.540290 1.176862 -0.296677 14 1 0 2.025146 2.026229 0.146682 15 1 0 1.216384 -2.102331 0.107308 16 1 0 1.103080 1.330935 -1.264309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076176 0.000000 3 C 1.316695 2.073666 0.000000 4 H 2.091062 3.040837 1.072957 0.000000 5 C 1.507546 2.205475 2.493855 2.743584 0.000000 6 H 2.140840 2.426829 3.319829 3.698847 1.083840 7 H 2.093589 2.419823 1.073804 1.823334 3.478589 8 H 2.141523 3.045175 2.682432 2.535545 1.083869 9 C 3.022780 3.754940 3.235478 3.050246 2.528979 10 H 3.754970 4.617993 3.815387 3.340031 3.061822 11 C 2.528993 3.061797 3.331496 3.464749 1.565313 12 H 2.739738 2.896776 3.678026 4.062680 2.172179 13 C 3.235509 3.815387 3.137222 3.073697 3.331503 14 H 4.067309 4.702712 3.668308 3.393836 4.244376 15 H 3.451192 3.969197 4.288123 4.301814 2.170062 16 H 3.050319 3.340078 3.073749 3.355719 3.464772 6 7 8 9 10 6 H 0.000000 7 H 4.207236 0.000000 8 H 1.752232 3.742242 0.000000 9 C 3.450888 4.067273 2.739731 0.000000 10 H 3.968946 4.702702 2.896798 1.076190 0.000000 11 C 2.169702 4.244363 2.172210 1.507560 2.205512 12 H 2.503913 4.416153 3.055496 2.141530 3.045190 13 C 4.287874 3.668300 3.678039 1.316705 2.073673 14 H 5.254935 4.060943 4.416164 2.093609 2.419827 15 H 2.441799 5.255160 2.504293 2.140837 2.426812 16 H 4.301600 3.393889 4.062714 2.091053 3.040831 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 C 2.493881 2.682466 0.000000 14 H 3.478625 3.742286 1.073815 0.000000 15 H 1.083991 1.752237 3.319822 4.207215 0.000000 16 H 2.743599 2.535578 1.072941 1.823331 3.698849 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): 4.7449364 3.1386602 2.1435033 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 225.1769981942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686272727 A.U. after 9 cycles Convg = 0.3697D-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 Calling FoFJK, ICntrl= 2147 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 -0.001551289 0.000218272 0.000538201 2 1 -0.000039413 -0.000152084 -0.000075124 3 6 -0.004997981 -0.001139413 -0.000276851 4 1 -0.000621593 0.000057840 -0.000050955 5 6 0.001258101 0.001417029 0.001039600 6 1 -0.000425523 -0.000423616 0.000171263 7 1 -0.000527137 -0.000189453 -0.000038041 8 1 0.000110166 0.000184333 0.000123865 9 6 0.001563507 0.000234324 -0.000548400 10 1 0.000030266 -0.000153511 0.000067231 11 6 -0.001171458 0.001382318 -0.000984358 12 1 -0.000111972 0.000194736 -0.000149770 13 6 0.005005615 -0.001146704 0.000294862 14 1 0.000523958 -0.000195651 0.000035169 15 1 0.000340300 -0.000349384 -0.000187837 16 1 0.000614455 0.000060965 0.000041143 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005615 RMS 0.001203655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093343 Magnitude of corrector gradient = 0.0080767074 Magnitude of analytic gradient = 0.0083391636 Magnitude of difference = 0.0027723303 Angle between gradients (degrees)= 19.3599 Pt 23 Step number 6 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 -1.478715 0.012758 -0.314379 2 1 0 -1.914543 -0.102285 -1.291782 3 6 0 -1.540139 1.176361 0.296395 4 1 0 -1.103776 1.330680 1.264029 5 6 0 -0.745871 -1.186702 0.233233 6 1 0 -1.219528 -2.102508 -0.106356 7 1 0 -2.024549 2.025865 -0.146939 8 1 0 -0.773778 -1.182740 1.316927 9 6 0 1.478730 0.012825 0.314390 10 1 0 1.914427 -0.102194 1.291842 11 6 0 0.745933 -1.186649 -0.233243 12 1 0 0.773939 -1.182696 -1.316950 13 6 0 1.540129 1.176412 -0.296401 14 1 0 2.024476 2.025943 0.146933 15 1 0 1.219228 -2.102435 0.106491 16 1 0 1.103750 1.330715 -1.264050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076335 0.000000 3 C 1.315595 2.073022 0.000000 4 H 2.090184 3.040214 1.072634 0.000000 5 C 1.508524 2.206224 2.493776 2.743692 0.000000 6 H 2.141215 2.426762 3.319033 3.698396 1.085528 7 H 2.092504 2.419048 1.073712 1.822619 3.478525 8 H 2.141801 3.045339 2.682191 2.535542 1.084060 9 C 3.023547 3.755974 3.235384 3.050884 2.528696 10 H 3.755872 4.619104 3.815710 3.341175 3.061699 11 C 2.528680 3.061778 3.330234 3.464129 1.563036 12 H 2.740203 2.897561 3.677362 4.062552 2.170924 13 C 3.235404 3.815837 3.136791 3.073919 3.330258 14 H 4.066703 4.702672 3.667507 3.393709 4.243037 15 H 3.453994 3.971938 4.289601 4.303780 2.171692 16 H 3.050904 3.341310 3.073916 3.356242 3.464152 6 7 8 9 10 6 H 0.000000 7 H 4.206326 0.000000 8 H 1.752257 3.741989 0.000000 9 C 3.454310 4.066709 2.740118 0.000000 10 H 3.972139 4.702580 2.897353 1.076324 0.000000 11 C 2.172081 4.243026 2.170844 1.508520 2.206197 12 H 2.507090 4.415352 3.054953 2.141792 3.045324 13 C 4.289888 3.667539 3.677308 1.315588 2.073029 14 H 5.256598 4.059676 4.415287 2.092492 2.419069 15 H 2.448027 5.256347 2.506605 2.141235 2.426793 16 H 4.304056 3.393733 4.062513 2.090196 3.040233 11 12 13 14 15 11 C 0.000000 12 H 1.084076 0.000000 13 C 2.493751 2.682155 0.000000 14 H 3.478499 3.741946 1.073704 0.000000 15 H 1.085399 1.752252 3.319057 4.206372 0.000000 16 H 2.743669 2.535510 1.072652 1.822622 3.698411 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): 4.7466927 3.1389655 2.1437518 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 225.1998399280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686272002 A.U. after 9 cycles Convg = 0.3507D-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 Calling FoFJK, ICntrl= 2147 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 -0.001069245 -0.001226181 -0.000148220 2 1 0.000037698 -0.000144083 0.000016079 3 6 -0.005255802 0.000061541 0.000218254 4 1 -0.000418138 0.000072101 0.000138171 5 6 -0.000508187 0.000730843 0.001327403 6 1 0.000480615 0.000396240 0.000340549 7 1 -0.000628577 -0.000124017 -0.000054638 8 1 0.000170202 0.000264494 0.000060159 9 6 0.001050554 -0.001243051 0.000155417 10 1 -0.000026958 -0.000142336 -0.000011922 11 6 0.000433660 0.000746211 -0.001359649 12 1 -0.000173989 0.000255307 -0.000046116 13 6 0.005247517 0.000069042 -0.000233159 14 1 0.000630973 -0.000119723 0.000057136 15 1 -0.000397557 0.000335854 -0.000331396 16 1 0.000427235 0.000067759 -0.000128068 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255802 RMS 0.001191291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000073200 Magnitude of corrector gradient = 0.0079902466 Magnitude of analytic gradient = 0.0082535031 Magnitude of difference = 0.0024968518 Angle between gradients (degrees)= 17.5871 Pt 23 Step number 7 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 -1.478329 0.012319 -0.314556 2 1 0 -1.913751 -0.102412 -1.292035 3 6 0 -1.540278 1.176759 0.296655 4 1 0 -1.102961 1.330848 1.264284 5 6 0 -0.746857 -1.186670 0.233545 6 1 0 -1.216464 -2.102348 -0.107335 7 1 0 -2.024809 2.026206 -0.146742 8 1 0 -0.773958 -1.182754 1.317018 9 6 0 1.478317 0.012367 0.314572 10 1 0 1.913712 -0.102339 1.292073 11 6 0 0.746888 -1.186656 -0.233544 12 1 0 0.774077 -1.182746 -1.317020 13 6 0 1.540263 1.176812 -0.296663 14 1 0 2.024753 2.026282 0.146741 15 1 0 1.216722 -2.102337 0.107305 16 1 0 1.103009 1.330866 -1.264304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076206 0.000000 3 C 1.316563 2.073571 0.000000 4 H 2.090970 3.040786 1.072985 0.000000 5 C 1.507661 2.205595 2.493852 2.743562 0.000000 6 H 2.140872 2.426822 3.319731 3.698792 1.084064 7 H 2.093452 2.419720 1.073746 1.823272 3.478556 8 H 2.141581 3.045229 2.682478 2.535591 1.083820 9 C 3.022840 3.755061 3.235436 3.050138 2.528963 10 H 3.755042 4.618125 3.815363 3.339927 3.061843 11 C 2.528971 3.061860 3.331361 3.464572 1.565071 12 H 2.739790 2.896923 3.677968 4.062581 2.171983 13 C 3.235470 3.815415 3.137158 3.073584 3.331379 14 H 4.066992 4.702470 3.667916 3.393395 4.244104 15 H 3.451527 3.969598 4.288283 4.301894 2.170259 16 H 3.050229 3.340044 3.073647 3.355602 3.464614 6 7 8 9 10 6 H 0.000000 7 H 4.207129 0.000000 8 H 1.752212 3.742278 0.000000 9 C 3.451358 4.066971 2.739700 0.000000 10 H 3.969430 4.702429 2.896807 1.076212 0.000000 11 C 2.170063 4.244092 2.171919 1.507672 2.205612 12 H 2.504248 4.415958 3.055254 2.141575 3.045228 13 C 4.288156 3.667927 3.677926 1.316578 2.073589 14 H 5.255057 4.060183 4.415908 2.093469 2.419740 15 H 2.442634 5.255181 2.504366 2.140879 2.426821 16 H 4.301801 3.393477 4.062575 2.090968 3.040786 11 12 13 14 15 11 C 0.000000 12 H 1.083825 0.000000 13 C 2.493874 2.682477 0.000000 14 H 3.478581 3.742279 1.073749 0.000000 15 H 1.084156 1.752223 3.319742 4.207133 0.000000 16 H 2.743575 2.535591 1.072964 1.823256 3.698801 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): 4.7450622 3.1387835 2.1435576 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 225.1802262201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686272185 A.U. after 9 cycles Convg = 0.3068D-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 Calling FoFJK, ICntrl= 2147 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 -0.001511630 0.000050411 0.000456184 2 1 -0.000022395 -0.000156277 -0.000058343 3 6 -0.004952856 -0.001010219 -0.000166803 4 1 -0.000628694 0.000055083 -0.000067046 5 6 0.001058094 0.001322136 0.001022794 6 1 -0.000302373 -0.000315565 0.000197691 7 1 -0.000569934 -0.000161083 -0.000048161 8 1 0.000097273 0.000201440 0.000166052 9 6 0.001514503 0.000069677 -0.000467236 10 1 0.000019481 -0.000155503 0.000055042 11 6 -0.000997312 0.001298699 -0.001011850 12 1 -0.000108064 0.000205670 -0.000163829 13 6 0.004960160 -0.001028566 0.000190708 14 1 0.000569494 -0.000163204 0.000048022 15 1 0.000253528 -0.000269542 -0.000207145 16 1 0.000620725 0.000056844 0.000053919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960160 RMS 0.001172896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056589 Magnitude of corrector gradient = 0.0080355496 Magnitude of analytic gradient = 0.0081260614 Magnitude of difference = 0.0021816279 Angle between gradients (degrees)= 15.5027 Pt 23 Step number 8 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 -1.478663 0.012707 -0.314402 2 1 0 -1.914338 -0.102250 -1.291859 3 6 0 -1.540098 1.176410 0.296438 4 1 0 -1.103723 1.330643 1.264088 5 6 0 -0.746005 -1.186698 0.233255 6 1 0 -1.219093 -2.102476 -0.106568 7 1 0 -2.024481 2.025975 -0.146906 8 1 0 -0.773960 -1.182784 1.316966 9 6 0 1.478674 0.012771 0.314411 10 1 0 1.914269 -0.102160 1.291903 11 6 0 0.746063 -1.186654 -0.233264 12 1 0 0.774044 -1.182762 -1.316959 13 6 0 1.540085 1.176459 -0.296441 14 1 0 2.024418 2.026051 0.146902 15 1 0 1.218947 -2.102413 0.106663 16 1 0 1.103693 1.330672 -1.264108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076313 0.000000 3 C 1.315715 2.073094 0.000000 4 H 2.090256 3.040255 1.072641 0.000000 5 C 1.508406 2.206128 2.493763 2.743645 0.000000 6 H 2.141161 2.426763 3.319119 3.698421 1.085330 7 H 2.092659 2.419172 1.073751 1.822687 3.478548 8 H 2.141767 3.045321 2.682208 2.535519 1.084078 9 C 3.023449 3.755777 3.235330 3.050810 2.528736 10 H 3.755715 4.618880 3.815539 3.340953 3.061701 11 C 2.528726 3.061746 3.330344 3.464182 1.563300 12 H 2.740247 2.897504 3.677499 4.062637 2.171112 13 C 3.235349 3.815624 3.136724 3.073881 3.330359 14 H 4.066686 4.702499 3.667428 3.393665 4.243165 15 H 3.453712 3.971648 4.289408 4.303522 2.171542 16 H 3.050825 3.341039 3.073879 3.356257 3.464192 6 7 8 9 10 6 H 0.000000 7 H 4.206469 0.000000 8 H 1.752263 3.742040 0.000000 9 C 3.453902 4.066681 2.740224 0.000000 10 H 3.971768 4.702433 2.897404 1.076309 0.000000 11 C 2.171778 4.243155 2.171105 1.508406 2.206120 12 H 2.506694 4.415514 3.055140 2.141769 3.045320 13 C 4.289583 3.667448 3.677488 1.315705 2.073093 14 H 5.256362 4.059545 4.415495 2.092652 2.419181 15 H 2.447347 5.256207 2.506437 2.141173 2.426783 16 H 4.303689 3.393679 4.062633 2.090262 3.040268 11 12 13 14 15 11 C 0.000000 12 H 1.084064 0.000000 13 C 2.493745 2.682200 0.000000 14 H 3.478533 3.742032 1.073750 0.000000 15 H 1.085257 1.752255 3.319129 4.206497 0.000000 16 H 2.743624 2.535510 1.072660 1.822700 3.698428 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): 4.7464569 3.1390388 2.1437724 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 225.1980351728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686271414 A.U. after 8 cycles Convg = 0.9928D-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 Calling FoFJK, ICntrl= 2147 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 -0.001110614 -0.001059226 -0.000081131 2 1 0.000024577 -0.000145288 0.000004301 3 6 -0.005251524 -0.000056047 0.000141142 4 1 -0.000429422 0.000073846 0.000136087 5 6 -0.000315430 0.000801695 0.001316416 6 1 0.000373337 0.000299747 0.000321283 7 1 -0.000609115 -0.000150384 -0.000045799 8 1 0.000177002 0.000254490 0.000039861 9 6 0.001100372 -0.001075794 0.000087870 10 1 -0.000019501 -0.000145333 -0.000004044 11 6 0.000266987 0.000807219 -0.001313419 12 1 -0.000174166 0.000250563 -0.000047464 13 6 0.005244260 -0.000042483 -0.000158513 14 1 0.000609339 -0.000149632 0.000046009 15 1 -0.000324260 0.000265603 -0.000318246 16 1 0.000438158 0.000071025 -0.000124353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005251524 RMS 0.001180130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043944 Magnitude of corrector gradient = 0.0079515602 Magnitude of analytic gradient = 0.0081761778 Magnitude of difference = 0.0019423222 Angle between gradients (degrees)= 13.7423 Pt 23 Step number 9 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 -1.478357 0.012376 -0.314540 2 1 0 -1.913819 -0.102343 -1.292024 3 6 0 -1.540228 1.176717 0.296637 4 1 0 -1.102947 1.330790 1.264272 5 6 0 -0.746762 -1.186688 0.233493 6 1 0 -1.216852 -2.102363 -0.107298 7 1 0 -2.024568 2.026236 -0.146777 8 1 0 -0.773934 -1.182829 1.316963 9 6 0 1.478349 0.012426 0.314558 10 1 0 1.913741 -0.102268 1.292075 11 6 0 0.746797 -1.186665 -0.233493 12 1 0 0.774110 -1.182804 -1.316987 13 6 0 1.540216 1.176771 -0.296647 14 1 0 2.024503 2.026314 0.146775 15 1 0 1.216974 -2.102343 0.107304 16 1 0 1.102995 1.330812 -1.264294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076226 0.000000 3 C 1.316456 2.073501 0.000000 4 H 2.090884 3.040729 1.072973 0.000000 5 C 1.507754 2.205680 2.493843 2.743550 0.000000 6 H 2.140900 2.426813 3.319653 3.698745 1.084243 7 H 2.093353 2.419650 1.073725 1.823209 3.478544 8 H 2.141618 3.045259 2.682485 2.535607 1.083818 9 C 3.022892 3.755140 3.235382 3.050103 2.528946 10 H 3.755088 4.618201 3.815311 3.339886 3.061836 11 C 2.528947 3.061881 3.331230 3.464453 1.564863 12 H 2.739884 2.897064 3.677946 4.062561 2.171879 13 C 3.235416 3.815398 3.137056 3.073516 3.331254 14 H 4.066790 4.702308 3.667639 3.393154 4.243915 15 H 3.451781 3.969884 4.288384 4.301977 2.170393 16 H 3.050194 3.340040 3.073577 3.355567 3.464502 6 7 8 9 10 6 H 0.000000 7 H 4.207053 0.000000 8 H 1.752209 3.742288 0.000000 9 C 3.451725 4.066779 2.739751 0.000000 10 H 3.969790 4.702245 2.896866 1.076225 0.000000 11 C 2.170333 4.243903 2.171763 1.507763 2.205682 12 H 2.504569 4.415873 3.055182 2.141604 3.045246 13 C 4.288355 3.667661 3.677872 1.316472 2.073524 14 H 5.255179 4.059698 4.415789 2.093366 2.419679 15 H 2.443268 5.255218 2.504495 2.140916 2.426822 16 H 4.301979 3.393245 4.062530 2.090886 3.040733 11 12 13 14 15 11 C 0.000000 12 H 1.083845 0.000000 13 C 2.493858 2.682463 0.000000 14 H 3.478559 3.742262 1.073723 0.000000 15 H 1.084285 1.752222 3.319676 4.207074 0.000000 16 H 2.743559 2.535588 1.072955 1.823188 3.698760 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): 4.7451725 3.1389064 2.1436150 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 225.1830271347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686271291 A.U. after 8 cycles Convg = 0.8586D-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 Calling FoFJK, ICntrl= 2147 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 -0.001470360 -0.000085780 0.000388074 2 1 -0.000012307 -0.000157755 -0.000047273 3 6 -0.004952656 -0.000896282 -0.000103638 4 1 -0.000619010 0.000055527 -0.000059814 5 6 0.000883551 0.001248615 0.001030677 6 1 -0.000205300 -0.000229071 0.000217566 7 1 -0.000590672 -0.000150866 -0.000051411 8 1 0.000099351 0.000212351 0.000173377 9 6 0.001466007 -0.000069153 -0.000397401 10 1 0.000014073 -0.000155734 0.000047056 11 6 -0.000847773 0.001234192 -0.001046768 12 1 -0.000114405 0.000212147 -0.000155322 13 6 0.004958360 -0.000916890 0.000126348 14 1 0.000591760 -0.000150425 0.000052844 15 1 0.000186932 -0.000206831 -0.000221732 16 1 0.000612446 0.000055955 0.000047416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958360 RMS 0.001156202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033436 Magnitude of corrector gradient = 0.0080043051 Magnitude of analytic gradient = 0.0080104029 Magnitude of difference = 0.0016819450 Angle between gradients (degrees)= 12.0571 Pt 23 Step number 10 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 = 0.31362 NET REACTION COORDINATE UP TO THIS POINT = 6.95000 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 10 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 -1.486225 0.010215 -0.313480 2 1 0 -1.916223 -0.111966 -1.292685 3 6 0 -1.567278 1.173446 0.296148 4 1 0 -1.137770 1.334750 1.265639 5 6 0 -0.743126 -1.181262 0.239007 6 1 0 -1.217488 -2.101283 -0.088650 7 1 0 -2.062162 2.015635 -0.150236 8 1 0 -0.764104 -1.167750 1.323361 9 6 0 1.486274 0.010298 0.313453 10 1 0 1.916448 -0.111821 1.292628 11 6 0 0.743176 -1.181229 -0.239015 12 1 0 0.763774 -1.167809 -1.323207 13 6 0 1.567240 1.173485 -0.296120 14 1 0 2.062127 2.015723 0.150242 15 1 0 1.217675 -2.101220 0.088693 16 1 0 1.137623 1.334744 -1.265659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076415 0.000000 3 C 1.315797 2.073266 0.000000 4 H 2.090318 3.040394 1.072571 0.000000 5 C 1.508991 2.205817 2.495424 2.745913 0.000000 6 H 2.140372 2.428026 3.315761 3.694154 1.085733 7 H 2.092860 2.419333 1.073989 1.822857 3.480161 8 H 2.142033 3.047253 2.679824 2.530903 1.084641 9 C 3.037893 3.764520 3.267627 3.089731 2.528949 10 H 3.764660 4.623117 3.844637 3.379578 3.054040 11 C 2.528895 3.053841 3.342019 3.483115 1.561281 12 H 2.733091 2.880645 3.679345 4.071952 2.170585 13 C 3.267591 3.844482 3.189982 3.127647 3.342004 14 H 4.102183 4.736704 3.728713 3.456469 4.254180 15 H 3.454124 3.960638 4.303770 4.328881 2.171096 16 H 3.089596 3.379301 3.127578 3.403657 3.483034 6 7 8 9 10 6 H 0.000000 7 H 4.203127 0.000000 8 H 1.752373 3.740372 0.000000 9 C 3.454097 4.102168 2.733480 0.000000 10 H 3.960738 4.736799 2.881197 1.076451 0.000000 11 C 2.171016 4.254144 2.170966 1.509024 2.205932 12 H 2.514141 4.415438 3.055934 2.142101 3.047353 13 C 4.303703 3.728681 3.679575 1.315728 2.073181 14 H 5.269031 4.135221 4.415688 2.092839 2.419238 15 H 2.441612 5.269052 2.514601 2.140367 2.428055 16 H 4.328762 3.456358 4.072109 2.090289 3.040387 11 12 13 14 15 11 C 0.000000 12 H 1.084470 0.000000 13 C 2.495400 2.679948 0.000000 14 H 3.480181 3.740541 1.074019 0.000000 15 H 1.085783 1.752354 3.315715 4.203107 0.000000 16 H 2.745852 2.530977 1.072652 1.822970 3.694120 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): 4.7708162 3.0817830 2.1230446 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 224.7556834247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687041526 A.U. after 9 cycles Convg = 0.8609D-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 Calling FoFJK, ICntrl= 2147 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 -0.000691779 -0.000939971 0.000031745 2 1 0.000076351 -0.000103205 0.000031839 3 6 -0.004819866 -0.000051406 -0.000193871 4 1 -0.000253742 0.000064330 0.000278579 5 6 -0.001076954 0.000663489 0.001663530 6 1 0.000532238 0.000441166 0.000316345 7 1 -0.000442099 -0.000301890 0.000010521 8 1 0.000273681 0.000224896 -0.000315425 9 6 0.000696371 -0.001019769 0.000013089 10 1 -0.000097301 -0.000117349 -0.000054482 11 6 0.001071675 0.000641334 -0.001494959 12 1 -0.000228474 0.000237561 0.000199572 13 6 0.004805031 0.000048950 0.000097712 14 1 0.000431528 -0.000318885 -0.000024496 15 1 -0.000555645 0.000464201 -0.000335902 16 1 0.000278986 0.000066548 -0.000223795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819866 RMS 0.001117173 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 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 -1.485511 0.009791 -0.313427 2 1 0 -1.914732 -0.112136 -1.292832 3 6 0 -1.567406 1.173705 0.296358 4 1 0 -1.136411 1.334955 1.265956 5 6 0 -0.744740 -1.181107 0.239774 6 1 0 -1.214042 -2.101114 -0.089415 7 1 0 -2.062246 2.015490 -0.150249 8 1 0 -0.762971 -1.167770 1.323155 9 6 0 1.485497 0.009840 0.313465 10 1 0 1.914468 -0.112063 1.292955 11 6 0 0.744787 -1.181077 -0.239770 12 1 0 0.763452 -1.167680 -1.323290 13 6 0 1.567411 1.173781 -0.296394 14 1 0 2.062127 2.015592 0.150242 15 1 0 1.213839 -2.101092 0.089505 16 1 0 1.136572 1.334989 -1.266009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076257 0.000000 3 C 1.316525 2.073535 0.000000 4 H 2.091024 3.040929 1.073256 0.000000 5 C 1.507651 2.204645 2.495019 2.745364 0.000000 6 H 2.140047 2.428006 3.316342 3.694541 1.083985 7 H 2.093341 2.419514 1.073744 1.823714 3.479392 8 H 2.141755 3.047015 2.680285 2.531079 1.083616 9 C 3.036426 3.762529 3.267275 3.088295 2.529376 10 H 3.762336 4.620505 3.843156 3.376752 3.053430 11 C 2.529392 3.053623 3.343451 3.483753 1.564818 12 H 2.732050 2.878848 3.679434 4.071468 2.172093 13 C 3.267338 3.843408 3.190365 3.126910 3.343504 14 H 4.101702 4.735514 3.728757 3.455246 4.255044 15 H 3.450315 3.956609 4.301442 4.325983 2.169098 16 H 3.088508 3.377181 3.127059 3.402542 3.483886 6 7 8 9 10 6 H 0.000000 7 H 4.203520 0.000000 8 H 1.752127 3.740611 0.000000 9 C 3.450500 4.101724 2.731638 0.000000 10 H 3.956621 4.735353 2.878213 1.076233 0.000000 11 C 2.169352 4.255054 2.171692 1.507648 2.204585 12 H 2.510822 4.415106 3.055099 2.141698 3.046950 13 C 4.301658 3.728839 3.679195 1.316586 2.073614 14 H 5.266686 4.135304 4.414826 2.093366 2.419609 15 H 2.434465 5.266541 2.510131 2.140091 2.428047 16 H 4.326265 3.455494 4.071343 2.091054 3.040950 11 12 13 14 15 11 C 0.000000 12 H 1.083763 0.000000 13 C 2.495050 2.680169 0.000000 14 H 3.479394 3.740464 1.073719 0.000000 15 H 1.083909 1.752169 3.316433 4.203613 0.000000 16 H 2.745405 2.530979 1.073202 1.823632 3.694596 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): 4.7699946 3.0819378 2.1231847 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 224.7551585295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043168 A.U. after 8 cycles Convg = 0.9783D-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 Calling FoFJK, ICntrl= 2147 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 -0.001354160 0.000104475 0.000521428 2 1 -0.000012013 -0.000125042 -0.000062856 3 6 -0.004248173 -0.000953526 -0.000160139 4 1 -0.000627797 0.000026775 -0.000122811 5 6 0.001408570 0.001321591 0.000672780 6 1 -0.000413355 -0.000389995 0.000175531 7 1 -0.000451627 -0.000155863 -0.000047461 8 1 0.000025551 0.000191883 0.000308169 9 6 0.001334404 0.000163943 -0.000552267 10 1 0.000029530 -0.000114729 0.000076311 11 6 -0.001416497 0.001337186 -0.000814818 12 1 -0.000069477 0.000175150 -0.000205676 13 6 0.004257408 -0.001040834 0.000230933 14 1 0.000461736 -0.000143027 0.000058369 15 1 0.000466253 -0.000422902 -0.000163699 16 1 0.000609646 0.000024917 0.000086205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257408 RMS 0.001054738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109602 Magnitude of corrector gradient = 0.0071413570 Magnitude of analytic gradient = 0.0073074424 Magnitude of difference = 0.0028589019 Angle between gradients (degrees)= 22.7867 Pt 24 Step number 2 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 -1.485817 0.010224 -0.313354 2 1 0 -1.914915 -0.111890 -1.292884 3 6 0 -1.567180 1.173316 0.296094 4 1 0 -1.138073 1.334622 1.265822 5 6 0 -0.743246 -1.181105 0.239314 6 1 0 -1.217122 -2.101289 -0.088235 7 1 0 -2.061785 2.015194 -0.150502 8 1 0 -0.763676 -1.167393 1.323374 9 6 0 1.485851 0.010291 0.313318 10 1 0 1.915238 -0.111779 1.292764 11 6 0 0.743308 -1.181099 -0.239306 12 1 0 0.763252 -1.167477 -1.323206 13 6 0 1.567119 1.173350 -0.296061 14 1 0 2.061770 2.015258 0.150514 15 1 0 1.217672 -2.101239 0.088149 16 1 0 1.137908 1.334632 -1.265812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076343 0.000000 3 C 1.315610 2.073047 0.000000 4 H 2.090157 3.040207 1.072625 0.000000 5 C 1.508680 2.205370 2.495072 2.745631 0.000000 6 H 2.140411 2.428127 3.315612 3.693942 1.085627 7 H 2.092407 2.418903 1.073705 1.822744 3.479487 8 H 2.141763 3.047005 2.679522 2.530527 1.084339 9 C 3.037026 3.762980 3.267096 3.089675 2.528591 10 H 3.763200 4.621217 3.843443 3.378684 3.052991 11 C 2.528582 3.052766 3.341897 3.483369 1.561704 12 H 2.732232 2.878848 3.678635 4.071683 2.170528 13 C 3.267044 3.843183 3.189745 3.127866 3.341836 14 H 4.101306 4.735206 3.728182 3.456323 4.253556 15 H 3.453741 3.959528 4.303643 4.329156 2.171336 16 H 3.089525 3.378296 3.127791 3.404301 3.483257 6 7 8 9 10 6 H 0.000000 7 H 4.202709 0.000000 8 H 1.752260 3.739821 0.000000 9 C 3.453415 4.101278 2.732677 0.000000 10 H 3.959418 4.735371 2.879555 1.076378 0.000000 11 C 2.170912 4.253554 2.170981 1.508699 2.205472 12 H 2.513770 4.414235 3.055470 2.141844 3.047108 13 C 4.303307 3.728113 3.678893 1.315543 2.072947 14 H 5.268215 4.134528 4.414523 2.092387 2.418779 15 H 2.441175 5.268473 2.514675 2.140368 2.428095 16 H 4.328788 3.456171 4.071859 2.090118 3.040174 11 12 13 14 15 11 C 0.000000 12 H 1.084168 0.000000 13 C 2.495058 2.679683 0.000000 14 H 3.479511 3.740027 1.073740 0.000000 15 H 1.085774 1.752235 3.315518 4.202610 0.000000 16 H 2.745601 2.530654 1.072684 1.822842 3.693884 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): 4.7717084 3.0826249 2.1236513 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 224.7821889892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687042874 A.U. after 9 cycles Convg = 0.4580D-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 Calling FoFJK, ICntrl= 2147 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 -0.000746024 -0.001093151 -0.000091865 2 1 0.000024316 -0.000107391 -0.000012893 3 6 -0.004734156 0.000001224 0.000029389 4 1 -0.000288227 0.000067882 0.000253680 5 6 -0.000760002 0.000588950 0.001449874 6 1 0.000438716 0.000409153 0.000310821 7 1 -0.000519228 -0.000119300 -0.000066280 8 1 0.000247066 0.000219177 -0.000114108 9 6 0.000771758 -0.001159045 0.000126266 10 1 -0.000050434 -0.000121856 -0.000005770 11 6 0.000807027 0.000561814 -0.001271062 12 1 -0.000197752 0.000241156 -0.000005156 13 6 0.004728539 0.000100724 -0.000109963 14 1 0.000506210 -0.000138129 0.000051383 15 1 -0.000532109 0.000476144 -0.000332028 16 1 0.000304300 0.000072649 -0.000212288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734156 RMS 0.001083064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096543 Magnitude of corrector gradient = 0.0069929887 Magnitude of analytic gradient = 0.0075036864 Magnitude of difference = 0.0028057705 Angle between gradients (degrees)= 21.9559 Pt 24 Step number 3 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 -1.485343 0.009785 -0.313474 2 1 0 -1.914372 -0.111966 -1.293016 3 6 0 -1.567369 1.173687 0.296343 4 1 0 -1.136851 1.334820 1.266135 5 6 0 -0.744557 -1.181123 0.239692 6 1 0 -1.214613 -2.101085 -0.089223 7 1 0 -2.062117 2.015473 -0.150359 8 1 0 -0.763052 -1.167674 1.323154 9 6 0 1.485361 0.009844 0.313503 10 1 0 1.914106 -0.111899 1.293132 11 6 0 0.744612 -1.181063 -0.239688 12 1 0 0.763554 -1.167551 -1.323309 13 6 0 1.567371 1.173773 -0.296378 14 1 0 2.061991 2.015580 0.150341 15 1 0 1.214090 -2.101023 0.089392 16 1 0 1.136931 1.334880 -1.266167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076286 0.000000 3 C 1.316539 2.073495 0.000000 4 H 2.091012 3.040886 1.073222 0.000000 5 C 1.507653 2.204712 2.495067 2.745442 0.000000 6 H 2.139942 2.428039 3.316207 3.694385 1.084189 7 H 2.093337 2.419399 1.073742 1.823695 3.479415 8 H 2.141651 3.047032 2.680157 2.530900 1.083704 9 C 3.036146 3.762170 3.267107 3.088538 2.529108 10 H 3.761947 4.620109 3.842783 3.376694 3.053107 11 C 2.529083 3.053304 3.343267 3.483830 1.564426 12 H 2.731927 2.878622 3.679385 4.071685 2.171993 13 C 3.267144 3.843039 3.190284 3.127331 3.343339 14 H 4.101454 4.735103 3.728586 3.455578 4.254833 15 H 3.450327 3.956599 4.301520 4.326276 2.169125 16 H 3.088661 3.377060 3.127404 3.403327 3.483946 6 7 8 9 10 6 H 0.000000 7 H 4.203337 0.000000 8 H 1.752133 3.740486 0.000000 9 C 3.450807 4.101501 2.731539 0.000000 10 H 3.956847 4.734947 2.877974 1.076251 0.000000 11 C 2.169710 4.254826 2.171567 1.507643 2.204623 12 H 2.511493 4.414960 3.055207 2.141592 3.046954 13 C 4.301981 3.728668 3.679148 1.316590 2.073576 14 H 5.266920 4.135056 4.414688 2.093347 2.419506 15 H 2.435262 5.266550 2.510458 2.139994 2.428091 16 H 4.326755 3.455740 4.071523 2.091048 3.040918 11 12 13 14 15 11 C 0.000000 12 H 1.083870 0.000000 13 C 2.495075 2.680020 0.000000 14 H 3.479387 3.740308 1.073706 0.000000 15 H 1.083989 1.752164 3.316311 4.203460 0.000000 16 H 2.745459 2.530779 1.073185 1.823618 3.694446 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): 4.7700422 3.0822862 2.1233848 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 224.7608187413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043640 A.U. after 9 cycles Convg = 0.3926D-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 Calling FoFJK, ICntrl= 2147 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 -0.001357135 0.000170009 0.000486323 2 1 0.000003013 -0.000135144 -0.000047723 3 6 -0.004282362 -0.000991626 -0.000174775 4 1 -0.000599682 0.000037408 -0.000107717 5 6 0.001137999 0.001226825 0.000776632 6 1 -0.000283515 -0.000298953 0.000186964 7 1 -0.000453414 -0.000153819 -0.000045943 8 1 0.000053558 0.000193484 0.000259131 9 6 0.001320149 0.000212773 -0.000507210 10 1 0.000023357 -0.000123106 0.000065632 11 6 -0.001217143 0.001260590 -0.000955302 12 1 -0.000095922 0.000169050 -0.000140987 13 6 0.004282657 -0.001071696 0.000228164 14 1 0.000467035 -0.000135317 0.000059567 15 1 0.000411383 -0.000392880 -0.000164087 16 1 0.000590022 0.000032400 0.000081330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282657 RMS 0.001044767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079476 Magnitude of corrector gradient = 0.0071030685 Magnitude of analytic gradient = 0.0072383598 Magnitude of difference = 0.0025165332 Angle between gradients (degrees)= 20.1837 Pt 24 Step number 4 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 -1.485762 0.010236 -0.313348 2 1 0 -1.914607 -0.111759 -1.293007 3 6 0 -1.567194 1.173311 0.296131 4 1 0 -1.138050 1.334537 1.265978 5 6 0 -0.743432 -1.181098 0.239356 6 1 0 -1.216666 -2.101208 -0.088469 7 1 0 -2.061567 2.015258 -0.150525 8 1 0 -0.763690 -1.167456 1.323345 9 6 0 1.485781 0.010287 0.313312 10 1 0 1.915002 -0.111674 1.292856 11 6 0 0.743478 -1.181115 -0.239338 12 1 0 0.763222 -1.167553 -1.323165 13 6 0 1.567127 1.173347 -0.296099 14 1 0 2.061580 2.015313 0.150534 15 1 0 1.217531 -2.101192 0.088272 16 1 0 1.137900 1.334547 -1.265952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076347 0.000000 3 C 1.315613 2.073032 0.000000 4 H 2.090202 3.040266 1.072735 0.000000 5 C 1.508580 2.205282 2.495005 2.745560 0.000000 6 H 2.140369 2.428155 3.315609 3.693920 1.085367 7 H 2.092408 2.418896 1.073676 1.822840 3.479393 8 H 2.141754 3.047032 2.679548 2.530495 1.084265 9 C 3.036902 3.762684 3.267044 3.089612 2.528687 10 H 3.762971 4.620886 3.843219 3.378369 3.052999 11 C 2.528697 3.052729 3.342043 3.483480 1.562066 12 H 2.732188 2.878607 3.678669 4.071726 2.170636 13 C 3.266995 3.842888 3.189780 3.127947 3.341976 14 H 4.101117 4.734797 3.728024 3.456199 4.253590 15 H 3.453581 3.959301 4.303518 4.328971 2.171353 16 H 3.089476 3.377918 3.127880 3.404501 3.483365 6 7 8 9 10 6 H 0.000000 7 H 4.202736 0.000000 8 H 1.752227 3.739845 0.000000 9 C 3.452978 4.101065 2.732648 0.000000 10 H 3.958996 4.735007 2.879409 1.076388 0.000000 11 C 2.170599 4.253582 2.171111 1.508600 2.205401 12 H 2.513194 4.414159 3.055401 2.141834 3.047137 13 C 4.302943 3.727924 3.678949 1.315564 2.072939 14 H 5.267805 4.134124 4.414483 2.092408 2.418772 15 H 2.440605 5.268269 2.514459 2.140313 2.428100 16 H 4.328379 3.456028 4.071919 2.090159 3.040221 11 12 13 14 15 11 C 0.000000 12 H 1.084091 0.000000 13 C 2.495017 2.679727 0.000000 14 H 3.479446 3.740075 1.073719 0.000000 15 H 1.085632 1.752208 3.315503 4.202607 0.000000 16 H 2.745553 2.530645 1.072771 1.822926 3.693855 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): 4.7716323 3.0826350 2.1236743 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 224.7824407871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043421 A.U. after 9 cycles Convg = 0.3850D-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 Calling FoFJK, ICntrl= 2147 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 -0.000781371 -0.001078995 -0.000106908 2 1 0.000017580 -0.000110356 -0.000009021 3 6 -0.004664755 -0.000005660 0.000104956 4 1 -0.000336136 0.000059931 0.000186707 5 6 -0.000483835 0.000689189 0.001388425 6 1 0.000306860 0.000280013 0.000287742 7 1 -0.000529604 -0.000105170 -0.000070971 8 1 0.000224802 0.000211165 -0.000071068 9 6 0.000823809 -0.001117396 0.000127060 10 1 -0.000050977 -0.000125054 -0.000011842 11 6 0.000600179 0.000643923 -0.001191755 12 1 -0.000177978 0.000240581 -0.000052925 13 6 0.004667453 0.000074625 -0.000158764 14 1 0.000514075 -0.000128285 0.000054512 15 1 -0.000472726 0.000403343 -0.000316180 16 1 0.000342626 0.000068148 -0.000159972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667453 RMS 0.001060589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065875 Magnitude of corrector gradient = 0.0069739094 Magnitude of analytic gradient = 0.0073479734 Magnitude of difference = 0.0023520343 Angle between gradients (degrees)= 18.6683 Pt 24 Step number 5 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 -1.485332 0.009815 -0.313481 2 1 0 -1.914312 -0.111860 -1.293072 3 6 0 -1.567336 1.173664 0.296348 4 1 0 -1.137097 1.334692 1.266220 5 6 0 -0.744437 -1.181148 0.239642 6 1 0 -1.215127 -2.101115 -0.089096 7 1 0 -2.061932 2.015535 -0.150383 8 1 0 -0.763119 -1.167711 1.323151 9 6 0 1.485368 0.009886 0.313506 10 1 0 1.913997 -0.111789 1.293202 11 6 0 0.744506 -1.181063 -0.239644 12 1 0 0.763653 -1.167571 -1.323316 13 6 0 1.567339 1.173749 -0.296382 14 1 0 2.061797 2.015641 0.150357 15 1 0 1.214292 -2.101018 0.089364 16 1 0 1.137125 1.334768 -1.266243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076303 0.000000 3 C 1.316496 2.073457 0.000000 4 H 2.090938 3.040814 1.073167 0.000000 5 C 1.507734 2.204812 2.495099 2.745449 0.000000 6 H 2.139949 2.428076 3.316142 3.694284 1.084415 7 H 2.093319 2.419368 1.073751 1.823632 3.479468 8 H 2.141664 3.047080 2.680136 2.530834 1.083754 9 C 3.036144 3.762146 3.267059 3.088704 2.529041 10 H 3.761869 4.620039 3.842628 3.376715 3.052996 11 C 2.528996 3.053231 3.343148 3.483831 1.564183 12 H 2.732021 2.878704 3.679430 4.071838 2.171948 13 C 3.267084 3.842926 3.190222 3.127555 3.343227 14 H 4.101294 4.734891 3.728383 3.455685 4.254689 15 H 3.450489 3.956772 4.301609 4.326445 2.169185 16 H 3.088776 3.377088 3.127580 3.403741 3.483934 6 7 8 9 10 6 H 0.000000 7 H 4.203290 0.000000 8 H 1.752140 3.740491 0.000000 9 C 3.451244 4.101361 2.731631 0.000000 10 H 3.957218 4.734708 2.877988 1.076258 0.000000 11 C 2.170097 4.254680 2.171507 1.507717 2.204693 12 H 2.512045 4.414960 3.055294 2.141603 3.046988 13 C 4.302304 3.728476 3.679179 1.316533 2.073537 14 H 5.267185 4.134681 4.414671 2.093308 2.419483 15 H 2.435965 5.266606 2.510667 2.140009 2.428136 16 H 4.327130 3.455800 4.071645 2.090979 3.040858 11 12 13 14 15 11 C 0.000000 12 H 1.083926 0.000000 13 C 2.495078 2.679979 0.000000 14 H 3.479406 3.740285 1.073707 0.000000 15 H 1.084095 1.752160 3.316254 4.203435 0.000000 16 H 2.745444 2.530700 1.073146 1.823557 3.694354 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): 4.7700514 3.0823900 2.1234423 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 224.7620934664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043862 A.U. after 9 cycles Convg = 0.3357D-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 Calling FoFJK, ICntrl= 2147 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 -0.001320979 0.000126016 0.000450266 2 1 0.000015077 -0.000139503 -0.000038985 3 6 -0.004319449 -0.000947854 -0.000177736 4 1 -0.000567542 0.000046787 -0.000075743 5 6 0.000909182 0.001136364 0.000812794 6 1 -0.000156886 -0.000190167 0.000205329 7 1 -0.000459144 -0.000162179 -0.000042842 8 1 0.000074275 0.000204801 0.000232121 9 6 0.001268501 0.000146389 -0.000460843 10 1 0.000020297 -0.000125914 0.000061027 11 6 -0.001061092 0.001188068 -0.001014046 12 1 -0.000113837 0.000173161 -0.000107922 13 6 0.004312541 -0.001013621 0.000212534 14 1 0.000475486 -0.000138236 0.000059155 15 1 0.000357554 -0.000342135 -0.000173589 16 1 0.000566015 0.000038023 0.000058481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319449 RMS 0.001032060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053684 Magnitude of corrector gradient = 0.0070569048 Magnitude of analytic gradient = 0.0071503198 Magnitude of difference = 0.0020998282 Angle between gradients (degrees)= 16.9823 Pt 24 Step number 6 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 -1.485719 0.010223 -0.313360 2 1 0 -1.914391 -0.111691 -1.293095 3 6 0 -1.567207 1.173334 0.296169 4 1 0 -1.137990 1.334503 1.266074 5 6 0 -0.743572 -1.181095 0.239384 6 1 0 -1.216229 -2.101159 -0.088689 7 1 0 -2.061398 2.015344 -0.150540 8 1 0 -0.763733 -1.167512 1.323330 9 6 0 1.485725 0.010260 0.313325 10 1 0 1.914861 -0.111620 1.292917 11 6 0 0.743602 -1.181134 -0.239358 12 1 0 0.763227 -1.167622 -1.323138 13 6 0 1.567136 1.173370 -0.296136 14 1 0 2.061434 2.015394 0.150548 15 1 0 1.217405 -2.101177 0.088391 16 1 0 1.137856 1.334508 -1.266038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076338 0.000000 3 C 1.315672 2.073062 0.000000 4 H 2.090273 3.040332 1.072808 0.000000 5 C 1.508492 2.205206 2.494982 2.745522 0.000000 6 H 2.140335 2.428169 3.315660 3.693952 1.085152 7 H 2.092469 2.418950 1.073664 1.822916 3.479358 8 H 2.141747 3.047040 2.679587 2.530499 1.084219 9 C 3.036810 3.762478 3.267021 3.089535 2.528746 10 H 3.762834 4.620674 3.843099 3.378150 3.053027 11 C 2.528771 3.052703 3.342177 3.483554 1.562331 12 H 2.732166 2.878460 3.678744 4.071766 2.170737 13 C 3.266976 3.842699 3.189817 3.127966 3.342103 14 H 4.101002 4.734531 3.727910 3.456057 4.253645 15 H 3.453447 3.959129 4.303447 4.328825 2.171354 16 H 3.089413 3.377637 3.127912 3.404565 3.483436 6 7 8 9 10 6 H 0.000000 7 H 4.202824 0.000000 8 H 1.752213 3.739893 0.000000 9 C 3.452573 4.100929 2.732639 0.000000 10 H 3.958640 4.734785 2.879357 1.076388 0.000000 11 C 2.170273 4.253632 2.171230 1.508518 2.205352 12 H 2.512688 4.414156 3.055389 2.141826 3.047153 13 C 4.302638 3.727785 3.679042 1.315635 2.072969 14 H 5.267478 4.133812 4.414508 2.092487 2.418818 15 H 2.440069 5.268148 2.514302 2.140270 2.428099 16 H 4.328010 3.455879 4.071974 2.090224 3.040275 11 12 13 14 15 11 C 0.000000 12 H 1.084042 0.000000 13 C 2.495019 2.679784 0.000000 14 H 3.479440 3.740145 1.073715 0.000000 15 H 1.085536 1.752203 3.315544 4.202667 0.000000 16 H 2.745535 2.530665 1.072826 1.822997 3.693878 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): 4.7714567 3.0826425 2.1236731 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 224.7810908859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043594 A.U. after 9 cycles Convg = 0.3289D-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 Calling FoFJK, ICntrl= 2147 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 -0.000817331 -0.001000524 -0.000076103 2 1 0.000009444 -0.000111691 -0.000013341 3 6 -0.004607607 -0.000068953 0.000115622 4 1 -0.000371742 0.000053279 0.000143338 5 6 -0.000266964 0.000767385 0.001345916 6 1 0.000191785 0.000174187 0.000270831 7 1 -0.000535561 -0.000102536 -0.000072083 8 1 0.000210278 0.000203166 -0.000047318 9 6 0.000875521 -0.001017281 0.000086019 10 1 -0.000051298 -0.000127714 -0.000011097 11 6 0.000455179 0.000703609 -0.001128810 12 1 -0.000166314 0.000239725 -0.000081751 13 6 0.004616603 -0.000002420 -0.000150083 14 1 0.000517677 -0.000130080 0.000053511 15 1 -0.000430205 0.000354815 -0.000307581 16 1 0.000370532 0.000065034 -0.000127070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616603 RMS 0.001042657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044300 Magnitude of corrector gradient = 0.0069609632 Magnitude of analytic gradient = 0.0072237422 Magnitude of difference = 0.0019257470 Angle between gradients (degrees)= 15.4612 Pt 24 Step number 7 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 -1.485345 0.009849 -0.313475 2 1 0 -1.914322 -0.111786 -1.293089 3 6 0 -1.567300 1.173633 0.296341 4 1 0 -1.137252 1.334602 1.266259 5 6 0 -0.744345 -1.181166 0.239596 6 1 0 -1.215571 -2.101141 -0.089002 7 1 0 -2.061800 2.015572 -0.150405 8 1 0 -0.763151 -1.167752 1.323135 9 6 0 1.485395 0.009932 0.313499 10 1 0 1.913939 -0.111710 1.293242 11 6 0 0.744429 -1.181058 -0.239605 12 1 0 0.763728 -1.167596 -1.323313 13 6 0 1.567308 1.173718 -0.296377 14 1 0 2.061652 2.015679 0.150373 15 1 0 1.214415 -2.101011 0.089374 16 1 0 1.137252 1.334691 -1.266281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076318 0.000000 3 C 1.316429 2.073407 0.000000 4 H 2.090861 3.040747 1.073123 0.000000 5 C 1.507808 2.204891 2.495106 2.745452 0.000000 6 H 2.139964 2.428088 3.316074 3.694212 1.084613 7 H 2.093279 2.419325 1.073767 1.823580 3.479501 8 H 2.141682 3.047112 2.680121 2.530803 1.083786 9 C 3.036180 3.762183 3.267023 3.088815 2.529015 10 H 3.761841 4.620032 3.842518 3.376732 3.052930 11 C 2.528954 3.053216 3.343037 3.483805 1.563995 12 H 2.732120 2.878819 3.679446 4.071929 2.171901 13 C 3.267043 3.842877 3.190154 3.127676 3.343125 14 H 4.101182 4.734772 3.728222 3.455728 4.254574 15 H 3.450612 3.956920 4.301635 4.326527 2.169199 16 H 3.088861 3.377147 3.127672 3.403987 3.483907 6 7 8 9 10 6 H 0.000000 7 H 4.203237 0.000000 8 H 1.752150 3.740503 0.000000 9 C 3.451645 4.101267 2.731715 0.000000 10 H 3.957558 4.734549 2.878008 1.076263 0.000000 11 C 2.170446 4.254565 2.171435 1.507783 2.204739 12 H 2.512499 4.414962 3.055331 2.141619 3.047005 13 C 4.302571 3.728331 3.679177 1.316456 2.073491 14 H 5.267419 4.134408 4.414648 2.093252 2.419453 15 H 2.436525 5.266625 2.510758 2.140033 2.428158 16 H 4.327436 3.455823 4.071711 2.090908 3.040802 11 12 13 14 15 11 C 0.000000 12 H 1.083964 0.000000 13 C 2.495059 2.679943 0.000000 14 H 3.479409 3.740267 1.073713 0.000000 15 H 1.084171 1.752161 3.316201 4.203411 0.000000 16 H 2.745427 2.530656 1.073114 1.823504 3.694293 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): 4.7701241 3.0824588 2.1234835 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 224.7636235986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043778 A.U. after 8 cycles Convg = 0.9586D-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 Calling FoFJK, ICntrl= 2147 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 -0.001284459 0.000047928 0.000402665 2 1 0.000024917 -0.000141944 -0.000030793 3 6 -0.004356302 -0.000868546 -0.000163170 4 1 -0.000541592 0.000053297 -0.000050252 5 6 0.000722117 0.001062493 0.000835798 6 1 -0.000046897 -0.000094818 0.000222389 7 1 -0.000460939 -0.000172360 -0.000037880 8 1 0.000087505 0.000214743 0.000216570 9 6 0.001216280 0.000050266 -0.000405746 10 1 0.000019790 -0.000126358 0.000057218 11 6 -0.000947486 0.001132553 -0.001060850 12 1 -0.000125078 0.000175550 -0.000085393 13 6 0.004343628 -0.000925301 0.000184473 14 1 0.000480057 -0.000143092 0.000057088 15 1 0.000321841 -0.000305328 -0.000181849 16 1 0.000546618 0.000040918 0.000039731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356302 RMS 0.001022823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036740 Magnitude of corrector gradient = 0.0070241005 Magnitude of analytic gradient = 0.0070863240 Magnitude of difference = 0.0017196433 Angle between gradients (degrees)= 13.9910 Pt 24 Step number 8 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 -1.485680 0.010204 -0.313376 2 1 0 -1.914230 -0.111652 -1.293160 3 6 0 -1.567215 1.173363 0.296202 4 1 0 -1.137917 1.334488 1.266137 5 6 0 -0.743680 -1.181090 0.239407 6 1 0 -1.215836 -2.101124 -0.088873 7 1 0 -2.061277 2.015417 -0.150541 8 1 0 -0.763787 -1.167550 1.323327 9 6 0 1.485673 0.010228 0.313341 10 1 0 1.914781 -0.111591 1.292952 11 6 0 0.743694 -1.181153 -0.239374 12 1 0 0.763231 -1.167678 -1.323119 13 6 0 1.567138 1.173398 -0.296167 14 1 0 2.061333 2.015461 0.150552 15 1 0 1.217339 -2.101175 0.088469 16 1 0 1.137793 1.334485 -1.266094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076327 0.000000 3 C 1.315741 2.073102 0.000000 4 H 2.090342 3.040391 1.072861 0.000000 5 C 1.508415 2.205141 2.494972 2.745493 0.000000 6 H 2.140308 2.428180 3.315722 3.693988 1.084970 7 H 2.092535 2.419012 1.073653 1.822974 3.479336 8 H 2.141735 3.047038 2.679619 2.530502 1.084191 9 C 3.036727 3.762318 3.267002 3.089451 2.528778 10 H 3.762746 4.620529 3.843034 3.377991 3.053064 11 C 2.528818 3.052680 3.342288 3.483600 1.562535 12 H 2.732140 2.878348 3.678812 4.071786 2.170818 13 C 3.266958 3.842560 3.189839 3.127949 3.342205 14 H 4.100926 4.734344 3.727829 3.455930 4.253697 15 H 3.453363 3.959018 4.303428 4.328731 2.171390 16 H 3.089338 3.377409 3.127907 3.404563 3.483475 6 7 8 9 10 6 H 0.000000 7 H 4.202913 0.000000 8 H 1.752203 3.739926 0.000000 9 C 3.452206 4.100831 2.732636 0.000000 10 H 3.958338 4.734645 2.879357 1.076388 0.000000 11 C 2.169966 4.253682 2.171340 1.508448 2.205318 12 H 2.512248 4.414168 3.055398 2.141818 3.047165 13 C 4.302372 3.727680 3.679131 1.315713 2.073005 14 H 5.267203 4.133590 4.414552 2.092569 2.418865 15 H 2.439629 5.268090 2.514237 2.140232 2.428096 16 H 4.327681 3.455745 4.072012 2.090285 3.040322 11 12 13 14 15 11 C 0.000000 12 H 1.084005 0.000000 13 C 2.495034 2.679838 0.000000 14 H 3.479448 3.740207 1.073712 0.000000 15 H 1.085478 1.752202 3.315589 4.202723 0.000000 16 H 2.745524 2.530686 1.072867 1.823057 3.693905 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): 4.7712820 3.0826619 2.1236721 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 224.7796713131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043444 A.U. after 8 cycles Convg = 0.9281D-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 Calling FoFJK, ICntrl= 2147 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 -0.000850930 -0.000910029 -0.000036830 2 1 0.000002011 -0.000112408 -0.000018856 3 6 -0.004560190 -0.000147450 0.000107113 4 1 -0.000399378 0.000048428 0.000112439 5 6 -0.000089627 0.000827573 0.001318895 6 1 0.000091656 0.000085144 0.000256512 7 1 -0.000540485 -0.000099686 -0.000074030 8 1 0.000200990 0.000195778 -0.000034370 9 6 0.000925183 -0.000910289 0.000039509 10 1 -0.000053191 -0.000130506 -0.000009956 11 6 0.000352147 0.000744581 -0.001075757 12 1 -0.000158584 0.000240151 -0.000103194 13 6 0.004574455 -0.000088166 -0.000128657 14 1 0.000519734 -0.000132375 0.000052614 15 1 -0.000405917 0.000325555 -0.000302368 16 1 0.000392124 0.000063699 -0.000103065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574455 RMS 0.001029534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031073 Magnitude of corrector gradient = 0.0069557788 Magnitude of analytic gradient = 0.0071328231 Magnitude of difference = 0.0015689963 Angle between gradients (degrees)= 12.7072 Pt 24 Step number 9 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 -1.485360 0.009880 -0.313465 2 1 0 -1.914361 -0.111735 -1.293086 3 6 0 -1.567261 1.173602 0.296329 4 1 0 -1.137357 1.334540 1.266276 5 6 0 -0.744269 -1.181183 0.239557 6 1 0 -1.215965 -2.101165 -0.088918 7 1 0 -2.061706 2.015589 -0.150423 8 1 0 -0.763156 -1.167788 1.323115 9 6 0 1.485424 0.009974 0.313490 10 1 0 1.913894 -0.111653 1.293270 11 6 0 0.744369 -1.181050 -0.239573 12 1 0 0.763793 -1.167612 -1.323312 13 6 0 1.567275 1.173689 -0.296369 14 1 0 2.061540 2.015700 0.150386 15 1 0 1.214463 -2.101001 0.089399 16 1 0 1.137342 1.334640 -1.266300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076332 0.000000 3 C 1.316361 2.073358 0.000000 4 H 2.090791 3.040687 1.073087 0.000000 5 C 1.507873 2.204956 2.495106 2.745456 0.000000 6 H 2.139978 2.428088 3.316010 3.694157 1.084785 7 H 2.093234 2.419276 1.073781 1.823537 3.479523 8 H 2.141699 3.047135 2.680109 2.530791 1.083805 9 C 3.036220 3.762239 3.266988 3.088892 2.529002 10 H 3.761821 4.620041 3.842423 3.376734 3.052874 11 C 2.528926 3.053223 3.342935 3.483771 1.563844 12 H 2.732210 2.878941 3.679448 4.071989 2.171864 13 C 3.267006 3.842858 3.190080 3.127741 3.343034 14 H 4.101094 4.734700 3.728086 3.455739 4.254477 15 H 3.450676 3.957018 4.301609 4.326550 2.169158 16 H 3.088924 3.377220 3.127718 3.404144 3.483882 6 7 8 9 10 6 H 0.000000 7 H 4.203181 0.000000 8 H 1.752160 3.740513 0.000000 9 C 3.452005 4.101200 2.731771 0.000000 10 H 3.957855 4.734428 2.878004 1.076265 0.000000 11 C 2.170764 4.254469 2.171359 1.507840 2.204769 12 H 2.512905 4.414962 3.055347 2.141630 3.047011 13 C 4.302805 3.728217 3.679151 1.316382 2.073451 14 H 5.267626 4.134204 4.414611 2.093191 2.419424 15 H 2.436960 5.266604 2.510760 2.140059 2.428171 16 H 4.327706 3.455833 4.071745 2.090846 3.040755 11 12 13 14 15 11 C 0.000000 12 H 1.083996 0.000000 13 C 2.495035 2.679905 0.000000 14 H 3.479399 3.740242 1.073718 0.000000 15 H 1.084214 1.752161 3.316156 4.203390 0.000000 16 H 2.745413 2.530624 1.073086 1.823454 3.694252 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): 4.7702110 3.0825219 2.1235211 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 224.7653010800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687043434 A.U. after 8 cycles Convg = 0.8746D-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 Calling FoFJK, ICntrl= 2147 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 -0.001253254 -0.000032936 0.000357179 2 1 0.000033536 -0.000143587 -0.000023377 3 6 -0.004390379 -0.000786799 -0.000144551 4 1 -0.000519876 0.000058188 -0.000029325 5 6 0.000564213 0.001003354 0.000848820 6 1 0.000049946 -0.000011564 0.000237369 7 1 -0.000460963 -0.000181004 -0.000033206 8 1 0.000096301 0.000223489 0.000208581 9 6 0.001168248 -0.000045224 -0.000354541 10 1 0.000021381 -0.000125410 0.000054805 11 6 -0.000866472 0.001093145 -0.001103920 12 1 -0.000133445 0.000175812 -0.000066390 13 6 0.004372642 -0.000839627 0.000156441 14 1 0.000483455 -0.000145716 0.000055924 15 1 0.000304395 -0.000284269 -0.000187225 16 1 0.000530271 0.000042149 0.000023416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390379 RMS 0.001017492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027023 Magnitude of corrector gradient = 0.0070024128 Magnitude of analytic gradient = 0.0070493899 Magnitude of difference = 0.0014126128 Angle between gradients (degrees)= 11.5329 Pt 24 Step number 10 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 = 0.31630 NET REACTION COORDINATE UP TO THIS POINT = 7.26630 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 10 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 -1.492637 0.007800 -0.312475 2 1 0 -1.913019 -0.121096 -1.294963 3 6 0 -1.594617 1.170319 0.295962 4 1 0 -1.172934 1.338381 1.268309 5 6 0 -0.741031 -1.175228 0.245792 6 1 0 -1.211402 -2.099654 -0.070990 7 1 0 -2.097563 2.004913 -0.154518 8 1 0 -0.753924 -1.151736 1.330035 9 6 0 1.492787 0.007562 0.312131 10 1 0 1.916255 -0.121289 1.293561 11 6 0 0.741015 -1.175764 -0.245584 12 1 0 0.751313 -1.152333 -1.329243 13 6 0 1.594075 1.170176 -0.295673 14 1 0 2.097936 2.004651 0.154639 15 1 0 1.216931 -2.100057 0.069291 16 1 0 1.171747 1.338334 -1.267865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076391 0.000000 3 C 1.316073 2.073686 0.000000 4 H 2.090822 3.041079 1.073090 0.000000 5 C 1.508684 2.204240 2.496542 2.747784 0.000000 6 H 2.139805 2.430034 3.312738 3.689890 1.084510 7 H 2.092689 2.419625 1.073514 1.823085 3.480478 8 H 2.141976 3.048989 2.677315 2.525879 1.084575 9 C 3.050063 3.768132 3.299141 3.129125 2.528505 10 H 3.770485 4.622099 3.871651 3.416777 3.044631 11 C 2.528735 3.042601 3.354483 3.503713 1.561382 12 H 2.723056 2.857147 3.679591 4.080889 2.169873 13 C 3.298362 3.868550 3.243115 3.182872 3.353629 14 H 4.134951 4.765282 3.788276 3.518916 4.263763 15 H 3.454064 3.946399 4.318743 4.355681 2.172574 16 H 3.127624 3.412690 3.182225 3.453941 3.502552 6 7 8 9 10 6 H 0.000000 7 H 4.199967 0.000000 8 H 1.752343 3.738141 0.000000 9 C 3.449605 4.134946 2.725401 0.000000 10 H 3.944384 4.767431 2.862343 1.076630 0.000000 11 C 2.167023 4.264097 2.172095 1.508796 2.205011 12 H 2.516518 4.411833 3.055732 2.142253 3.049466 13 C 4.314275 3.787466 3.680667 1.315811 2.073005 14 H 5.277115 4.206874 4.413325 2.092695 2.418630 15 H 2.432381 5.280789 2.524491 2.139422 2.429694 16 H 4.351054 3.517422 4.081390 2.090552 3.040673 11 12 13 14 15 11 C 0.000000 12 H 1.083961 0.000000 13 C 2.496729 2.678164 0.000000 14 H 3.480869 3.739230 1.073780 0.000000 15 H 1.086259 1.752392 3.312078 4.199057 0.000000 16 H 2.747959 2.526649 1.073217 1.823546 3.689520 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): 4.7965121 3.0274288 2.1036273 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 224.3562318634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687716695 A.U. after 9 cycles Convg = 0.8951D-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 Calling FoFJK, ICntrl= 2147 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 -0.000530892 -0.000561161 0.000215915 2 1 -0.000038201 -0.000025574 0.000009664 3 6 -0.003843672 -0.000581349 -0.000119687 4 1 -0.000394144 -0.000027888 0.000081019 5 6 -0.000027091 0.000822159 0.001516983 6 1 -0.000348968 -0.000154794 0.000220134 7 1 -0.000525158 -0.000047660 -0.000126167 8 1 0.000282549 0.000111931 -0.000309814 9 6 0.000851994 -0.000718468 -0.000075838 10 1 -0.000184603 -0.000119571 -0.000109530 11 6 0.000949085 0.000694321 -0.000717185 12 1 -0.000093139 0.000258966 -0.000153678 13 6 0.003913202 -0.000158654 -0.000149008 14 1 0.000421926 -0.000187461 0.000025428 15 1 -0.000819876 0.000659540 -0.000340337 16 1 0.000386988 0.000035663 0.000032100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913202 RMS 0.000911078 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 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 -1.492154 0.007449 -0.312179 2 1 0 -1.914473 -0.120923 -1.293985 3 6 0 -1.594201 1.170222 0.295855 4 1 0 -1.172421 1.338010 1.268323 5 6 0 -0.741858 -1.175511 0.245979 6 1 0 -1.215774 -2.099852 -0.069614 7 1 0 -2.098861 2.004498 -0.154581 8 1 0 -0.751083 -1.152325 1.329194 9 6 0 1.492388 0.007470 0.312266 10 1 0 1.912977 -0.121216 1.294505 11 6 0 0.742096 -1.175190 -0.246017 12 1 0 0.753322 -1.151759 -1.329965 13 6 0 1.594246 1.170430 -0.296009 14 1 0 2.098288 2.004651 0.154457 15 1 0 1.210171 -2.099456 0.071198 16 1 0 1.172338 1.338410 -1.268265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 C 1.316116 2.072974 0.000000 4 H 2.090600 3.040485 1.073194 0.000000 5 C 1.507938 2.204239 2.496285 2.747428 0.000000 6 H 2.139145 2.429697 3.312124 3.689289 1.085634 7 H 2.093116 2.418606 1.074053 1.824049 3.480569 8 H 2.142047 3.049317 2.678220 2.526460 1.083503 9 C 3.049167 3.768717 3.298377 3.128192 2.528971 10 H 3.767348 4.620569 3.868516 3.413167 3.042877 11 C 2.528811 3.044187 3.354530 3.503538 1.563388 12 H 2.724301 2.860253 3.680456 4.081488 2.172494 13 C 3.298281 3.869710 3.242915 3.182714 3.354784 14 H 4.134953 4.766371 3.788236 3.518898 4.264767 15 H 3.447983 3.942298 4.313440 4.350405 2.166712 16 H 3.128111 3.414486 3.182530 3.454298 3.503838 6 7 8 9 10 6 H 0.000000 7 H 4.199137 0.000000 8 H 1.752259 3.739468 0.000000 9 C 3.452648 4.135593 2.722577 0.000000 10 H 3.945239 4.765853 2.856852 1.076220 0.000000 11 C 2.172412 4.264952 2.170575 1.507747 2.203414 12 H 2.522836 4.413438 3.055219 2.141718 3.048716 13 C 4.317663 3.788761 3.679272 1.316377 2.073565 14 H 5.280166 4.208510 4.411963 2.093024 2.419372 15 H 2.430028 5.276657 2.515180 2.139368 2.429784 16 H 4.354479 3.519191 4.080454 2.090912 3.040863 11 12 13 14 15 11 C 0.000000 12 H 1.084260 0.000000 13 C 2.496115 2.677458 0.000000 14 H 3.480089 3.738365 1.073733 0.000000 15 H 1.083506 1.752169 3.312779 4.199926 0.000000 16 H 2.747414 2.525931 1.073083 1.823567 3.689785 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): 4.7967199 3.0275965 2.1038101 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 224.3619582349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687715767 A.U. after 9 cycles Convg = 0.6698D-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 Calling FoFJK, ICntrl= 2147 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 -0.001134908 -0.000154494 0.000286040 2 1 0.000104208 -0.000155328 0.000011288 3 6 -0.004007365 -0.000398831 -0.000105415 4 1 -0.000428033 0.000077098 -0.000008559 5 6 0.000315337 0.000752887 0.000289812 6 1 0.000476479 0.000370443 0.000293940 7 1 -0.000234433 -0.000313910 0.000051562 8 1 -0.000008332 0.000270692 0.000435066 9 6 0.000877076 0.000017159 -0.000387589 10 1 0.000096368 -0.000057801 0.000107325 11 6 -0.001429961 0.001135973 -0.001302511 12 1 -0.000142110 0.000092560 0.000121239 13 6 0.003932232 -0.000854686 0.000326702 14 1 0.000353694 -0.000139806 0.000062352 15 1 0.000804946 -0.000658534 -0.000098374 16 1 0.000424802 0.000016578 -0.000082879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007365 RMS 0.000948828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000125318 Magnitude of corrector gradient = 0.0061554793 Magnitude of analytic gradient = 0.0065736706 Magnitude of difference = 0.0022826626 Angle between gradients (degrees)= 20.3186 Pt 25 Step number 2 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 -1.492271 0.007829 -0.312372 2 1 0 -1.912022 -0.120892 -1.295026 3 6 0 -1.594533 1.170215 0.295997 4 1 0 -1.173282 1.338217 1.268460 5 6 0 -0.741187 -1.175156 0.245920 6 1 0 -1.210617 -2.099471 -0.070950 7 1 0 -2.097167 2.004588 -0.154772 8 1 0 -0.753880 -1.151462 1.330130 9 6 0 1.492383 0.007585 0.312042 10 1 0 1.915455 -0.121118 1.293562 11 6 0 0.741058 -1.175685 -0.245744 12 1 0 0.750870 -1.152134 -1.329193 13 6 0 1.593983 1.170063 -0.295648 14 1 0 2.097761 2.004327 0.154921 15 1 0 1.217659 -2.100060 0.068661 16 1 0 1.171976 1.338173 -1.267909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076276 0.000000 3 C 1.315946 2.073430 0.000000 4 H 2.090626 3.040756 1.073015 0.000000 5 C 1.508399 2.203824 2.496291 2.747606 0.000000 6 H 2.139703 2.430043 3.312535 3.689595 1.084034 7 H 2.092315 2.419116 1.073318 1.822965 3.479943 8 H 2.141726 3.048740 2.676997 2.525511 1.084544 9 C 3.049272 3.766849 3.298639 3.129071 2.528257 10 H 3.769383 4.620646 3.870748 3.416223 3.044059 11 C 2.528420 3.041779 3.354358 3.503886 1.561661 12 H 2.722338 2.855805 3.679057 4.080688 2.169734 13 C 3.297883 3.867479 3.242943 3.183153 3.353561 14 H 4.134332 4.764165 3.787965 3.519004 4.263452 15 H 3.454287 3.946093 4.319120 4.356359 2.173464 16 H 3.127472 3.411840 3.182387 3.454476 3.502669 6 7 8 9 10 6 H 0.000000 7 H 4.199559 0.000000 8 H 1.752243 3.737647 0.000000 9 C 3.448562 4.134103 2.724994 0.000000 10 H 3.943107 4.766281 2.861520 1.076539 0.000000 11 C 2.166326 4.263559 2.172282 1.508557 2.204718 12 H 2.515563 4.410836 3.055532 2.142065 3.049278 13 C 4.313482 3.786933 3.680367 1.315662 2.072700 14 H 5.276129 4.206344 4.412707 2.092403 2.418110 15 H 2.432286 5.280731 2.525491 2.139363 2.429714 16 H 4.350501 3.517169 4.081301 2.090304 3.040300 11 12 13 14 15 11 C 0.000000 12 H 1.083749 0.000000 13 C 2.496499 2.677995 0.000000 14 H 3.480467 3.738978 1.073686 0.000000 15 H 1.086493 1.752271 3.311804 4.198572 0.000000 16 H 2.747725 2.526403 1.073145 1.823536 3.689167 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): 4.7972070 3.0281255 2.1041069 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 224.3780166414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687713961 A.U. after 9 cycles Convg = 0.7205D-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 Calling FoFJK, ICntrl= 2147 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 -0.000587238 -0.000651388 0.000133831 2 1 -0.000086220 -0.000035633 -0.000072469 3 6 -0.003804300 -0.000567749 -0.000045386 4 1 -0.000385267 -0.000007227 0.000138100 5 6 0.000383602 0.000924001 0.001595446 6 1 -0.000590748 -0.000392763 0.000161468 7 1 -0.000584058 0.000081081 -0.000168688 8 1 0.000275042 0.000077636 -0.000292495 9 6 0.000928182 -0.000804958 -0.000015709 10 1 -0.000157045 -0.000143856 -0.000042152 11 6 0.000911544 0.000569949 -0.000542896 12 1 -0.000075678 0.000284597 -0.000306553 13 6 0.003907314 -0.000064380 -0.000215270 14 1 0.000441202 -0.000114432 0.000036499 15 1 -0.000957410 0.000778729 -0.000342018 16 1 0.000381079 0.000066393 -0.000021709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907314 RMS 0.000922966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000146523 Magnitude of corrector gradient = 0.0061613270 Magnitude of analytic gradient = 0.0063944979 Magnitude of difference = 0.0024206740 Angle between gradients (degrees)= 22.1308 Pt 25 Step number 3 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 -1.491939 0.007457 -0.312223 2 1 0 -1.914080 -0.120807 -1.294152 3 6 0 -1.594138 1.170213 0.295864 4 1 0 -1.172827 1.337938 1.268517 5 6 0 -0.741697 -1.175554 0.245911 6 1 0 -1.216739 -2.099893 -0.069200 7 1 0 -2.098720 2.004490 -0.154703 8 1 0 -0.751038 -1.152226 1.329174 9 6 0 1.492266 0.007489 0.312278 10 1 0 1.912614 -0.121123 1.294647 11 6 0 0.742006 -1.175178 -0.245984 12 1 0 0.753442 -1.151627 -1.330014 13 6 0 1.594157 1.170414 -0.295993 14 1 0 2.098052 2.004621 0.154585 15 1 0 1.209923 -2.099358 0.071211 16 1 0 1.172536 1.338403 -1.268373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316137 2.072980 0.000000 4 H 2.090634 3.040504 1.073168 0.000000 5 C 1.507944 2.204261 2.496353 2.747588 0.000000 6 H 2.139094 2.429727 3.311993 3.689186 1.085985 7 H 2.093116 2.418537 1.074072 1.824041 3.480615 8 H 2.141958 3.049316 2.678109 2.526361 1.083554 9 C 3.048850 3.768325 3.298195 3.128451 2.528752 10 H 3.766902 4.620116 3.868131 3.413135 3.042539 11 C 2.528542 3.043870 3.354404 3.503719 1.563117 12 H 2.724171 2.859991 3.680428 4.081765 2.172453 13 C 3.297987 3.869276 3.242764 3.183073 3.354615 14 H 4.134563 4.765867 3.787937 3.519086 4.264508 15 H 3.447572 3.941862 4.313157 4.350407 2.166276 16 H 3.128109 3.414258 3.182705 3.454929 3.503902 6 7 8 9 10 6 H 0.000000 7 H 4.198948 0.000000 8 H 1.752256 3.739383 0.000000 9 C 3.453302 4.135367 2.722394 0.000000 10 H 3.945689 4.765464 2.856468 1.076236 0.000000 11 C 2.173254 4.264779 2.170444 1.507729 2.203384 12 H 2.523980 4.413304 3.055280 2.141619 3.048682 13 C 4.318273 3.788533 3.679098 1.316347 2.073553 14 H 5.280621 4.208153 4.411650 2.092936 2.419280 15 H 2.430721 5.276336 2.514935 2.139307 2.429811 16 H 4.355288 3.519239 4.080517 2.090937 3.040889 11 12 13 14 15 11 C 0.000000 12 H 1.084346 0.000000 13 C 2.496090 2.677288 0.000000 14 H 3.480006 3.738169 1.073700 0.000000 15 H 1.083359 1.752142 3.312685 4.199805 0.000000 16 H 2.747495 2.525805 1.073083 1.823523 3.689727 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): 4.7966990 3.0279974 2.1040252 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 224.3677005495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687712989 A.U. after 9 cycles Convg = 0.7812D-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 Calling FoFJK, ICntrl= 2147 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 -0.001152086 -0.000097978 0.000276939 2 1 0.000119031 -0.000154251 0.000026101 3 6 -0.004044883 -0.000424215 -0.000139505 4 1 -0.000403876 0.000080083 0.000001693 5 6 0.000011462 0.000644940 0.000347021 6 1 0.000690594 0.000535688 0.000305709 7 1 -0.000228950 -0.000321803 0.000059975 8 1 0.000015917 0.000284124 0.000413029 9 6 0.000856283 -0.000004991 -0.000327767 10 1 0.000097773 -0.000054150 0.000096284 11 6 -0.001412244 0.001129039 -0.001449371 12 1 -0.000157054 0.000073198 0.000176365 13 6 0.003945852 -0.000842656 0.000303122 14 1 0.000367760 -0.000118840 0.000069012 15 1 0.000879085 -0.000739354 -0.000079562 16 1 0.000415338 0.000011169 -0.000079046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044883 RMS 0.000960806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000162950 Magnitude of corrector gradient = 0.0062089062 Magnitude of analytic gradient = 0.0066566611 Magnitude of difference = 0.0024337304 Angle between gradients (degrees)= 21.4447 Pt 25 Step number 4 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 -1.492228 0.007850 -0.312340 2 1 0 -1.911880 -0.120752 -1.295062 3 6 0 -1.594459 1.170211 0.296003 4 1 0 -1.173262 1.338139 1.268598 5 6 0 -0.741379 -1.175143 0.245959 6 1 0 -1.210243 -2.099356 -0.071105 7 1 0 -2.097061 2.004616 -0.154791 8 1 0 -0.753712 -1.151490 1.330080 9 6 0 1.492259 0.007561 0.312063 10 1 0 1.915102 -0.121037 1.293689 11 6 0 0.741190 -1.175718 -0.245767 12 1 0 0.750972 -1.152171 -1.329201 13 6 0 1.593956 1.170081 -0.295702 14 1 0 2.097687 2.004369 0.154915 15 1 0 1.217685 -2.100069 0.068691 16 1 0 1.172138 1.338103 -1.268067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076285 0.000000 3 C 1.315909 2.073363 0.000000 4 H 2.090639 3.040769 1.073102 0.000000 5 C 1.508292 2.203760 2.496185 2.747526 0.000000 6 H 2.139633 2.430070 3.312471 3.689518 1.083759 7 H 2.092300 2.419029 1.073338 1.823083 3.479848 8 H 2.141733 3.048794 2.677026 2.525481 1.084449 9 C 3.049105 3.766627 3.298461 3.128962 2.528299 10 H 3.769063 4.620328 3.870365 3.415819 3.043973 11 C 2.528521 3.041834 3.354423 3.503984 1.561988 12 H 2.722425 2.855831 3.679102 4.080794 2.169970 13 C 3.297815 3.867280 3.242855 3.183202 3.353694 14 H 4.134235 4.763948 3.787831 3.518986 4.263552 15 H 3.454292 3.946098 4.319092 4.356338 2.173670 16 H 3.127592 3.411768 3.182541 3.454790 3.502889 6 7 8 9 10 6 H 0.000000 7 H 4.199529 0.000000 8 H 1.752196 3.737705 0.000000 9 C 3.448106 4.133933 2.724728 0.000000 10 H 3.942612 4.765916 2.861071 1.076533 0.000000 11 C 2.166035 4.263622 2.172237 1.508451 2.204619 12 H 2.515219 4.410877 3.055462 2.142015 3.049260 13 C 4.313142 3.786808 3.680273 1.315741 2.072749 14 H 5.275798 4.206165 4.412588 2.092482 2.418159 15 H 2.431949 5.280712 2.525334 2.139328 2.429728 16 H 4.350240 3.517284 4.081341 2.090366 3.040342 11 12 13 14 15 11 C 0.000000 12 H 1.083734 0.000000 13 C 2.496493 2.677984 0.000000 14 H 3.480457 3.738981 1.073702 0.000000 15 H 1.086442 1.752265 3.311834 4.198600 0.000000 16 H 2.747746 2.526378 1.073152 1.823575 3.689176 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): 4.7971121 3.0282270 2.1041655 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 224.3788079131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687712518 A.U. after 9 cycles Convg = 0.7888D-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 Calling FoFJK, ICntrl= 2147 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 -0.000617938 -0.000675182 0.000091637 2 1 -0.000084956 -0.000043664 -0.000066176 3 6 -0.003793518 -0.000509848 0.000037011 4 1 -0.000414408 -0.000009172 0.000079672 5 6 0.000674697 0.001017475 0.001528346 6 1 -0.000722087 -0.000535034 0.000136681 7 1 -0.000568104 0.000072932 -0.000160107 8 1 0.000233924 0.000071892 -0.000233997 9 6 0.000976459 -0.000690574 -0.000055610 10 1 -0.000150939 -0.000141849 -0.000038771 11 6 0.000769334 0.000611542 -0.000523087 12 1 -0.000076884 0.000283383 -0.000314116 13 6 0.003906572 -0.000148368 -0.000167802 14 1 0.000427734 -0.000123023 0.000033705 15 1 -0.000945163 0.000753418 -0.000329418 16 1 0.000385276 0.000066071 -0.000017968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906572 RMS 0.000923607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000157324 Magnitude of corrector gradient = 0.0061836554 Magnitude of analytic gradient = 0.0063989392 Magnitude of difference = 0.0023266734 Angle between gradients (degrees)= 21.2227 Pt 25 Step number 5 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 -1.491886 0.007493 -0.312266 2 1 0 -1.913765 -0.120733 -1.294305 3 6 0 -1.594139 1.170213 0.295898 4 1 0 -1.173095 1.337855 1.268621 5 6 0 -0.741548 -1.175586 0.245869 6 1 0 -1.216868 -2.099945 -0.069129 7 1 0 -2.098372 2.004564 -0.154742 8 1 0 -0.751370 -1.152173 1.329265 9 6 0 1.492281 0.007556 0.312253 10 1 0 1.912735 -0.121005 1.294614 11 6 0 0.741884 -1.175209 -0.245945 12 1 0 0.753245 -1.151673 -1.329934 13 6 0 1.594084 1.170368 -0.295963 14 1 0 2.097764 2.004648 0.154642 15 1 0 1.210334 -2.099355 0.071103 16 1 0 1.172513 1.338311 -1.268402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076487 0.000000 3 C 1.316145 2.073029 0.000000 4 H 2.090621 3.040503 1.073114 0.000000 5 C 1.508045 2.204301 2.496435 2.747661 0.000000 6 H 2.139170 2.429815 3.312026 3.689168 1.086090 7 H 2.093067 2.418589 1.073997 1.823897 3.480635 8 H 2.141918 3.049287 2.677982 2.526217 1.083693 9 C 3.048815 3.768107 3.298186 3.128668 2.528680 10 H 3.766964 4.620022 3.868184 3.413399 3.042569 11 C 2.528421 3.043591 3.354341 3.503790 1.562835 12 H 2.723954 2.859553 3.680312 4.081791 2.172126 13 C 3.297840 3.868931 3.242694 3.183277 3.354438 14 H 4.134273 4.765402 3.787662 3.519102 4.264259 15 H 3.447865 3.941989 4.313430 4.350770 2.166503 16 H 3.127985 3.413882 3.182712 3.455194 3.503759 6 7 8 9 10 6 H 0.000000 7 H 4.198973 0.000000 8 H 1.752274 3.739209 0.000000 9 C 3.453477 4.135083 2.722729 0.000000 10 H 3.945936 4.765255 2.856915 1.076264 0.000000 11 C 2.173272 4.264543 2.170628 1.507850 2.203534 12 H 2.523924 4.413006 3.055356 2.141672 3.048761 13 C 4.318316 3.788147 3.679227 1.316215 2.073431 14 H 5.280582 4.207526 4.411669 2.092804 2.419126 15 H 2.431250 5.276428 2.515633 2.139327 2.429859 16 H 4.355342 3.518923 4.080650 2.090844 3.040819 11 12 13 14 15 11 C 0.000000 12 H 1.084303 0.000000 13 C 2.496092 2.677308 0.000000 14 H 3.479996 3.738189 1.073668 0.000000 15 H 1.083518 1.752123 3.312565 4.199684 0.000000 16 H 2.747479 2.525785 1.073109 1.823499 3.689613 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): 4.7966541 3.0281776 2.1041110 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 224.3701627921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687712861 A.U. after 9 cycles Convg = 0.7581D-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 Calling FoFJK, ICntrl= 2147 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 -0.001103391 -0.000113038 0.000277601 2 1 0.000113522 -0.000145148 0.000021763 3 6 -0.004032787 -0.000479879 -0.000166003 4 1 -0.000379379 0.000079416 0.000037680 5 6 -0.000193045 0.000608417 0.000484565 6 1 0.000739436 0.000589117 0.000306769 7 1 -0.000271793 -0.000284964 0.000037993 8 1 0.000065429 0.000276807 0.000322417 9 6 0.000815556 -0.000172885 -0.000247406 10 1 0.000078168 -0.000063897 0.000081584 11 6 -0.001214962 0.001080942 -0.001405802 12 1 -0.000148144 0.000084837 0.000140714 13 6 0.003935542 -0.000706858 0.000191164 14 1 0.000392975 -0.000102089 0.000072303 15 1 0.000787540 -0.000664591 -0.000096157 16 1 0.000415333 0.000013812 -0.000059186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032787 RMS 0.000945065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000144663 Magnitude of corrector gradient = 0.0061950556 Magnitude of analytic gradient = 0.0065476047 Magnitude of difference = 0.0021583031 Angle between gradients (degrees)= 19.2461 Pt 25 Step number 6 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 -1.492194 0.007830 -0.312312 2 1 0 -1.912009 -0.120655 -1.295002 3 6 0 -1.594395 1.170212 0.296003 4 1 0 -1.173107 1.338055 1.268664 5 6 0 -0.741537 -1.175172 0.245971 6 1 0 -1.210528 -2.099318 -0.071138 7 1 0 -2.097097 2.004675 -0.154777 8 1 0 -0.753360 -1.151654 1.329933 9 6 0 1.492182 0.007528 0.312112 10 1 0 1.914659 -0.120988 1.293869 11 6 0 0.741340 -1.175702 -0.245786 12 1 0 0.751362 -1.152189 -1.329292 13 6 0 1.593980 1.170142 -0.295781 14 1 0 2.097619 2.004484 0.154862 15 1 0 1.217053 -2.100024 0.068980 16 1 0 1.172240 1.338067 -1.268192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076305 0.000000 3 C 1.315912 2.073285 0.000000 4 H 2.090646 3.040756 1.073184 0.000000 5 C 1.508198 2.203772 2.496136 2.747446 0.000000 6 H 2.139527 2.430027 3.312397 3.689445 1.083770 7 H 2.092395 2.418967 1.073425 1.823273 3.479881 8 H 2.141786 3.048887 2.677202 2.525587 1.084281 9 C 3.049001 3.766665 3.298340 3.128747 2.528369 10 H 3.768696 4.620135 3.869935 3.415222 3.043809 11 C 2.528606 3.042078 3.354475 3.503946 1.562290 12 H 2.722763 2.856359 3.679362 4.080965 2.170422 13 C 3.297834 3.867371 3.242829 3.183151 3.353898 14 H 4.134204 4.763973 3.787730 3.518853 4.263722 15 H 3.453759 3.945805 4.318590 4.355742 2.173189 16 H 3.127690 3.411918 3.182632 3.454893 3.503085 6 7 8 9 10 6 H 0.000000 7 H 4.199496 0.000000 8 H 1.752161 3.737968 0.000000 9 C 3.448234 4.133946 2.724356 0.000000 10 H 3.942566 4.765628 2.860402 1.076499 0.000000 11 C 2.166415 4.263779 2.172003 1.508326 2.204459 12 H 2.515754 4.411236 3.055432 2.141954 3.049199 13 C 4.313362 3.786869 3.680174 1.315891 2.072882 14 H 5.275993 4.206129 4.412492 2.092634 2.418356 15 H 2.431621 5.280361 2.524269 2.139295 2.429731 16 H 4.350418 3.517475 4.081286 2.090468 3.040425 11 12 13 14 15 11 C 0.000000 12 H 1.083807 0.000000 13 C 2.496493 2.677941 0.000000 14 H 3.480459 3.738945 1.073713 0.000000 15 H 1.086163 1.752262 3.311964 4.198781 0.000000 16 H 2.747730 2.526311 1.073148 1.823601 3.689242 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): 4.7969340 3.0282405 2.1041628 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 224.3768691504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687713468 A.U. after 9 cycles Convg = 0.6827D-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 Calling FoFJK, ICntrl= 2147 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 -0.000683245 -0.000629743 0.000090563 2 1 -0.000068261 -0.000061282 -0.000056082 3 6 -0.003789671 -0.000464047 0.000080883 4 1 -0.000444545 -0.000003211 0.000023927 5 6 0.000810668 0.001037051 0.001348111 6 1 -0.000690081 -0.000536257 0.000140256 7 1 -0.000528753 0.000024470 -0.000131650 8 1 0.000182453 0.000091012 -0.000121641 9 6 0.001005404 -0.000500625 -0.000133452 10 1 -0.000124868 -0.000133399 -0.000021953 11 6 0.000514678 0.000676811 -0.000604438 12 1 -0.000095577 0.000265149 -0.000255390 13 6 0.003889447 -0.000315084 -0.000066847 14 1 0.000418617 -0.000133321 0.000034930 15 1 -0.000790617 0.000619974 -0.000302888 16 1 0.000394350 0.000062505 -0.000024329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889447 RMS 0.000908127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118381 Magnitude of corrector gradient = 0.0061480256 Magnitude of analytic gradient = 0.0062916879 Magnitude of difference = 0.0019169352 Angle between gradients (degrees)= 17.6799 Pt 25 Step number 7 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 -1.491905 0.007550 -0.312297 2 1 0 -1.913449 -0.120677 -1.294457 3 6 0 -1.594182 1.170208 0.295936 4 1 0 -1.173223 1.337805 1.268663 5 6 0 -0.741448 -1.175572 0.245838 6 1 0 -1.216411 -2.099923 -0.069311 7 1 0 -2.097974 2.004653 -0.154757 8 1 0 -0.751847 -1.152129 1.329392 9 6 0 1.492318 0.007614 0.312213 10 1 0 1.913020 -0.120907 1.294517 11 6 0 0.741764 -1.175265 -0.245899 12 1 0 0.752932 -1.151814 -1.329791 13 6 0 1.594040 1.170300 -0.295927 14 1 0 2.097510 2.004677 0.154690 15 1 0 1.211149 -2.099390 0.070937 16 1 0 1.172404 1.338209 -1.268377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076466 0.000000 3 C 1.316124 2.073081 0.000000 4 H 2.090591 3.040508 1.073076 0.000000 5 C 1.508137 2.204291 2.496467 2.747666 0.000000 6 H 2.139248 2.429868 3.312079 3.689176 1.085971 7 H 2.092979 2.418676 1.073886 1.823726 3.480585 8 H 2.141888 3.049229 2.677836 2.526068 1.083857 9 C 3.048868 3.767903 3.298237 3.128788 2.528644 10 H 3.767210 4.620028 3.868412 3.413709 3.042736 11 C 2.528386 3.043318 3.354321 3.503797 1.562601 12 H 2.723731 2.859035 3.680179 4.081696 2.171714 13 C 3.297774 3.868613 3.242694 3.183355 3.354270 14 H 4.134065 4.764971 3.787463 3.518998 4.264032 15 H 3.448560 3.942425 4.314021 4.351332 2.167178 16 H 3.127825 3.413433 3.182656 3.455220 3.503538 6 7 8 9 10 6 H 0.000000 7 H 4.199047 0.000000 8 H 1.752285 3.738988 0.000000 9 C 3.453185 4.134782 2.723221 0.000000 10 H 3.945868 4.765132 2.857648 1.076304 0.000000 11 C 2.172700 4.264305 2.170933 1.507986 2.203723 12 H 2.523100 4.412670 3.055423 2.141761 3.048863 13 C 4.317911 3.787750 3.679473 1.316062 2.073277 14 H 5.280151 4.206881 4.411823 2.092685 2.418957 15 H 2.431608 5.276780 2.516816 2.139331 2.429849 16 H 4.354877 3.518476 4.080800 2.090716 3.040717 11 12 13 14 15 11 C 0.000000 12 H 1.084203 0.000000 13 C 2.496108 2.677416 0.000000 14 H 3.480021 3.738316 1.073649 0.000000 15 H 1.083843 1.752113 3.312412 4.199526 0.000000 16 H 2.747447 2.525855 1.073141 1.823491 3.689492 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): 4.7966910 3.0282505 2.1041484 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 224.3722172949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687714285 A.U. after 9 cycles Convg = 0.5606D-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 Calling FoFJK, ICntrl= 2147 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 -0.001031405 -0.000176764 0.000257470 2 1 0.000094191 -0.000131515 0.000011592 3 6 -0.003989200 -0.000511544 -0.000161629 4 1 -0.000369823 0.000072300 0.000067799 5 6 -0.000259211 0.000621500 0.000660788 6 1 0.000654602 0.000533337 0.000295525 7 1 -0.000331997 -0.000230722 0.000005550 8 1 0.000116029 0.000255968 0.000209509 9 6 0.000793739 -0.000357251 -0.000164516 10 1 0.000048226 -0.000078095 0.000061553 11 6 -0.000941623 0.001012981 -0.001276536 12 1 -0.000131191 0.000111488 0.000063793 13 6 0.003913037 -0.000537619 0.000065916 14 1 0.000417129 -0.000094899 0.000071155 15 1 0.000597034 -0.000508283 -0.000129202 16 1 0.000420463 0.000019119 -0.000038766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989200 RMS 0.000918433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094472 Magnitude of corrector gradient = 0.0061405166 Magnitude of analytic gradient = 0.0063630892 Magnitude of difference = 0.0016841033 Angle between gradients (degrees)= 15.3471 Pt 25 Step number 8 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 -1.492161 0.007791 -0.312296 2 1 0 -1.912210 -0.120588 -1.294925 3 6 0 -1.594347 1.170213 0.296004 4 1 0 -1.172971 1.337974 1.268691 5 6 0 -0.741639 -1.175214 0.245963 6 1 0 -1.211127 -2.099332 -0.071079 7 1 0 -2.097175 2.004740 -0.154754 8 1 0 -0.753022 -1.151839 1.329777 9 6 0 1.492148 0.007502 0.312158 10 1 0 1.914276 -0.120947 1.294033 11 6 0 0.741473 -1.175658 -0.245798 12 1 0 0.751787 -1.152193 -1.329395 13 6 0 1.594011 1.170199 -0.295851 14 1 0 2.097546 2.004605 0.154804 15 1 0 1.216227 -2.099948 0.069337 16 1 0 1.172288 1.338044 -1.268275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076328 0.000000 3 C 1.315939 2.073223 0.000000 4 H 2.090643 3.040724 1.073230 0.000000 5 C 1.508124 2.203817 2.496125 2.747386 0.000000 6 H 2.139424 2.429969 3.312330 3.689378 1.083942 7 H 2.092527 2.418929 1.073524 1.823438 3.479965 8 H 2.141838 3.048976 2.677394 2.525718 1.084126 9 C 3.048941 3.766799 3.298273 3.128573 2.528438 10 H 3.768379 4.620032 3.869572 3.414702 3.043651 11 C 2.528655 3.042347 3.354506 3.503872 1.562514 12 H 2.723115 2.856970 3.679651 4.081136 2.170853 13 C 3.297866 3.867540 3.242826 3.183101 3.354070 14 H 4.134180 4.764064 3.787641 3.518725 4.263863 15 H 3.453052 3.945402 4.317945 4.354999 2.172457 16 H 3.127740 3.412103 3.182672 3.454915 3.503212 6 7 8 9 10 6 H 0.000000 7 H 4.199464 0.000000 8 H 1.752142 3.738257 0.000000 9 C 3.448669 4.134030 2.724042 0.000000 10 H 3.942801 4.765424 2.859806 1.076461 0.000000 11 C 2.167106 4.263935 2.171755 1.508209 2.204305 12 H 2.516637 4.411643 3.055429 2.141897 3.049134 13 C 4.313833 3.786981 3.680094 1.316023 2.073007 14 H 5.276423 4.206128 4.412418 2.092770 2.418554 15 H 2.431411 5.279897 2.523006 2.139261 2.429731 16 H 4.350804 3.517641 4.081201 2.090555 3.040497 11 12 13 14 15 11 C 0.000000 12 H 1.083900 0.000000 13 C 2.496472 2.677883 0.000000 14 H 3.480444 3.738889 1.073719 0.000000 15 H 1.085823 1.752254 3.312090 4.198974 0.000000 16 H 2.747682 2.526230 1.073140 1.823612 3.689298 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): 4.7967874 3.0282236 2.1041445 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 224.3746053216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687714889 A.U. after 9 cycles Convg = 0.3928D-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 Calling FoFJK, ICntrl= 2147 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 -0.000753636 -0.000549598 0.000108881 2 1 -0.000046317 -0.000079566 -0.000045168 3 6 -0.003796359 -0.000442201 0.000083069 4 1 -0.000461714 0.000006857 -0.000007607 5 6 0.000826132 0.001006090 0.001163117 6 1 -0.000571190 -0.000456370 0.000157254 7 1 -0.000487298 -0.000033143 -0.000100305 8 1 0.000141587 0.000118517 -0.000014451 9 6 0.001016347 -0.000333111 -0.000198041 10 1 -0.000095896 -0.000125161 -0.000003729 11 6 0.000249545 0.000735393 -0.000715617 12 1 -0.000115123 0.000242861 -0.000182691 13 6 0.003871443 -0.000463198 0.000025867 14 1 0.000413943 -0.000141606 0.000037217 15 1 -0.000594726 0.000455807 -0.000274144 16 1 0.000403263 0.000058431 -0.000033653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871443 RMS 0.000892549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070724 Magnitude of corrector gradient = 0.0060990029 Magnitude of analytic gradient = 0.0061837587 Magnitude of difference = 0.0014540677 Angle between gradients (degrees)= 13.5747 Pt 25 Step number 9 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 -1.491947 0.007603 -0.312312 2 1 0 -1.913198 -0.120634 -1.294575 3 6 0 -1.594221 1.170198 0.295965 4 1 0 -1.173261 1.337781 1.268678 5 6 0 -0.741398 -1.175540 0.245821 6 1 0 -1.215799 -2.099868 -0.069561 7 1 0 -2.097638 2.004726 -0.154767 8 1 0 -0.752249 -1.152098 1.329497 9 6 0 1.492344 0.007649 0.312181 10 1 0 1.913275 -0.120842 1.294430 11 6 0 0.741672 -1.175320 -0.245859 12 1 0 0.752673 -1.151952 -1.329664 13 6 0 1.594014 1.170244 -0.295900 14 1 0 2.097316 2.004705 0.154728 15 1 0 1.211947 -2.099441 0.070777 16 1 0 1.172311 1.338129 -1.268347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076446 0.000000 3 C 1.316088 2.073116 0.000000 4 H 2.090565 3.040517 1.073062 0.000000 5 C 1.508198 2.204259 2.496459 2.747639 0.000000 6 H 2.139303 2.429895 3.312120 3.689190 1.085774 7 H 2.092888 2.418746 1.073790 1.823591 3.480509 8 H 2.141867 3.049176 2.677716 2.525954 1.083984 9 C 3.048931 3.767736 3.298282 3.128831 2.528625 10 H 3.767446 4.620047 3.868623 3.413934 3.042903 11 C 2.528393 3.043107 3.354314 3.503778 1.562449 12 H 2.723581 2.858622 3.680077 4.081590 2.171396 13 C 3.297750 3.868366 3.242707 3.183360 3.354149 14 H 4.133927 4.764637 3.787321 3.518856 4.263866 15 H 3.449265 3.942891 4.314606 4.351859 2.167900 16 H 3.127710 3.413070 3.182605 3.455171 3.503358 6 7 8 9 10 6 H 0.000000 7 H 4.199117 0.000000 8 H 1.752287 3.738802 0.000000 9 C 3.452737 4.134528 2.723627 0.000000 10 H 3.945646 4.765042 2.858275 1.076339 0.000000 11 C 2.171995 4.264113 2.171195 1.508089 2.203876 12 H 2.522159 4.412400 3.055476 2.141832 3.048944 13 C 4.317396 3.787423 3.679693 1.315951 2.073157 14 H 5.279636 4.206355 4.411973 2.092610 2.418831 15 H 2.431799 5.277159 2.517916 2.139329 2.429824 16 H 4.354306 3.518093 4.080926 2.090614 3.040633 11 12 13 14 15 11 C 0.000000 12 H 1.084113 0.000000 13 C 2.496129 2.677521 0.000000 14 H 3.480057 3.738445 1.073640 0.000000 15 H 1.084167 1.752114 3.312290 4.199398 0.000000 16 H 2.747427 2.525938 1.073160 1.823485 3.689405 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): 4.7967484 3.0282813 2.1041677 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 224.3738325338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687715431 A.U. after 9 cycles Convg = 0.2393D-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 Calling FoFJK, ICntrl= 2147 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 -0.000966695 -0.000251982 0.000228107 2 1 0.000073859 -0.000119768 0.000002390 3 6 -0.003944403 -0.000514831 -0.000137775 4 1 -0.000370566 0.000063316 0.000083415 5 6 -0.000239829 0.000654435 0.000805442 6 1 0.000527406 0.000438201 0.000280935 7 1 -0.000383605 -0.000183320 -0.000022145 8 1 0.000151924 0.000234246 0.000119756 9 6 0.000787414 -0.000488520 -0.000106322 10 1 0.000021613 -0.000089694 0.000044304 11 6 -0.000697539 0.000951111 -0.001151468 12 1 -0.000118757 0.000137119 -0.000005029 13 6 0.003893868 -0.000408725 -0.000021942 14 1 0.000434723 -0.000093992 0.000068408 15 1 0.000407020 -0.000351723 -0.000160746 16 1 0.000423567 0.000024127 -0.000027329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944403 RMS 0.000897639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052945 Magnitude of corrector gradient = 0.0060926584 Magnitude of analytic gradient = 0.0062190259 Magnitude of difference = 0.0012653904 Angle between gradients (degrees)= 11.7399 Pt 25 Step number 10 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 -1.492128 0.007753 -0.312291 2 1 0 -1.912373 -0.120545 -1.294866 3 6 0 -1.594309 1.170216 0.296007 4 1 0 -1.172904 1.337911 1.268709 5 6 0 -0.741694 -1.175252 0.245947 6 1 0 -1.211720 -2.099369 -0.070986 7 1 0 -2.097245 2.004793 -0.154736 8 1 0 -0.752786 -1.151978 1.329661 9 6 0 1.492137 0.007487 0.312188 10 1 0 1.914006 -0.120913 1.294149 11 6 0 0.741571 -1.175613 -0.245804 12 1 0 0.752098 -1.152192 -1.329468 13 6 0 1.594026 1.170238 -0.295899 14 1 0 2.097488 2.004694 0.154763 15 1 0 1.215524 -2.099877 0.069635 16 1 0 1.172307 1.338029 -1.268328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076346 0.000000 3 C 1.315974 2.073188 0.000000 4 H 2.090642 3.040695 1.073244 0.000000 5 C 1.508072 2.203860 2.496133 2.747357 0.000000 6 H 2.139350 2.429926 3.312287 3.689333 1.084142 7 H 2.092644 2.418912 1.073607 1.823550 3.480050 8 H 2.141870 3.049039 2.677534 2.525818 1.084021 9 C 3.048903 3.766922 3.298234 3.128482 2.528490 10 H 3.768150 4.619976 3.869312 3.414356 3.043534 11 C 2.528673 3.042551 3.354521 3.503821 1.562656 12 H 2.723357 2.857429 3.679861 4.081270 2.171147 13 C 3.297876 3.867672 3.242812 3.183082 3.354177 14 H 4.134158 4.764142 3.787568 3.518656 4.263957 15 H 3.452440 3.945041 4.317396 4.354394 2.171800 16 H 3.127755 3.412241 3.182682 3.454934 3.503285 6 7 8 9 10 6 H 0.000000 7 H 4.199442 0.000000 8 H 1.752137 3.738476 0.000000 9 C 3.449132 4.134116 2.723837 0.000000 10 H 3.943101 4.765294 2.859394 1.076433 0.000000 11 C 2.167771 4.264053 2.171577 1.508122 2.204189 12 H 2.517440 4.411950 3.055428 2.141857 3.049087 13 C 4.314293 3.787069 3.680035 1.316108 2.073092 14 H 5.276851 4.206136 4.412372 2.092861 2.418692 15 H 2.431314 5.279497 2.521987 2.139236 2.429735 16 H 4.351197 3.517759 4.081135 2.090614 3.040546 11 12 13 14 15 11 C 0.000000 12 H 1.083969 0.000000 13 C 2.496439 2.677833 0.000000 14 H 3.480420 3.738843 1.073726 0.000000 15 H 1.085539 1.752244 3.312179 4.199120 0.000000 16 H 2.747633 2.526166 1.073136 1.823621 3.689337 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): 4.7966876 3.0282177 2.1041340 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 224.3729828215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687715703 A.U. after 8 cycles Convg = 0.9640D-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 Calling FoFJK, ICntrl= 2147 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 -0.000809377 -0.000468004 0.000132102 2 1 -0.000027565 -0.000093016 -0.000036603 3 6 -0.003811490 -0.000441024 0.000060519 4 1 -0.000466101 0.000016456 -0.000018443 5 6 0.000786812 0.000960347 0.001030230 6 1 -0.000443212 -0.000360502 0.000175005 7 1 -0.000453615 -0.000081334 -0.000074989 8 1 0.000116687 0.000142024 0.000059511 9 6 0.001016273 -0.000222823 -0.000236224 10 1 -0.000073236 -0.000119421 0.000009705 11 6 0.000038832 0.000775437 -0.000806875 12 1 -0.000127042 0.000224693 -0.000127981 13 6 0.003862858 -0.000556708 0.000087495 14 1 0.000409366 -0.000149281 0.000037695 15 1 -0.000428801 0.000318111 -0.000251511 16 1 0.000409612 0.000055045 -0.000039637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862858 RMS 0.000883965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038924 Magnitude of corrector gradient = 0.0060664428 Magnitude of analytic gradient = 0.0061242923 Magnitude of difference = 0.0011048161 Angle between gradients (degrees)= 10.3852 Pt 25 Step number 11 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 -1.491983 0.007644 -0.312318 2 1 0 -1.913022 -0.120600 -1.294654 3 6 0 -1.594242 1.170188 0.295982 4 1 0 -1.173251 1.337770 1.268684 5 6 0 -0.741380 -1.175509 0.245814 6 1 0 -1.215263 -2.099813 -0.069779 7 1 0 -2.097389 2.004774 -0.154779 8 1 0 -0.752516 -1.152079 1.329565 9 6 0 1.492353 0.007666 0.312163 10 1 0 1.913445 -0.120804 1.294372 11 6 0 0.741610 -1.175364 -0.245831 12 1 0 0.752511 -1.152049 -1.329581 13 6 0 1.593996 1.170208 -0.295885 14 1 0 2.097174 2.004727 0.154757 15 1 0 1.212556 -2.099490 0.070648 16 1 0 1.172255 1.338076 -1.268327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076432 0.000000 3 C 1.316052 2.073132 0.000000 4 H 2.090548 3.040528 1.073064 0.000000 5 C 1.508233 2.204228 2.496435 2.747608 0.000000 6 H 2.139339 2.429911 3.312146 3.689204 1.085588 7 H 2.092812 2.418785 1.073721 1.823506 3.480436 8 H 2.141856 3.049139 2.677633 2.525881 1.084061 9 C 3.048973 3.767611 3.298301 3.128826 2.528610 10 H 3.767611 4.620055 3.868762 3.414058 3.043021 11 C 2.528412 3.042964 3.354309 3.503755 1.562362 12 H 2.723503 2.858352 3.680013 4.081513 2.171205 13 C 3.297740 3.868191 3.242710 3.183332 3.354073 14 H 4.133830 4.764398 3.787210 3.518714 4.263753 15 H 3.449813 3.943260 4.315054 4.352255 2.168477 16 H 3.127646 3.412824 3.182571 3.455115 3.503246 6 7 8 9 10 6 H 0.000000 7 H 4.199167 0.000000 8 H 1.752283 3.738674 0.000000 9 C 3.452323 4.134335 2.723886 0.000000 10 H 3.945402 4.764967 2.858691 1.076364 0.000000 11 C 2.171394 4.263976 2.171366 1.508156 2.203979 12 H 2.521407 4.412213 3.055514 2.141875 3.048995 13 C 4.316954 3.787180 3.679840 1.315886 2.073084 14 H 5.279196 4.205969 4.412067 2.092567 2.418752 15 H 2.431877 5.277456 2.518724 2.139328 2.429804 16 H 4.353830 3.517819 4.081012 2.090550 3.040579 11 12 13 14 15 11 C 0.000000 12 H 1.084056 0.000000 13 C 2.496152 2.677593 0.000000 14 H 3.480087 3.738532 1.073634 0.000000 15 H 1.084416 1.752122 3.312215 4.199313 0.000000 16 H 2.747423 2.525997 1.073168 1.823477 3.689355 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): 4.7967880 3.0283080 2.1041836 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 224.3750504782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687715905 A.U. after 8 cycles Convg = 0.8149D-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 Calling FoFJK, ICntrl= 2147 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 -0.000919350 -0.000319462 0.000199853 2 1 0.000058109 -0.000111647 -0.000003829 3 6 -0.003908902 -0.000502421 -0.000106283 4 1 -0.000376333 0.000055291 0.000086488 5 6 -0.000189569 0.000688966 0.000899481 6 1 0.000411213 0.000348184 0.000268311 7 1 -0.000420193 -0.000148587 -0.000041626 8 1 0.000172321 0.000217199 0.000063628 9 6 0.000789865 -0.000563273 -0.000074206 10 1 0.000002321 -0.000096977 0.000032416 11 6 -0.000517957 0.000907958 -0.001063774 12 1 -0.000113313 0.000155459 -0.000049468 13 6 0.003879494 -0.000334211 -0.000071314 14 1 0.000447358 -0.000093333 0.000066843 15 1 0.000260712 -0.000230865 -0.000183697 16 1 0.000424225 0.000027721 -0.000022825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908902 RMS 0.000885055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029017 Magnitude of corrector gradient = 0.0060650895 Magnitude of analytic gradient = 0.0061318392 Magnitude of difference = 0.0009834260 Angle between gradients (degrees)= 9.2282 Pt 25 Step number 12 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 = 0.31543 NET REACTION COORDINATE UP TO THIS POINT = 7.58173 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 12 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 -1.498617 0.005346 -0.311132 2 1 0 -1.910552 -0.129357 -1.296528 3 6 0 -1.621591 1.167148 0.295866 4 1 0 -1.208130 1.341360 1.271359 5 6 0 -0.739765 -1.169277 0.252572 6 1 0 -1.208212 -2.097601 -0.052876 7 1 0 -2.133851 1.994219 -0.158819 8 1 0 -0.741401 -1.136421 1.335969 9 6 0 1.498386 0.004596 0.311069 10 1 0 1.912493 -0.130409 1.295545 11 6 0 0.739655 -1.170078 -0.252352 12 1 0 0.741246 -1.136603 -1.336033 13 6 0 1.621148 1.166987 -0.295731 14 1 0 2.134251 1.993704 0.158885 15 1 0 1.213152 -2.098577 0.050804 16 1 0 1.207312 1.341523 -1.270712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076495 0.000000 3 C 1.316568 2.073678 0.000000 4 H 2.091314 3.041455 1.073725 0.000000 5 C 1.507766 2.202700 2.497673 2.749652 0.000000 6 H 2.138555 2.431858 3.309243 3.685112 1.083756 7 H 2.093403 2.419467 1.073869 1.824443 3.481440 8 H 2.142417 3.051414 2.676374 2.522183 1.083896 9 C 3.060908 3.771361 3.329566 3.167699 2.527987 10 H 3.772997 4.618930 3.895223 3.450358 3.033399 11 C 2.528822 3.032656 3.367291 3.524611 1.563213 12 H 2.715042 2.836923 3.681489 4.091315 2.172126 13 C 3.329051 3.892943 3.296262 3.238980 3.366404 14 H 4.167998 4.794376 3.848156 3.582549 4.274716 15 H 3.451258 3.930732 4.331372 4.380128 2.172141 16 H 3.166735 3.447496 3.238404 3.506634 3.523580 6 7 8 9 10 6 H 0.000000 7 H 4.196549 0.000000 8 H 1.752332 3.738210 0.000000 9 C 3.446354 4.168037 2.714587 0.000000 10 H 3.927707 4.796052 2.838458 1.076524 0.000000 11 C 2.166628 4.275343 2.171963 1.507639 2.202827 12 H 2.523964 4.410676 3.055787 2.142088 3.051139 13 C 4.326868 3.847477 3.681001 1.316977 2.073711 14 H 5.287313 4.279910 4.410508 2.093809 2.419304 15 H 2.423583 5.291252 2.529362 2.138325 2.431490 16 H 4.375551 3.581297 4.090534 2.091441 3.041305 11 12 13 14 15 11 C 0.000000 12 H 1.084199 0.000000 13 C 2.498156 2.676375 0.000000 14 H 3.481886 3.738190 1.073970 0.000000 15 H 1.085455 1.752543 3.309147 4.196054 0.000000 16 H 2.750254 2.522417 1.073457 1.824364 3.685203 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): 4.8221607 2.9743620 2.0843675 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 223.9468603629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688298672 A.U. after 10 cycles Convg = 0.2692D-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 Calling FoFJK, ICntrl= 2147 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 -0.000886829 0.000357479 0.000475928 2 1 -0.000024326 -0.000058445 0.000041563 3 6 -0.003137839 -0.000978022 -0.000173452 4 1 -0.000578981 -0.000035996 -0.000228680 5 6 0.001612852 0.000893580 0.000577249 6 1 -0.000787676 -0.000564650 0.000171383 7 1 -0.000239726 -0.000247656 -0.000004473 8 1 -0.000000182 0.000130582 0.000112829 9 6 0.001317532 0.000988079 -0.000759215 10 1 -0.000080781 -0.000065443 -0.000013937 11 6 -0.000592732 0.000853585 -0.000699858 12 1 -0.000099525 0.000192862 0.000048438 13 6 0.003189828 -0.001432246 0.000593686 14 1 0.000189534 -0.000304160 -0.000015143 15 1 -0.000352863 0.000262891 -0.000190556 16 1 0.000471713 0.000007558 0.000064239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189828 RMS 0.000857577 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 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 -1.498654 0.005615 -0.310943 2 1 0 -1.911543 -0.129168 -1.295963 3 6 0 -1.621168 1.166477 0.295610 4 1 0 -1.209895 1.340719 1.271121 5 6 0 -0.738463 -1.169698 0.252154 6 1 0 -1.214357 -2.098236 -0.050367 7 1 0 -2.132785 1.993450 -0.159326 8 1 0 -0.741406 -1.135994 1.335936 9 6 0 1.499230 0.005527 0.310703 10 1 0 1.912180 -0.129759 1.295551 11 6 0 0.738598 -1.169492 -0.252224 12 1 0 0.740987 -1.136109 -1.335834 13 6 0 1.620799 1.166328 -0.295379 14 1 0 2.132490 1.993162 0.159364 15 1 0 1.210168 -2.097807 0.051632 16 1 0 1.208350 1.341106 -1.270478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076526 0.000000 3 C 1.315492 2.072708 0.000000 4 H 2.090170 3.040197 1.072906 0.000000 5 C 1.508750 2.203516 2.497753 2.750043 0.000000 6 H 2.138905 2.432037 3.308104 3.684123 1.086360 7 H 2.092032 2.417933 1.073593 1.823173 3.481228 8 H 2.142173 3.051198 2.675375 2.521466 1.084310 9 C 3.061658 3.772651 3.329402 3.169306 2.528211 10 H 3.772656 4.619178 3.894183 3.451124 3.032501 11 C 2.527770 3.032311 3.365319 3.523970 1.560804 12 H 2.714761 2.837505 3.680121 4.091068 2.170624 13 C 3.328435 3.893189 3.295393 3.239933 3.364956 14 H 4.166141 4.793377 3.846026 3.582349 4.272547 15 H 3.448704 3.928948 4.327995 4.378050 2.167662 16 H 3.167351 3.449070 3.238718 3.508224 3.523155 6 7 8 9 10 6 H 0.000000 7 H 4.194910 0.000000 8 H 1.752549 3.736999 0.000000 9 C 3.452499 4.167049 2.715626 0.000000 10 H 3.932128 4.794416 2.838249 1.076455 0.000000 11 C 2.171946 4.272899 2.171126 1.508681 2.203168 12 H 2.530116 4.408727 3.055461 2.142277 3.051003 13 C 4.330765 3.846041 3.679931 1.315133 2.072632 14 H 5.290077 4.277164 4.408539 2.091558 2.417902 15 H 2.426670 5.287553 2.526492 2.138852 2.431742 16 H 4.380326 3.580976 4.090350 2.090100 3.040284 11 12 13 14 15 11 C 0.000000 12 H 1.084127 0.000000 13 C 2.497238 2.675413 0.000000 14 H 3.480620 3.736875 1.073440 0.000000 15 H 1.084655 1.752158 3.308113 4.195034 0.000000 16 H 2.749656 2.521764 1.073070 1.823091 3.684305 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): 4.8252288 2.9752467 2.0851355 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 224.0018442534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299238 A.U. after 9 cycles Convg = 0.7881D-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 Calling FoFJK, ICntrl= 2147 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 -0.000519934 -0.000990863 -0.000067138 2 1 0.000086753 -0.000073200 0.000005603 3 6 -0.003580667 0.000028462 0.000043959 4 1 -0.000179031 0.000052598 0.000279623 5 6 -0.000990620 0.000501009 0.000942864 6 1 0.000746918 0.000703602 0.000294547 7 1 -0.000410020 -0.000064631 -0.000074593 8 1 0.000207087 0.000191462 -0.000078475 9 6 0.000265043 -0.001499621 0.000312225 10 1 0.000000387 -0.000045714 0.000013129 11 6 -0.000028437 0.000769357 -0.001016209 12 1 -0.000097282 0.000127169 -0.000022673 13 6 0.003554504 0.000406434 -0.000382358 14 1 0.000463988 0.000032137 0.000118741 15 1 0.000231411 -0.000145266 -0.000192021 16 1 0.000249899 0.000007065 -0.000177225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580667 RMS 0.000856145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000128287 Magnitude of corrector gradient = 0.0053657027 Magnitude of analytic gradient = 0.0059315448 Magnitude of difference = 0.0029958641 Angle between gradients (degrees)= 30.2279 Pt 26 Step number 2 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 -1.498273 0.005318 -0.311031 2 1 0 -1.910158 -0.129076 -1.296350 3 6 0 -1.621376 1.167008 0.295947 4 1 0 -1.208471 1.341077 1.271547 5 6 0 -0.739884 -1.169278 0.252546 6 1 0 -1.208866 -2.097408 -0.052558 7 1 0 -2.133768 1.993830 -0.158888 8 1 0 -0.741318 -1.136313 1.335826 9 6 0 1.498103 0.004648 0.311033 10 1 0 1.911677 -0.130009 1.295656 11 6 0 0.739557 -1.169883 -0.252425 12 1 0 0.741120 -1.136406 -1.335912 13 6 0 1.621145 1.166888 -0.295804 14 1 0 2.134293 1.993451 0.158971 15 1 0 1.212603 -2.098350 0.050811 16 1 0 1.207791 1.341184 -1.270979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076366 0.000000 3 C 1.316473 2.073316 0.000000 4 H 2.091122 3.041022 1.073586 0.000000 5 C 1.507464 2.202417 2.497427 2.749512 0.000000 6 H 2.138229 2.431699 3.308781 3.684621 1.083724 7 H 2.093127 2.418792 1.073804 1.824392 3.481012 8 H 2.142065 3.051076 2.676030 2.521869 1.083783 9 C 3.060268 3.770651 3.329033 3.167676 2.527867 10 H 3.771938 4.617891 3.894115 3.449637 3.032974 11 C 2.528323 3.032169 3.366864 3.524517 1.563247 12 H 2.714553 2.836468 3.681042 4.091170 2.172015 13 C 3.328701 3.892392 3.296075 3.239392 3.366425 14 H 4.167627 4.793815 3.847963 3.582944 4.274635 15 H 3.450391 3.929951 4.330600 4.379664 2.171653 16 H 3.166831 3.447305 3.238792 3.507529 3.523773 6 7 8 9 10 6 H 0.000000 7 H 4.195829 0.000000 8 H 1.752117 3.737764 0.000000 9 C 3.446523 4.167513 2.714222 0.000000 10 H 3.927610 4.794999 2.837717 1.076409 0.000000 11 C 2.167165 4.274790 2.171787 1.507448 2.202669 12 H 2.524474 4.410073 3.055455 2.141836 3.050932 13 C 4.327096 3.847330 3.680785 1.316887 2.073426 14 H 5.287399 4.279881 4.410164 2.093609 2.418821 15 H 2.423675 5.290379 2.528752 2.138183 2.431606 16 H 4.375922 3.581718 4.090531 2.091261 3.040966 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 C 2.497914 2.676086 0.000000 14 H 3.481554 3.737863 1.073940 0.000000 15 H 1.085254 1.752322 3.308902 4.195718 0.000000 16 H 2.749936 2.521993 1.073409 1.824449 3.684772 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): 4.8230372 2.9749378 2.0848141 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 223.9685206663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299001 A.U. after 9 cycles Convg = 0.7367D-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 Calling FoFJK, ICntrl= 2147 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 -0.000984832 0.000386542 0.000450511 2 1 -0.000043306 -0.000091436 -0.000058541 3 6 -0.003208372 -0.000942995 -0.000178507 4 1 -0.000526783 0.000002487 -0.000142662 5 6 0.001663963 0.000915657 0.000582945 6 1 -0.000724483 -0.000603464 0.000128455 7 1 -0.000239533 -0.000185126 -0.000008955 8 1 -0.000001207 0.000134070 0.000202562 9 6 0.001298819 0.000972917 -0.000720820 10 1 -0.000043112 -0.000104802 0.000062022 11 6 -0.000737834 0.000774381 -0.000622045 12 1 -0.000093499 0.000192302 -0.000085501 13 6 0.003231143 -0.001382382 0.000554144 14 1 0.000181887 -0.000267499 -0.000025703 15 1 -0.000234045 0.000156974 -0.000172607 16 1 0.000461194 0.000042375 0.000034703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231143 RMS 0.000862339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000119755 Magnitude of corrector gradient = 0.0053143816 Magnitude of analytic gradient = 0.0059744632 Magnitude of difference = 0.0029505806 Angle between gradients (degrees)= 29.5689 Pt 26 Step number 3 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 -1.498573 0.005674 -0.310938 2 1 0 -1.911217 -0.129067 -1.296082 3 6 0 -1.621176 1.166508 0.295681 4 1 0 -1.209734 1.340703 1.271267 5 6 0 -0.738434 -1.169649 0.252131 6 1 0 -1.214000 -2.098115 -0.050464 7 1 0 -2.132508 1.993510 -0.159293 8 1 0 -0.741531 -1.135915 1.335931 9 6 0 1.499017 0.005516 0.310731 10 1 0 1.911773 -0.129661 1.295715 11 6 0 0.738570 -1.169580 -0.252220 12 1 0 0.741198 -1.136125 -1.335851 13 6 0 1.620811 1.166271 -0.295441 14 1 0 2.132225 1.993132 0.159394 15 1 0 1.210715 -2.097851 0.051493 16 1 0 1.208476 1.340968 -1.270674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076541 0.000000 3 C 1.315506 2.072764 0.000000 4 H 2.090240 3.040327 1.073032 0.000000 5 C 1.508721 2.203451 2.497751 2.750023 0.000000 6 H 2.138868 2.432042 3.308077 3.684082 1.086175 7 H 2.091976 2.417972 1.073496 1.823232 3.481133 8 H 2.142082 3.051131 2.675266 2.521315 1.084329 9 C 3.061375 3.772222 3.329224 3.169019 2.527970 10 H 3.772282 4.618731 3.893823 3.450562 3.032201 11 C 2.527741 3.032109 3.365398 3.523978 1.560740 12 H 2.714908 2.837438 3.680330 4.091195 2.170742 13 C 3.328331 3.892866 3.295437 3.239906 3.364877 14 H 4.165801 4.792866 3.845764 3.581985 4.272291 15 H 3.449117 3.929189 4.328426 4.378364 2.168178 16 H 3.167368 3.448787 3.238956 3.508448 3.523151 6 7 8 9 10 6 H 0.000000 7 H 4.194865 0.000000 8 H 1.752469 3.736818 0.000000 9 C 3.451982 4.166655 2.715502 0.000000 10 H 3.931598 4.793863 2.837990 1.076492 0.000000 11 C 2.171499 4.272805 2.171187 1.508657 2.203166 12 H 2.529909 4.408751 3.055634 2.142163 3.050960 13 C 4.330402 3.845812 3.679959 1.315154 2.072650 14 H 5.289571 4.276624 4.408361 2.091524 2.417866 15 H 2.426857 5.287797 2.527125 2.138802 2.431736 16 H 4.380022 3.580943 4.090460 2.090141 3.040351 11 12 13 14 15 11 C 0.000000 12 H 1.084150 0.000000 13 C 2.497283 2.675294 0.000000 14 H 3.480582 3.736705 1.073368 0.000000 15 H 1.084827 1.752166 3.308026 4.194873 0.000000 16 H 2.749712 2.521624 1.073135 1.823108 3.684237 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): 4.8251424 2.9754654 2.0852667 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 224.0048017772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299367 A.U. after 9 cycles Convg = 0.7015D-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 Calling FoFJK, ICntrl= 2147 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 -0.000521196 -0.000979631 -0.000096864 2 1 0.000077336 -0.000064384 0.000018330 3 6 -0.003475935 -0.000027946 0.000129094 4 1 -0.000232680 0.000038349 0.000202226 5 6 -0.000926360 0.000518194 0.000987048 6 1 0.000644954 0.000609377 0.000274693 7 1 -0.000453835 -0.000014115 -0.000095166 8 1 0.000224206 0.000178393 -0.000092390 9 6 0.000330168 -0.001456102 0.000325144 10 1 -0.000013391 -0.000042511 -0.000006969 11 6 0.000107435 0.000757229 -0.001013569 12 1 -0.000130853 0.000127884 -0.000010711 13 6 0.003479319 0.000348130 -0.000421925 14 1 0.000497224 0.000070258 0.000134808 15 1 0.000116754 -0.000064222 -0.000195044 16 1 0.000276855 0.000001097 -0.000138705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479319 RMS 0.000835745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000107795 Magnitude of corrector gradient = 0.0053536577 Magnitude of analytic gradient = 0.0057902109 Magnitude of difference = 0.0028560263 Angle between gradients (degrees)= 29.3659 Pt 26 Step number 4 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 -1.498232 0.005312 -0.311032 2 1 0 -1.910160 -0.128992 -1.296359 3 6 0 -1.621290 1.166977 0.295952 4 1 0 -1.208717 1.340946 1.271623 5 6 0 -0.739905 -1.169311 0.252503 6 1 0 -1.209442 -2.097430 -0.052379 7 1 0 -2.133731 1.993841 -0.158883 8 1 0 -0.741267 -1.136323 1.335776 9 6 0 1.498103 0.004707 0.311028 10 1 0 1.911449 -0.129818 1.295765 11 6 0 0.739617 -1.169838 -0.252410 12 1 0 0.741110 -1.136457 -1.335851 13 6 0 1.621089 1.166854 -0.295814 14 1 0 2.134140 1.993493 0.158988 15 1 0 1.212259 -2.098239 0.051043 16 1 0 1.208045 1.341041 -1.271123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076379 0.000000 3 C 1.316449 2.073266 0.000000 4 H 2.091061 3.040933 1.073507 0.000000 5 C 1.507437 2.202437 2.497392 2.749505 0.000000 6 H 2.138182 2.431715 3.308671 3.684483 1.083893 7 H 2.093146 2.418730 1.073860 1.824356 3.481023 8 H 2.142032 3.051092 2.675979 2.521802 1.083777 9 C 3.060226 3.770653 3.328920 3.167830 2.527928 10 H 3.771734 4.617770 3.893784 3.449516 3.032923 11 C 2.528316 3.032245 3.366792 3.524588 1.563306 12 H 2.714506 2.836507 3.680967 4.091243 2.171947 13 C 3.328600 3.892303 3.295939 3.239594 3.366394 14 H 4.167482 4.793677 3.847745 3.583080 4.274600 15 H 3.450041 3.929749 4.330198 4.379375 2.171276 16 H 3.166999 3.447439 3.239006 3.508033 3.523891 6 7 8 9 10 6 H 0.000000 7 H 4.195731 0.000000 8 H 1.752111 3.737766 0.000000 9 C 3.447005 4.167456 2.714191 0.000000 10 H 3.927970 4.794728 2.837526 1.076410 0.000000 11 C 2.167781 4.274780 2.171745 1.507421 2.202652 12 H 2.524960 4.410071 3.055329 2.141846 3.050970 13 C 4.327438 3.847250 3.680684 1.316802 2.073352 14 H 5.287710 4.279692 4.410050 2.093545 2.418740 15 H 2.423909 5.290070 2.528257 2.138148 2.431641 16 H 4.376375 3.581995 4.090607 2.091201 3.040907 11 12 13 14 15 11 C 0.000000 12 H 1.083956 0.000000 13 C 2.497800 2.676057 0.000000 14 H 3.481466 3.737869 1.073964 0.000000 15 H 1.085082 1.752279 3.308818 4.195686 0.000000 16 H 2.749856 2.521946 1.073393 1.824435 3.684668 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): 4.8231635 2.9750300 2.0848875 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 223.9713983873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299186 A.U. after 9 cycles Convg = 0.6441D-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 Calling FoFJK, ICntrl= 2147 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 -0.000994462 0.000388662 0.000426443 2 1 -0.000029622 -0.000096081 -0.000054368 3 6 -0.003284981 -0.000897638 -0.000217388 4 1 -0.000486022 0.000015658 -0.000097076 5 6 0.001586957 0.000880265 0.000585787 6 1 -0.000605465 -0.000523962 0.000130126 7 1 -0.000215228 -0.000214359 0.000004539 8 1 -0.000003872 0.000145074 0.000212882 9 6 0.001254239 0.000885016 -0.000654788 10 1 -0.000039578 -0.000109924 0.000059193 11 6 -0.000869131 0.000778676 -0.000620308 12 1 -0.000072079 0.000188720 -0.000117400 13 6 0.003282934 -0.001275264 0.000511355 14 1 0.000171590 -0.000278191 -0.000032878 15 1 -0.000140616 0.000067568 -0.000164673 16 1 0.000445337 0.000045782 0.000028555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284981 RMS 0.000857656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098089 Magnitude of corrector gradient = 0.0052881182 Magnitude of analytic gradient = 0.0059420128 Magnitude of difference = 0.0027575100 Angle between gradients (degrees)= 27.6489 Pt 26 Step number 5 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 -1.498547 0.005699 -0.310948 2 1 0 -1.911009 -0.128988 -1.296165 3 6 0 -1.621184 1.166530 0.295719 4 1 0 -1.209555 1.340689 1.271326 5 6 0 -0.738474 -1.169641 0.252141 6 1 0 -1.213503 -2.098042 -0.050707 7 1 0 -2.132211 1.993605 -0.159297 8 1 0 -0.741638 -1.135970 1.335930 9 6 0 1.498911 0.005497 0.310769 10 1 0 1.911595 -0.129586 1.295805 11 6 0 0.738556 -1.169650 -0.252214 12 1 0 0.741339 -1.136176 -1.335872 13 6 0 1.620843 1.166292 -0.295489 14 1 0 2.131993 1.993235 0.159414 15 1 0 1.211060 -2.097922 0.051424 16 1 0 1.208494 1.340888 -1.270782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076531 0.000000 3 C 1.315528 2.072790 0.000000 4 H 2.090288 3.040394 1.073117 0.000000 5 C 1.508709 2.203417 2.497754 2.749984 0.000000 6 H 2.138855 2.432047 3.308118 3.684108 1.085954 7 H 2.091961 2.418016 1.073424 1.823259 3.481079 8 H 2.142085 3.051125 2.675285 2.521301 1.084316 9 C 3.061256 3.771986 3.329147 3.168785 2.527900 10 H 3.772138 4.618507 3.893664 3.450201 3.032131 11 C 2.527751 3.031998 3.365464 3.523935 1.560767 12 H 2.715039 2.837421 3.680498 4.091251 2.170888 13 C 3.328334 3.892696 3.295492 3.239827 3.364946 14 H 4.165617 4.792537 3.845564 3.581635 4.272232 15 H 3.449421 3.929379 4.328734 4.378537 2.168566 16 H 3.167346 3.448548 3.239044 3.508458 3.523171 6 7 8 9 10 6 H 0.000000 7 H 4.194924 0.000000 8 H 1.752427 3.736795 0.000000 9 C 3.451482 4.166363 2.715504 0.000000 10 H 3.931177 4.793498 2.837968 1.076499 0.000000 11 C 2.170957 4.272718 2.171246 1.508662 2.203206 12 H 2.529475 4.408758 3.055773 2.142140 3.050975 13 C 4.330047 3.845570 3.680116 1.315242 2.072692 14 H 5.289144 4.276098 4.408386 2.091603 2.417917 15 H 2.426714 5.287954 2.527516 2.138805 2.431785 16 H 4.379599 3.580747 4.090573 2.090195 3.040397 11 12 13 14 15 11 C 0.000000 12 H 1.084178 0.000000 13 C 2.497384 2.675311 0.000000 14 H 3.480653 3.736712 1.073334 0.000000 15 H 1.084963 1.752194 3.308075 4.194918 0.000000 16 H 2.749749 2.521571 1.073179 1.823148 3.684243 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): 4.8248885 2.9755511 2.0852929 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 224.0037523682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299575 A.U. after 9 cycles Convg = 0.5953D-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 Calling FoFJK, ICntrl= 2147 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 -0.000522832 -0.000962778 -0.000085755 2 1 0.000066111 -0.000063889 0.000014670 3 6 -0.003384857 -0.000079414 0.000180274 4 1 -0.000274433 0.000027294 0.000152583 5 6 -0.000804140 0.000572638 0.000975361 6 1 0.000518749 0.000499604 0.000262150 7 1 -0.000490462 0.000020261 -0.000111764 8 1 0.000225016 0.000169106 -0.000089313 9 6 0.000380862 -0.001345974 0.000272453 10 1 -0.000021661 -0.000045815 -0.000008478 11 6 0.000202623 0.000760219 -0.000992983 12 1 -0.000154201 0.000132007 0.000007981 13 6 0.003405814 0.000231233 -0.000403484 14 1 0.000519621 0.000081468 0.000140766 15 1 0.000034593 0.000003396 -0.000200593 16 1 0.000299198 0.000000643 -0.000113867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405814 RMS 0.000811400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085580 Magnitude of corrector gradient = 0.0053357674 Magnitude of analytic gradient = 0.0056215444 Magnitude of difference = 0.0026075464 Angle between gradients (degrees)= 27.3743 Pt 26 Step number 6 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 -1.498219 0.005312 -0.311033 2 1 0 -1.910191 -0.128928 -1.296363 3 6 0 -1.621227 1.166953 0.295955 4 1 0 -1.208902 1.340846 1.271673 5 6 0 -0.739886 -1.169344 0.252453 6 1 0 -1.210000 -2.097482 -0.052237 7 1 0 -2.133719 1.993873 -0.158878 8 1 0 -0.741276 -1.136355 1.335747 9 6 0 1.498145 0.004765 0.311009 10 1 0 1.911345 -0.129689 1.295820 11 6 0 0.739651 -1.169802 -0.252386 12 1 0 0.741083 -1.136521 -1.335796 13 6 0 1.621022 1.166819 -0.295808 14 1 0 2.134021 1.993537 0.158998 15 1 0 1.212027 -2.098158 0.051233 16 1 0 1.208188 1.340942 -1.271200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076391 0.000000 3 C 1.316425 2.073231 0.000000 4 H 2.091008 3.040864 1.073442 0.000000 5 C 1.507448 2.202478 2.497386 2.749516 0.000000 6 H 2.138174 2.431732 3.308607 3.684405 1.084105 7 H 2.093176 2.418702 1.073926 1.824337 3.481077 8 H 2.142020 3.051110 2.675950 2.521766 1.083796 9 C 3.060251 3.770713 3.328872 3.167979 2.527992 10 H 3.771648 4.617743 3.893594 3.449493 3.032907 11 C 2.528319 3.032321 3.366727 3.524624 1.563296 12 H 2.714479 2.836556 3.680912 4.091294 2.171839 13 C 3.328512 3.892240 3.295810 3.239715 3.366323 14 H 4.167390 4.793599 3.847582 3.583181 4.274564 15 H 3.449820 3.929648 4.329915 4.379169 2.170980 16 H 3.167092 3.447527 3.239111 3.508351 3.523925 6 7 8 9 10 6 H 0.000000 7 H 4.195689 0.000000 8 H 1.752132 3.737797 0.000000 9 C 3.447526 4.167466 2.714267 0.000000 10 H 3.928391 4.794601 2.837493 1.076413 0.000000 11 C 2.168361 4.274791 2.171734 1.507426 2.202644 12 H 2.525410 4.410100 3.055246 2.141878 3.051004 13 C 4.327779 3.847186 3.680629 1.316698 2.073283 14 H 5.288056 4.279561 4.410022 2.093481 2.418686 15 H 2.424237 5.289884 2.527931 2.138137 2.431647 16 H 4.376787 3.582167 4.090670 2.091131 3.040851 11 12 13 14 15 11 C 0.000000 12 H 1.083922 0.000000 13 C 2.497698 2.676049 0.000000 14 H 3.481411 3.737907 1.074002 0.000000 15 H 1.084974 1.752251 3.308744 4.195671 0.000000 16 H 2.749790 2.521940 1.073377 1.824421 3.684596 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): 4.8232649 2.9750893 2.0849302 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 223.9731051082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299337 A.U. after 9 cycles Convg = 0.5440D-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 Calling FoFJK, ICntrl= 2147 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 -0.000987408 0.000378863 0.000404520 2 1 -0.000018795 -0.000099171 -0.000049472 3 6 -0.003355001 -0.000845078 -0.000253007 4 1 -0.000452100 0.000026253 -0.000059310 5 6 0.001461596 0.000822203 0.000602708 6 1 -0.000475821 -0.000419920 0.000139970 7 1 -0.000189928 -0.000250296 0.000021759 8 1 0.000001935 0.000155654 0.000205396 9 6 0.001196629 0.000765746 -0.000580506 10 1 -0.000035541 -0.000111896 0.000054791 11 6 -0.000942648 0.000765328 -0.000624987 12 1 -0.000053223 0.000187803 -0.000140572 13 6 0.003341249 -0.001137742 0.000462634 14 1 0.000157516 -0.000297101 -0.000043424 15 1 -0.000078268 0.000011575 -0.000162331 16 1 0.000429806 0.000047779 0.000021831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355001 RMS 0.000849061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000077580 Magnitude of corrector gradient = 0.0052635385 Magnitude of analytic gradient = 0.0058824667 Magnitude of difference = 0.0025008130 Angle between gradients (degrees)= 25.1508 Pt 26 Step number 7 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 -1.498531 0.005714 -0.310956 2 1 0 -1.910869 -0.128936 -1.296222 3 6 0 -1.621192 1.166552 0.295747 4 1 0 -1.209377 1.340684 1.271358 5 6 0 -0.738529 -1.169631 0.252158 6 1 0 -1.213007 -2.097975 -0.050957 7 1 0 -2.131955 1.993691 -0.159301 8 1 0 -0.741696 -1.136038 1.335919 9 6 0 1.498823 0.005466 0.310807 10 1 0 1.911474 -0.129549 1.295867 11 6 0 0.738565 -1.169708 -0.252213 12 1 0 0.741472 -1.136227 -1.335897 13 6 0 1.620872 1.166325 -0.295532 14 1 0 2.131795 1.993331 0.159426 15 1 0 1.211268 -2.097983 0.051400 16 1 0 1.208455 1.340843 -1.270848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076523 0.000000 3 C 1.315553 2.072816 0.000000 4 H 2.090328 3.040449 1.073186 0.000000 5 C 1.508687 2.203386 2.497749 2.749936 0.000000 6 H 2.138839 2.432038 3.308165 3.684142 1.085739 7 H 2.091955 2.418059 1.073362 1.823281 3.481026 8 H 2.142101 3.051128 2.675331 2.521318 1.084286 9 C 3.061163 3.771817 3.329090 3.168566 2.527852 10 H 3.772043 4.618358 3.893565 3.449913 3.032097 11 C 2.527778 3.031940 3.365534 3.523891 1.560832 12 H 2.715170 2.837450 3.680657 4.091293 2.171045 13 C 3.328352 3.892592 3.295541 3.239731 3.365030 14 H 4.165471 4.792292 3.845394 3.581309 4.272200 15 H 3.449616 3.929500 4.328940 4.378613 2.168835 16 H 3.167291 3.448344 3.239058 3.508379 3.523176 6 7 8 9 10 6 H 0.000000 7 H 4.194989 0.000000 8 H 1.752393 3.736804 0.000000 9 C 3.450994 4.166124 2.715476 0.000000 10 H 3.930778 4.793222 2.837946 1.076501 0.000000 11 C 2.170442 4.272658 2.171283 1.508647 2.203224 12 H 2.529036 4.408781 3.055878 2.142119 3.050981 13 C 4.329705 3.845362 3.680249 1.315346 2.072749 14 H 5.288738 4.275647 4.408406 2.091693 2.417987 15 H 2.426435 5.288036 2.527725 2.138803 2.431814 16 H 4.379164 3.580515 4.090631 2.090257 3.040446 11 12 13 14 15 11 C 0.000000 12 H 1.084205 0.000000 13 C 2.497477 2.675340 0.000000 14 H 3.480712 3.736726 1.073298 0.000000 15 H 1.085046 1.752220 3.308148 4.194984 0.000000 16 H 2.749777 2.521542 1.073213 1.823179 3.684273 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): 4.8246503 2.9756138 2.0853046 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 224.0025231559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299636 A.U. after 9 cycles Convg = 0.4965D-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 Calling FoFJK, ICntrl= 2147 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 -0.000532797 -0.000941211 -0.000070119 2 1 0.000058145 -0.000063736 0.000011836 3 6 -0.003303759 -0.000129588 0.000218793 4 1 -0.000310182 0.000018459 0.000112790 5 6 -0.000667130 0.000630558 0.000943249 6 1 0.000395172 0.000392732 0.000252078 7 1 -0.000522253 0.000049763 -0.000126586 8 1 0.000218969 0.000161658 -0.000074822 9 6 0.000437502 -0.001216663 0.000207314 10 1 -0.000027654 -0.000047778 -0.000006752 11 6 0.000250123 0.000777670 -0.000975644 12 1 -0.000173112 0.000134084 0.000026850 13 6 0.003331445 0.000095404 -0.000368781 14 1 0.000541591 0.000093982 0.000148389 15 1 -0.000016371 0.000044667 -0.000203022 16 1 0.000320311 0.000000001 -0.000095575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331445 RMS 0.000788682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067027 Magnitude of corrector gradient = 0.0053203071 Magnitude of analytic gradient = 0.0054641483 Magnitude of difference = 0.0023397688 Angle between gradients (degrees)= 25.0149 Pt 26 Step number 8 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 -1.498214 0.005314 -0.311033 2 1 0 -1.910222 -0.128877 -1.296364 3 6 0 -1.621170 1.166931 0.295955 4 1 0 -1.209053 1.340769 1.271708 5 6 0 -0.739854 -1.169372 0.252404 6 1 0 -1.210501 -2.097535 -0.052110 7 1 0 -2.133727 1.993895 -0.158871 8 1 0 -0.741314 -1.136380 1.335730 9 6 0 1.498199 0.004820 0.310984 10 1 0 1.911312 -0.129590 1.295842 11 6 0 0.739664 -1.169768 -0.252358 12 1 0 0.741040 -1.136575 -1.335741 13 6 0 1.620948 1.166783 -0.295794 14 1 0 2.133948 1.993565 0.159000 15 1 0 1.211900 -2.098094 0.051369 16 1 0 1.208280 1.340868 -1.271242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076399 0.000000 3 C 1.316399 2.073198 0.000000 4 H 2.090963 3.040805 1.073385 0.000000 5 C 1.507468 2.202515 2.497384 2.749533 0.000000 6 H 2.138175 2.431746 3.308555 3.684350 1.084309 7 H 2.093200 2.418679 1.073989 1.824323 3.481133 8 H 2.142006 3.051118 2.675914 2.521734 1.083828 9 C 3.060293 3.770779 3.328842 3.168117 2.528050 10 H 3.771619 4.617754 3.893477 3.449523 3.032917 11 C 2.528312 3.032375 3.366652 3.524638 1.563252 12 H 2.714442 2.836581 3.680843 4.091318 2.171710 13 C 3.328425 3.892176 3.295678 3.239790 3.366233 14 H 4.167334 4.793553 3.847465 3.583283 4.274532 15 H 3.449692 3.929611 4.329722 4.379043 2.170779 16 H 3.167146 3.447584 3.239159 3.508574 3.523922 6 7 8 9 10 6 H 0.000000 7 H 4.195658 0.000000 8 H 1.752157 3.737816 0.000000 9 C 3.448013 4.167502 2.714380 0.000000 10 H 3.928804 4.794551 2.837542 1.076416 0.000000 11 C 2.168870 4.274797 2.171735 1.507444 2.202646 12 H 2.525800 4.410120 3.055180 2.141909 3.051030 13 C 4.328078 3.847135 3.680586 1.316589 2.073209 14 H 5.288384 4.279497 4.410031 2.093414 2.418628 15 H 2.424610 5.289783 2.527750 2.138134 2.431645 16 H 4.377145 3.582294 4.090718 2.091056 3.040792 11 12 13 14 15 11 C 0.000000 12 H 1.083892 0.000000 13 C 2.497603 2.676040 0.000000 14 H 3.481367 3.737943 1.074046 0.000000 15 H 1.084917 1.752228 3.308666 4.195644 0.000000 16 H 2.749731 2.521943 1.073358 1.824408 3.684531 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): 4.8233803 2.9751451 2.0849683 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 223.9747420132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299308 A.U. after 9 cycles Convg = 0.4543D-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 Calling FoFJK, ICntrl= 2147 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 -0.000973369 0.000363223 0.000382403 2 1 -0.000011263 -0.000101430 -0.000046229 3 6 -0.003421113 -0.000791150 -0.000283152 4 1 -0.000422038 0.000034900 -0.000026229 5 6 0.001329929 0.000759748 0.000633060 6 1 -0.000355006 -0.000318553 0.000150398 7 1 -0.000165540 -0.000284238 0.000038203 8 1 0.000011290 0.000164322 0.000189047 9 6 0.001136689 0.000638704 -0.000504946 10 1 -0.000032270 -0.000113772 0.000050354 11 6 -0.000975602 0.000736949 -0.000630078 12 1 -0.000037017 0.000188935 -0.000161297 13 6 0.003404692 -0.000990556 0.000414199 14 1 0.000140585 -0.000318705 -0.000055536 15 1 -0.000043150 -0.000018334 -0.000163396 16 1 0.000413183 0.000049957 0.000013198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421113 RMS 0.000841570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061653 Magnitude of corrector gradient = 0.0052432485 Magnitude of analytic gradient = 0.0058305657 Magnitude of difference = 0.0022461248 Angle between gradients (degrees)= 22.6123 Pt 26 Step number 9 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 -1.498514 0.005723 -0.310964 2 1 0 -1.910771 -0.128901 -1.296261 3 6 0 -1.621194 1.166574 0.295768 4 1 0 -1.209201 1.340685 1.271373 5 6 0 -0.738585 -1.169624 0.252177 6 1 0 -1.212565 -2.097917 -0.051179 7 1 0 -2.131731 1.993762 -0.159306 8 1 0 -0.741724 -1.136102 1.335904 9 6 0 1.498743 0.005431 0.310842 10 1 0 1.911377 -0.129536 1.295915 11 6 0 0.738582 -1.169756 -0.252217 12 1 0 0.741599 -1.136268 -1.335924 13 6 0 1.620899 1.166361 -0.295570 14 1 0 2.131621 1.993414 0.159433 15 1 0 1.211368 -2.098033 0.051403 16 1 0 1.208383 1.340822 -1.270889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315580 2.072841 0.000000 4 H 2.090363 3.040498 1.073246 0.000000 5 C 1.508662 2.203357 2.497743 2.749889 0.000000 6 H 2.138822 2.432025 3.308210 3.684175 1.085547 7 H 2.091952 2.418096 1.073304 1.823298 3.480975 8 H 2.142118 3.051133 2.675382 2.521344 1.084249 9 C 3.061078 3.771685 3.329037 3.168357 2.527812 10 H 3.771964 4.618245 3.893489 3.449661 3.032073 11 C 2.527806 3.031910 3.365601 3.523848 1.560908 12 H 2.715290 2.837504 3.680801 4.091322 2.171203 13 C 3.328372 3.892529 3.295581 3.239625 3.365118 14 H 4.165341 4.792097 3.845240 3.580999 4.272176 15 H 3.449719 3.929558 4.329063 4.378615 2.169002 16 H 3.167213 3.448166 3.239025 3.508249 3.523173 6 7 8 9 10 6 H 0.000000 7 H 4.195044 0.000000 8 H 1.752363 3.736820 0.000000 9 C 3.450555 4.165915 2.715427 0.000000 10 H 3.930420 4.792994 2.837908 1.076500 0.000000 11 C 2.169994 4.272608 2.171305 1.508624 2.203229 12 H 2.528656 4.408803 3.055964 2.142098 3.050978 13 C 4.329407 3.845178 3.680358 1.315453 2.072813 14 H 5.288377 4.275250 4.408409 2.091777 2.418060 15 H 2.426103 5.288052 2.527810 2.138798 2.431831 16 H 4.378768 3.580267 4.090653 2.090323 3.040499 11 12 13 14 15 11 C 0.000000 12 H 1.084229 0.000000 13 C 2.497561 2.675370 0.000000 14 H 3.480755 3.736731 1.073257 0.000000 15 H 1.085085 1.752242 3.308228 4.195053 0.000000 16 H 2.749802 2.521525 1.073244 1.823202 3.684316 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): 4.8244297 2.9756725 2.0853136 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 224.0014253294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299490 A.U. after 8 cycles Convg = 0.9960D-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 Calling FoFJK, ICntrl= 2147 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 -0.000548440 -0.000916994 -0.000052324 2 1 0.000052736 -0.000063647 0.000009942 3 6 -0.003229789 -0.000179959 0.000249886 4 1 -0.000341716 0.000011086 0.000078885 5 6 -0.000536839 0.000687354 0.000902698 6 1 0.000284685 0.000296602 0.000243384 7 1 -0.000551126 0.000077548 -0.000140579 8 1 0.000210774 0.000155726 -0.000055503 9 6 0.000494426 -0.001085686 0.000139819 10 1 -0.000031797 -0.000048439 -0.000003956 11 6 0.000266256 0.000805105 -0.000962490 12 1 -0.000189293 0.000133988 0.000045066 13 6 0.003257003 -0.000045823 -0.000330355 14 1 0.000564285 0.000109990 0.000158044 15 1 -0.000042327 0.000064595 -0.000202790 16 1 0.000341161 -0.000001447 -0.000079728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257003 RMS 0.000769170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053670 Magnitude of corrector gradient = 0.0053102524 Magnitude of analytic gradient = 0.0053289653 Magnitude of difference = 0.0020946906 Angle between gradients (degrees)= 22.7087 Pt 26 Step number 10 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 -1.498213 0.005318 -0.311033 2 1 0 -1.910249 -0.128835 -1.296363 3 6 0 -1.621114 1.166912 0.295953 4 1 0 -1.209183 1.340707 1.271735 5 6 0 -0.739818 -1.169393 0.252358 6 1 0 -1.210934 -2.097583 -0.052000 7 1 0 -2.133757 1.993909 -0.158861 8 1 0 -0.741360 -1.136397 1.335719 9 6 0 1.498254 0.004869 0.310958 10 1 0 1.911319 -0.129509 1.295843 11 6 0 0.739666 -1.169739 -0.252328 12 1 0 0.740984 -1.136621 -1.335687 13 6 0 1.620869 1.166748 -0.295775 14 1 0 2.133915 1.993577 0.158997 15 1 0 1.211857 -2.098045 0.051461 16 1 0 1.208349 1.340808 -1.271264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076404 0.000000 3 C 1.316372 2.073169 0.000000 4 H 2.090922 3.040752 1.073332 0.000000 5 C 1.507488 2.202546 2.497379 2.749552 0.000000 6 H 2.138181 2.431759 3.308510 3.684307 1.084491 7 H 2.093219 2.418659 1.074050 1.824311 3.481185 8 H 2.141992 3.051121 2.675875 2.521705 1.083864 9 C 3.060341 3.770842 3.328817 3.168245 2.528100 10 H 3.771623 4.617783 3.893400 3.449587 3.032943 11 C 2.528302 3.032415 3.366575 3.524645 1.563196 12 H 2.714396 2.836586 3.680763 4.091327 2.171574 13 C 3.328337 3.892109 3.295542 3.239837 3.366132 14 H 4.167308 4.793534 3.847385 3.583396 4.274510 15 H 3.449640 3.929627 4.329601 4.378987 2.170666 16 H 3.167185 3.447628 3.239177 3.508747 3.523903 6 7 8 9 10 6 H 0.000000 7 H 4.195632 0.000000 8 H 1.752182 3.737827 0.000000 9 C 3.448440 4.167555 2.714497 0.000000 10 H 3.929180 4.794549 2.837626 1.076420 0.000000 11 C 2.169301 4.274806 2.171737 1.507465 2.202654 12 H 2.526120 4.410133 3.055119 2.141937 3.051051 13 C 4.328324 3.847097 3.680540 1.316481 2.073135 14 H 5.288678 4.279492 4.410058 2.093350 2.418565 15 H 2.424999 5.289750 2.527676 2.138132 2.431639 16 H 4.377450 3.582409 4.090754 2.090982 3.040730 11 12 13 14 15 11 C 0.000000 12 H 1.083866 0.000000 13 C 2.497514 2.676028 0.000000 14 H 3.481334 3.737977 1.074095 0.000000 15 H 1.084898 1.752209 3.308585 4.195608 0.000000 16 H 2.749680 2.521951 1.073336 1.824397 3.684471 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): 4.8235031 2.9752015 2.0850051 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 223.9763737158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299069 A.U. after 8 cycles Convg = 0.8257D-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 Calling FoFJK, ICntrl= 2147 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 -0.000955254 0.000344211 0.000359845 2 1 -0.000006229 -0.000103113 -0.000044046 3 6 -0.003486230 -0.000736609 -0.000309539 4 1 -0.000394307 0.000042299 0.000003601 5 6 0.001209102 0.000698985 0.000670452 6 1 -0.000249335 -0.000228203 0.000159730 7 1 -0.000140871 -0.000316626 0.000054015 8 1 0.000020794 0.000171242 0.000169867 9 6 0.001079131 0.000514154 -0.000431848 10 1 -0.000029913 -0.000115758 0.000046034 11 6 -0.000983461 0.000700208 -0.000634853 12 1 -0.000022589 0.000191529 -0.000180653 13 6 0.003472838 -0.000843108 0.000370243 14 1 0.000120436 -0.000342526 -0.000068884 15 1 -0.000029164 -0.000029336 -0.000166345 16 1 0.000395053 0.000052651 0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486230 RMS 0.000837151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050885 Magnitude of corrector gradient = 0.0052276114 Magnitude of analytic gradient = 0.0057999513 Magnitude of difference = 0.0020265671 Angle between gradients (degrees)= 20.3354 Pt 26 Step number 11 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 -1.498496 0.005728 -0.310971 2 1 0 -1.910700 -0.128880 -1.296289 3 6 0 -1.621193 1.166596 0.295785 4 1 0 -1.209029 1.340693 1.271378 5 6 0 -0.738636 -1.169620 0.252197 6 1 0 -1.212185 -2.097871 -0.051366 7 1 0 -2.131529 1.993821 -0.159313 8 1 0 -0.741739 -1.136158 1.335889 9 6 0 1.498671 0.005398 0.310875 10 1 0 1.911293 -0.129537 1.295955 11 6 0 0.738601 -1.169798 -0.252224 12 1 0 0.741718 -1.136300 -1.335953 13 6 0 1.620923 1.166399 -0.295605 14 1 0 2.131458 1.993485 0.159438 15 1 0 1.211390 -2.098073 0.051424 16 1 0 1.208290 1.340818 -1.270915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076514 0.000000 3 C 1.315607 2.072865 0.000000 4 H 2.090395 3.040543 1.073299 0.000000 5 C 1.508638 2.203334 2.497742 2.749850 0.000000 6 H 2.138808 2.432012 3.308254 3.684208 1.085380 7 H 2.091948 2.418127 1.073247 1.823310 3.480927 8 H 2.142133 3.051137 2.675431 2.521371 1.084213 9 C 3.060997 3.771580 3.328987 3.168156 2.527776 10 H 3.771892 4.618155 3.893425 3.449433 3.032050 11 C 2.527829 3.031893 3.365662 3.523804 1.560984 12 H 2.715396 2.837567 3.680930 4.091342 2.171354 13 C 3.328389 3.892490 3.295612 3.239513 3.365203 14 H 4.165217 4.791932 3.845091 3.580699 4.272152 15 H 3.449752 3.929566 4.329122 4.378564 2.169086 16 H 3.167120 3.448007 3.238962 3.508089 3.523165 6 7 8 9 10 6 H 0.000000 7 H 4.195092 0.000000 8 H 1.752339 3.736833 0.000000 9 C 3.450174 4.165723 2.715370 0.000000 10 H 3.930106 4.792793 2.837862 1.076498 0.000000 11 C 2.169615 4.272560 2.171322 1.508599 2.203227 12 H 2.528343 4.408819 3.056041 2.142077 3.050970 13 C 4.329159 3.845009 3.680450 1.315556 2.072879 14 H 5.288061 4.274887 4.408397 2.091852 2.418132 15 H 2.425753 5.288016 2.527813 2.138793 2.431843 16 H 4.378422 3.580009 4.090654 2.090390 3.040556 11 12 13 14 15 11 C 0.000000 12 H 1.084251 0.000000 13 C 2.497637 2.675397 0.000000 14 H 3.480787 3.736726 1.073211 0.000000 15 H 1.085092 1.752259 3.308312 4.195121 0.000000 16 H 2.749824 2.521513 1.073274 1.823218 3.684367 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): 4.8242201 2.9757334 2.0853233 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 224.0004771339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688299142 A.U. after 8 cycles Convg = 0.6702D-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 Calling FoFJK, ICntrl= 2147 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 -0.000567533 -0.000891276 -0.000032688 2 1 0.000049202 -0.000063463 0.000008667 3 6 -0.003160393 -0.000231847 0.000275887 4 1 -0.000370155 0.000004615 0.000048927 5 6 -0.000422125 0.000741598 0.000860171 6 1 0.000189539 0.000213507 0.000235847 7 1 -0.000578562 0.000104988 -0.000154358 8 1 0.000202939 0.000150797 -0.000035839 9 6 0.000548618 -0.000961282 0.000073845 10 1 -0.000034591 -0.000048127 -0.000000797 11 6 0.000263099 0.000839201 -0.000952438 12 1 -0.000203485 0.000132168 0.000062361 13 6 0.003182835 -0.000185616 -0.000293877 14 1 0.000588189 0.000129611 0.000169508 15 1 -0.000049557 0.000068847 -0.000200728 16 1 0.000361980 -0.000003721 -0.000064489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182835 RMS 0.000753108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045240 Magnitude of corrector gradient = 0.0053060843 Magnitude of analytic gradient = 0.0052176870 Magnitude of difference = 0.0018950348 Angle between gradients (degrees)= 20.7258 Pt 26 Step number 12 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 -1.498215 0.005323 -0.311031 2 1 0 -1.910274 -0.128799 -1.296360 3 6 0 -1.621056 1.166894 0.295948 4 1 0 -1.209300 1.340657 1.271756 5 6 0 -0.739784 -1.169409 0.252315 6 1 0 -1.211302 -2.097623 -0.051905 7 1 0 -2.133804 1.993915 -0.158848 8 1 0 -0.741401 -1.136408 1.335710 9 6 0 1.498306 0.004912 0.310931 10 1 0 1.911349 -0.129441 1.295833 11 6 0 0.739664 -1.169714 -0.252297 12 1 0 0.740922 -1.136659 -1.335635 13 6 0 1.620788 1.166714 -0.295753 14 1 0 2.133915 1.993578 0.158991 15 1 0 1.211880 -2.098007 0.051517 16 1 0 1.208409 1.340759 -1.271276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076408 0.000000 3 C 1.316344 2.073140 0.000000 4 H 2.090886 3.040704 1.073284 0.000000 5 C 1.507505 2.202569 2.497370 2.749570 0.000000 6 H 2.138187 2.431768 3.308470 3.684270 1.084647 7 H 2.093235 2.418638 1.074110 1.824303 3.481231 8 H 2.141978 3.051120 2.675836 2.521680 1.083898 9 C 3.060388 3.770899 3.328791 3.168364 2.528144 10 H 3.771645 4.617821 3.893346 3.449670 3.032981 11 C 2.528293 3.032448 3.366498 3.524651 1.563138 12 H 2.714346 2.836577 3.680675 4.091327 2.171440 13 C 3.328249 3.892038 3.295400 3.239867 3.366029 14 H 4.167308 4.793537 3.847333 3.583523 4.274499 15 H 3.449646 3.929682 4.329533 4.378985 2.170624 16 H 3.167219 3.447667 3.239181 3.508893 3.523880 6 7 8 9 10 6 H 0.000000 7 H 4.195608 0.000000 8 H 1.752203 3.737835 0.000000 9 C 3.448808 4.167618 2.714604 0.000000 10 H 3.929515 4.794580 2.837721 1.076424 0.000000 11 C 2.169663 4.274821 2.171734 1.507485 2.202663 12 H 2.526380 4.410144 3.055056 2.141961 3.051068 13 C 4.328520 3.847072 3.680486 1.316378 2.073063 14 H 5.288939 4.279538 4.410093 2.093293 2.418502 15 H 2.425388 5.289772 2.527673 2.138132 2.431632 16 H 4.377709 3.582526 4.090781 2.090910 3.040668 11 12 13 14 15 11 C 0.000000 12 H 1.083843 0.000000 13 C 2.497431 2.676013 0.000000 14 H 3.481309 3.738010 1.074149 0.000000 15 H 1.084905 1.752194 3.308505 4.195565 0.000000 16 H 2.749639 2.521961 1.073309 1.824390 3.684414 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): 4.8236281 2.9752592 2.0850414 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 223.9779909663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688298631 A.U. after 8 cycles Convg = 0.5864D-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 Calling FoFJK, ICntrl= 2147 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 -0.000934657 0.000322368 0.000336542 2 1 -0.000002951 -0.000104430 -0.000042496 3 6 -0.003552023 -0.000680515 -0.000333032 4 1 -0.000368020 0.000048901 0.000031087 5 6 0.001104691 0.000641664 0.000710072 6 1 -0.000158898 -0.000150193 0.000167712 7 1 -0.000115199 -0.000348245 0.000069597 8 1 0.000028759 0.000176890 0.000151366 9 6 0.001025440 0.000396963 -0.000362968 10 1 -0.000028300 -0.000117845 0.000041992 11 6 -0.000976200 0.000658922 -0.000639915 12 1 -0.000009482 0.000195094 -0.000198551 13 6 0.003544842 -0.000700049 0.000332512 14 1 0.000097178 -0.000368482 -0.000083338 15 1 -0.000030718 -0.000026925 -0.000170273 16 1 0.000375539 0.000055881 -0.000010307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552023 RMS 0.000836223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044722 Magnitude of corrector gradient = 0.0052160212 Magnitude of analytic gradient = 0.0057935246 Magnitude of difference = 0.0018591869 Angle between gradients (degrees)= 18.4995 Pt 26 Step number 13 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 -1.498475 0.005730 -0.310979 2 1 0 -1.910645 -0.128868 -1.296310 3 6 0 -1.621189 1.166617 0.295799 4 1 0 -1.208860 1.340705 1.271378 5 6 0 -0.738680 -1.169622 0.252217 6 1 0 -1.211861 -2.097837 -0.051523 7 1 0 -2.131340 1.993872 -0.159321 8 1 0 -0.741748 -1.136206 1.335878 9 6 0 1.498604 0.005367 0.310907 10 1 0 1.911218 -0.129544 1.295990 11 6 0 0.738621 -1.169835 -0.252233 12 1 0 0.741828 -1.136325 -1.335981 13 6 0 1.620943 1.166438 -0.295636 14 1 0 2.131302 1.993547 0.159443 15 1 0 1.211355 -2.098106 0.051457 16 1 0 1.208184 1.340824 -1.270932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076511 0.000000 3 C 1.315637 2.072891 0.000000 4 H 2.090428 3.040586 1.073347 0.000000 5 C 1.508618 2.203317 2.497746 2.749818 0.000000 6 H 2.138798 2.432001 3.308299 3.684242 1.085237 7 H 2.091944 2.418155 1.073191 1.823320 3.480885 8 H 2.142146 3.051140 2.675476 2.521397 1.084180 9 C 3.060918 3.771490 3.328939 3.167964 2.527743 10 H 3.771824 4.618079 3.893368 3.449222 3.032027 11 C 2.527845 3.031883 3.365717 3.523760 1.561053 12 H 2.715487 2.837632 3.681046 4.091354 2.171494 13 C 3.328400 3.892464 3.295636 3.239396 3.365284 14 H 4.165092 4.791784 3.844944 3.580404 4.272124 15 H 3.449733 3.929536 4.329137 4.378478 2.169107 16 H 3.167015 3.447859 3.238880 3.507911 3.523152 6 7 8 9 10 6 H 0.000000 7 H 4.195133 0.000000 8 H 1.752318 3.736840 0.000000 9 C 3.449847 4.165544 2.715315 0.000000 10 H 3.929833 4.792610 2.837815 1.076495 0.000000 11 C 2.169297 4.272511 2.171340 1.508576 2.203221 12 H 2.528089 4.408827 3.056113 2.142057 3.050960 13 C 4.328955 3.844849 3.680532 1.315654 2.072946 14 H 5.287785 4.274545 4.408375 2.091915 2.418201 15 H 2.425403 5.287941 2.527766 2.138790 2.431852 16 H 4.378123 3.579745 4.090644 2.090455 3.040614 11 12 13 14 15 11 C 0.000000 12 H 1.084271 0.000000 13 C 2.497708 2.675421 0.000000 14 H 3.480808 3.736714 1.073160 0.000000 15 H 1.085077 1.752273 3.308395 4.195186 0.000000 16 H 2.749845 2.521505 1.073305 1.823229 3.684422 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): 4.8240173 2.9757989 2.0853346 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 223.9996631989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688298622 A.U. after 8 cycles Convg = 0.5908D-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 Calling FoFJK, ICntrl= 2147 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 -0.000588778 -0.000863729 -0.000011142 2 1 0.000046949 -0.000063102 0.000007707 3 6 -0.003094012 -0.000286484 0.000297707 4 1 -0.000396278 -0.000001273 0.000021816 5 6 -0.000324365 0.000793044 0.000819248 6 1 0.000108390 0.000142564 0.000229243 7 1 -0.000605243 0.000132518 -0.000168177 8 1 0.000196599 0.000146455 -0.000018203 9 6 0.000599042 -0.000846609 0.000011156 10 1 -0.000036466 -0.000047166 0.000002391 11 6 0.000248046 0.000877463 -0.000943941 12 1 -0.000215935 0.000129172 0.000078193 13 6 0.003109530 -0.000320332 -0.000261729 14 1 0.000613125 0.000152143 0.000182322 15 1 -0.000043365 0.000061996 -0.000197501 16 1 0.000382761 -0.000006660 -0.000049090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109530 RMS 0.000740217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040898 Magnitude of corrector gradient = 0.0053071589 Magnitude of analytic gradient = 0.0051283715 Magnitude of difference = 0.0017512200 Angle between gradients (degrees)= 19.2223 Pt 26 Step number 14 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 -1.498220 0.005329 -0.311027 2 1 0 -1.910299 -0.128766 -1.296355 3 6 0 -1.620997 1.166878 0.295941 4 1 0 -1.209406 1.340614 1.271773 5 6 0 -0.739755 -1.169420 0.252276 6 1 0 -1.211618 -2.097655 -0.051825 7 1 0 -2.133862 1.993916 -0.158835 8 1 0 -0.741433 -1.136416 1.335700 9 6 0 1.498353 0.004951 0.310906 10 1 0 1.911392 -0.129383 1.295816 11 6 0 0.739659 -1.169693 -0.252267 12 1 0 0.740860 -1.136691 -1.335588 13 6 0 1.620704 1.166683 -0.295730 14 1 0 2.133938 1.993572 0.158983 15 1 0 1.211949 -2.097979 0.051547 16 1 0 1.208465 1.340716 -1.271282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076411 0.000000 3 C 1.316314 2.073112 0.000000 4 H 2.090851 3.040659 1.073238 0.000000 5 C 1.507520 2.202587 2.497356 2.749586 0.000000 6 H 2.138193 2.431776 3.308430 3.684239 1.084782 7 H 2.093246 2.418617 1.074171 1.824297 3.481270 8 H 2.141966 3.051117 2.675798 2.521660 1.083928 9 C 3.060433 3.770951 3.328760 3.168474 2.528183 10 H 3.771677 4.617864 3.893303 3.449761 3.033024 11 C 2.528287 3.032478 3.366421 3.524656 1.563083 12 H 2.714298 2.836563 3.680581 4.091321 2.171313 13 C 3.328163 3.891968 3.295254 3.239883 3.365926 14 H 4.167325 4.793555 3.847300 3.583659 4.274498 15 H 3.449693 3.929767 4.329504 4.379023 2.170636 16 H 3.167254 3.447708 3.239176 3.509022 3.523858 6 7 8 9 10 6 H 0.000000 7 H 4.195585 0.000000 8 H 1.752221 3.737843 0.000000 9 C 3.449125 4.167688 2.714694 0.000000 10 H 3.929812 4.794631 2.837814 1.076427 0.000000 11 C 2.169970 4.274842 2.171723 1.507504 2.202672 12 H 2.526592 4.410155 3.054991 2.141980 3.051082 13 C 4.328676 3.847053 3.680424 1.316282 2.072994 14 H 5.289170 4.279618 4.410130 2.093242 2.418440 15 H 2.425770 5.289831 2.527717 2.138132 2.431625 16 H 4.377931 3.582647 4.090800 2.090843 3.040607 11 12 13 14 15 11 C 0.000000 12 H 1.083824 0.000000 13 C 2.497355 2.675997 0.000000 14 H 3.481291 3.738041 1.074206 0.000000 15 H 1.084931 1.752182 3.308429 4.195521 0.000000 16 H 2.749605 2.521970 1.073280 1.824384 3.684361 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): 4.8237522 2.9753194 2.0850780 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 223.9796016018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688298023 A.U. after 8 cycles Convg = 0.6009D-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 Calling FoFJK, ICntrl= 2147 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 -0.000912318 0.000296882 0.000312064 2 1 -0.000000836 -0.000105534 -0.000041265 3 6 -0.003618615 -0.000621768 -0.000353435 4 1 -0.000342790 0.000054935 0.000056669 5 6 0.001016165 0.000588035 0.000748829 6 1 -0.000081626 -0.000083232 0.000174540 7 1 -0.000088737 -0.000379165 0.000085011 8 1 0.000034602 0.000181676 0.000135267 9 6 0.000975866 0.000288727 -0.000298916 10 1 -0.000027209 -0.000119877 0.000038270 11 6 -0.000959254 0.000615603 -0.000646324 12 1 0.000002232 0.000199146 -0.000214370 13 6 0.003619069 -0.000563991 0.000301315 14 1 0.000071747 -0.000395787 -0.000098457 15 1 -0.000043270 -0.000015178 -0.000174633 16 1 0.000354974 0.000059527 -0.000024565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619069 RMS 0.000838398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042290 Magnitude of corrector gradient = 0.0052077447 Magnitude of analytic gradient = 0.0058085906 Magnitude of difference = 0.0017498518 Angle between gradients (degrees)= 17.1851 Pt 26 Step number 15 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 -1.498450 0.005729 -0.310989 2 1 0 -1.910599 -0.128862 -1.296326 3 6 0 -1.621182 1.166639 0.295812 4 1 0 -1.208698 1.340719 1.271374 5 6 0 -0.738718 -1.169627 0.252236 6 1 0 -1.211584 -2.097811 -0.051654 7 1 0 -2.131166 1.993916 -0.159328 8 1 0 -0.741761 -1.136247 1.335870 9 6 0 1.498542 0.005340 0.310935 10 1 0 1.911153 -0.129555 1.296020 11 6 0 0.738640 -1.169868 -0.252243 12 1 0 0.741924 -1.136347 -1.336007 13 6 0 1.620958 1.166475 -0.295664 14 1 0 2.131153 1.993602 0.159446 15 1 0 1.211284 -2.098132 0.051498 16 1 0 1.208067 1.340838 -1.270942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076509 0.000000 3 C 1.315669 2.072918 0.000000 4 H 2.090461 3.040628 1.073391 0.000000 5 C 1.508600 2.203302 2.497756 2.749794 0.000000 6 H 2.138791 2.431993 3.308344 3.684278 1.085115 7 H 2.091942 2.418182 1.073137 1.823327 3.480848 8 H 2.142155 3.051142 2.675516 2.521418 1.084153 9 C 3.060841 3.771412 3.328893 3.167780 2.527713 10 H 3.771759 4.618013 3.893319 3.449027 3.032005 11 C 2.527854 3.031876 3.365768 3.523717 1.561117 12 H 2.715561 2.837689 3.681148 4.091359 2.171618 13 C 3.328404 3.892444 3.295651 3.239278 3.365359 14 H 4.164968 4.791647 3.844799 3.580117 4.272094 15 H 3.449678 3.929479 4.329121 4.378368 2.169084 16 H 3.166901 3.447716 3.238783 3.507724 3.523135 6 7 8 9 10 6 H 0.000000 7 H 4.195171 0.000000 8 H 1.752302 3.736841 0.000000 9 C 3.449566 4.165377 2.715266 0.000000 10 H 3.929598 4.792443 2.837775 1.076492 0.000000 11 C 2.169029 4.272464 2.171363 1.508554 2.203215 12 H 2.527879 4.408829 3.056182 2.142040 3.050949 13 C 4.328788 3.844695 3.680607 1.315744 2.073009 14 H 5.287543 4.274222 4.408351 2.091968 2.418263 15 H 2.425063 5.287842 2.527690 2.138789 2.431860 16 H 4.377863 3.579480 4.090629 2.090518 3.040671 11 12 13 14 15 11 C 0.000000 12 H 1.084287 0.000000 13 C 2.497773 2.675445 0.000000 14 H 3.480822 3.736698 1.073108 0.000000 15 H 1.085046 1.752284 3.308476 4.195246 0.000000 16 H 2.749864 2.521501 1.073336 1.823238 3.684477 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): 4.8238201 2.9758688 2.0853478 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 223.9989522657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688297963 A.U. after 8 cycles Convg = 0.6335D-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 Calling FoFJK, ICntrl= 2147 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 -0.000611592 -0.000832926 0.000012460 2 1 0.000045482 -0.000062568 0.000006808 3 6 -0.003030613 -0.000344476 0.000315109 4 1 -0.000420425 -0.000006682 -0.000002918 5 6 -0.000241057 0.000841503 0.000781974 6 1 0.000039053 0.000081887 0.000223299 7 1 -0.000630861 0.000159589 -0.000181819 8 1 0.000192035 0.000142469 -0.000003630 9 6 0.000645587 -0.000742244 -0.000047357 10 1 -0.000037760 -0.000045944 0.000005453 11 6 0.000224723 0.000917549 -0.000935277 12 1 -0.000226459 0.000125575 0.000091662 13 6 0.003038466 -0.000447342 -0.000234619 14 1 0.000638084 0.000176092 0.000195684 15 1 -0.000027996 0.000047516 -0.000193619 16 1 0.000403335 -0.000009997 -0.000033210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038466 RMS 0.000730116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039683 Magnitude of corrector gradient = 0.0053123023 Magnitude of analytic gradient = 0.0050583895 Magnitude of difference = 0.0016637029 Angle between gradients (degrees)= 18.2503 Pt 26 Step number 16 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 -1.498228 0.005337 -0.311022 2 1 0 -1.910325 -0.128735 -1.296347 3 6 0 -1.620934 1.166863 0.295932 4 1 0 -1.209501 1.340578 1.271787 5 6 0 -0.739728 -1.169428 0.252239 6 1 0 -1.211889 -2.097681 -0.051757 7 1 0 -2.133922 1.993912 -0.158823 8 1 0 -0.741453 -1.136423 1.335688 9 6 0 1.498394 0.004984 0.310882 10 1 0 1.911438 -0.129333 1.295796 11 6 0 0.739651 -1.169676 -0.252238 12 1 0 0.740803 -1.136715 -1.335545 13 6 0 1.620621 1.166654 -0.295707 14 1 0 2.133971 1.993561 0.158975 15 1 0 1.212046 -2.097959 0.051557 16 1 0 1.208520 1.340679 -1.271285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076413 0.000000 3 C 1.316280 2.073083 0.000000 4 H 2.090817 3.040616 1.073195 0.000000 5 C 1.507534 2.202602 2.497337 2.749599 0.000000 6 H 2.138199 2.431783 3.308392 3.684210 1.084897 7 H 2.093252 2.418592 1.074229 1.824292 3.481303 8 H 2.141956 3.051115 2.675763 2.521644 1.083953 9 C 3.060475 3.770999 3.328723 3.168571 2.528216 10 H 3.771713 4.617908 3.893264 3.449851 3.033067 11 C 2.528283 3.032507 3.366344 3.524659 1.563030 12 H 2.714256 2.836554 3.680488 4.091313 2.171198 13 C 3.328079 3.891900 3.295105 3.239888 3.365824 14 H 4.167350 4.793583 3.847272 3.583789 4.274500 15 H 3.449769 3.929872 4.329499 4.379086 2.170683 16 H 3.167290 3.447753 3.239165 3.509137 3.523839 6 7 8 9 10 6 H 0.000000 7 H 4.195562 0.000000 8 H 1.752236 3.737851 0.000000 9 C 3.449398 4.167754 2.714766 0.000000 10 H 3.930072 4.794687 2.837896 1.076430 0.000000 11 C 2.170229 4.274861 2.171701 1.507522 2.202682 12 H 2.526771 4.410163 3.054925 2.141995 3.051092 13 C 4.328800 3.847035 3.680354 1.316194 2.072930 14 H 5.289372 4.279709 4.410161 2.093197 2.418381 15 H 2.426136 5.289912 2.527786 2.138134 2.431619 16 H 4.378122 3.582764 4.090812 2.090780 3.040549 11 12 13 14 15 11 C 0.000000 12 H 1.083809 0.000000 13 C 2.497286 2.675977 0.000000 14 H 3.481278 3.738066 1.074263 0.000000 15 H 1.084969 1.752174 3.308357 4.195477 0.000000 16 H 2.749578 2.521978 1.073249 1.824379 3.684313 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): 4.8238720 2.9753835 2.0851155 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 223.9812249186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688297282 A.U. after 8 cycles Convg = 0.6976D-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 Calling FoFJK, ICntrl= 2147 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 -0.000888510 0.000266030 0.000285978 2 1 0.000000624 -0.000106485 -0.000040064 3 6 -0.003684348 -0.000559971 -0.000369539 4 1 -0.000318763 0.000060423 0.000080304 5 6 0.000940054 0.000538521 0.000784664 6 1 -0.000015431 -0.000025611 0.000180523 7 1 -0.000062769 -0.000408418 0.000099799 8 1 0.000038422 0.000185830 0.000122268 9 6 0.000930173 0.000189461 -0.000240072 10 1 -0.000026437 -0.000121593 0.000034879 11 6 -0.000934626 0.000572601 -0.000655263 12 1 0.000012086 0.000203193 -0.000227134 13 6 0.003692687 -0.000437387 0.000276111 14 1 0.000046026 -0.000422747 -0.000113326 15 1 -0.000063106 0.000002831 -0.000179064 16 1 0.000333920 0.000063322 -0.000040064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692687 RMS 0.000842804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042612 Magnitude of corrector gradient = 0.0052021621 Magnitude of analytic gradient = 0.0058391205 Magnitude of difference = 0.0016939945 Angle between gradients (degrees)= 16.3737 Pt 26 Step number 17 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 -1.498421 0.005725 -0.310999 2 1 0 -1.910558 -0.128860 -1.296341 3 6 0 -1.621174 1.166662 0.295824 4 1 0 -1.208545 1.340735 1.271371 5 6 0 -0.738753 -1.169636 0.252252 6 1 0 -1.211349 -2.097793 -0.051764 7 1 0 -2.131010 1.993956 -0.159332 8 1 0 -0.741778 -1.136282 1.335866 9 6 0 1.498487 0.005316 0.310960 10 1 0 1.911098 -0.129566 1.296043 11 6 0 0.738660 -1.169897 -0.252254 12 1 0 0.742005 -1.136368 -1.336028 13 6 0 1.620967 1.166512 -0.295688 14 1 0 2.131015 1.993651 0.159447 15 1 0 1.211193 -2.098151 0.051546 16 1 0 1.207945 1.340855 -1.270949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076507 0.000000 3 C 1.315705 2.072947 0.000000 4 H 2.090496 3.040670 1.073431 0.000000 5 C 1.508583 2.203289 2.497770 2.749776 0.000000 6 H 2.138785 2.431987 3.308390 3.684314 1.085011 7 H 2.091945 2.418210 1.073087 1.823335 3.480818 8 H 2.142161 3.051140 2.675551 2.521437 1.084131 9 C 3.060766 3.771340 3.328849 3.167609 2.527687 10 H 3.771699 4.617956 3.893276 3.448850 3.031989 11 C 2.527859 3.031870 3.365816 3.523679 1.561178 12 H 2.715616 2.837735 3.681237 4.091358 2.171724 13 C 3.328399 3.892424 3.295658 3.239160 3.365428 14 H 4.164850 4.791522 3.844662 3.579851 4.272068 15 H 3.449600 3.929407 4.329086 4.378246 2.169035 16 H 3.166779 3.447574 3.238678 3.507536 3.523115 6 7 8 9 10 6 H 0.000000 7 H 4.195207 0.000000 8 H 1.752290 3.736840 0.000000 9 C 3.449326 4.165226 2.715228 0.000000 10 H 3.929400 4.792296 2.837749 1.076490 0.000000 11 C 2.168807 4.272424 2.171394 1.508533 2.203207 12 H 2.527699 4.408827 3.056244 2.142026 3.050939 13 C 4.328649 3.844552 3.680678 1.315826 2.073066 14 H 5.287336 4.273929 4.408331 2.092014 2.418318 15 H 2.424744 5.287734 2.527601 2.138786 2.431865 16 H 4.377635 3.579225 4.090612 2.090577 3.040725 11 12 13 14 15 11 C 0.000000 12 H 1.084298 0.000000 13 C 2.497830 2.675469 0.000000 14 H 3.480831 3.736685 1.073059 0.000000 15 H 1.085006 1.752291 3.308551 4.195302 0.000000 16 H 2.749880 2.521501 1.073366 1.823248 3.684530 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): 4.8236302 2.9759411 2.0853621 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 223.9983031721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688297204 A.U. after 8 cycles Convg = 0.7679D-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 Calling FoFJK, ICntrl= 2147 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 -0.000635704 -0.000796889 0.000038162 2 1 0.000044393 -0.000061948 0.000005755 3 6 -0.002971762 -0.000405514 0.000326944 4 1 -0.000442464 -0.000011509 -0.000025230 5 6 -0.000168287 0.000886071 0.000749653 6 1 -0.000020086 0.000029946 0.000217802 7 1 -0.000654059 0.000184628 -0.000194555 8 1 0.000189025 0.000138792 0.000007626 9 6 0.000688349 -0.000647705 -0.000100920 10 1 -0.000038708 -0.000044899 0.000008317 11 6 0.000194143 0.000956844 -0.000924896 12 1 -0.000234509 0.000121977 0.000101610 13 6 0.002972176 -0.000563734 -0.000212312 14 1 0.000661189 0.000199149 0.000208393 15 1 -0.000006992 0.000028158 -0.000189482 16 1 0.000423296 -0.000013367 -0.000016866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972176 RMS 0.000722466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040569 Magnitude of corrector gradient = 0.0053199714 Magnitude of analytic gradient = 0.0050053945 Magnitude of difference = 0.0016231208 Angle between gradients (degrees)= 17.7511 Pt 26 Step number 18 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 -1.498238 0.005348 -0.311015 2 1 0 -1.910354 -0.128706 -1.296337 3 6 0 -1.620871 1.166848 0.295921 4 1 0 -1.209579 1.340547 1.271796 5 6 0 -0.739702 -1.169434 0.252206 6 1 0 -1.212119 -2.097702 -0.051701 7 1 0 -2.133968 1.993906 -0.158814 8 1 0 -0.741462 -1.136430 1.335674 9 6 0 1.498430 0.005015 0.310862 10 1 0 1.911480 -0.129292 1.295778 11 6 0 0.739640 -1.169664 -0.252210 12 1 0 0.740760 -1.136734 -1.335509 13 6 0 1.620540 1.166628 -0.295686 14 1 0 2.133999 1.993550 0.158968 15 1 0 1.212156 -2.097947 0.051555 16 1 0 1.208571 1.340648 -1.271285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076415 0.000000 3 C 1.316242 2.073052 0.000000 4 H 2.090783 3.040575 1.073156 0.000000 5 C 1.507550 2.202618 2.497315 2.749610 0.000000 6 H 2.138207 2.431789 3.308354 3.684184 1.084997 7 H 2.093247 2.418563 1.074280 1.824285 3.481327 8 H 2.141950 3.051114 2.675731 2.521633 1.083972 9 C 3.060514 3.771044 3.328681 3.168651 2.528242 10 H 3.771749 4.617951 3.893224 3.449929 3.033102 11 C 2.528281 3.032534 3.366266 3.524657 1.562974 12 H 2.714231 2.836557 3.680401 4.091305 2.171100 13 C 3.328000 3.891839 3.294957 3.239880 3.365727 14 H 4.167371 4.793608 3.847238 3.583896 4.274497 15 H 3.449861 3.929986 4.329509 4.379159 2.170749 16 H 3.167327 3.447799 3.239148 3.509232 3.523820 6 7 8 9 10 6 H 0.000000 7 H 4.195538 0.000000 8 H 1.752248 3.737857 0.000000 9 C 3.449629 4.167805 2.714820 0.000000 10 H 3.930294 4.794732 2.837960 1.076433 0.000000 11 C 2.170442 4.274871 2.171668 1.507542 2.202692 12 H 2.526927 4.410168 3.054865 2.142006 3.051098 13 C 4.328896 3.847007 3.680280 1.316114 2.072875 14 H 5.289540 4.279782 4.410180 2.093154 2.418328 15 H 2.426473 5.289997 2.527865 2.138140 2.431615 16 H 4.378284 3.582863 4.090816 2.090723 3.040496 11 12 13 14 15 11 C 0.000000 12 H 1.083801 0.000000 13 C 2.497226 2.675953 0.000000 14 H 3.481268 3.738082 1.074314 0.000000 15 H 1.085014 1.752168 3.308293 4.195436 0.000000 16 H 2.749559 2.521981 1.073218 1.824369 3.684271 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): 4.8239826 2.9754528 2.0851543 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 223.9828825454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688296456 A.U. after 8 cycles Convg = 0.8174D-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 Calling FoFJK, ICntrl= 2147 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 -0.000863371 0.000227630 0.000258128 2 1 0.000001830 -0.000107248 -0.000038673 3 6 -0.003745661 -0.000495797 -0.000379271 4 1 -0.000296647 0.000065167 0.000101470 5 6 0.000872116 0.000494426 0.000815813 6 1 0.000040798 0.000023715 0.000185920 7 1 -0.000039679 -0.000433920 0.000112928 8 1 0.000040723 0.000189408 0.000112490 9 6 0.000888218 0.000098695 -0.000187094 10 1 -0.000025845 -0.000122647 0.000031824 11 6 -0.000902207 0.000532698 -0.000667710 12 1 0.000019181 0.000206712 -0.000235488 13 6 0.003761348 -0.000323502 0.000255814 14 1 0.000022838 -0.000446734 -0.000126540 15 1 -0.000086925 0.000024526 -0.000183300 16 1 0.000313283 0.000066871 -0.000056311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761348 RMS 0.000848200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044552 Magnitude of corrector gradient = 0.0051986419 Magnitude of analytic gradient = 0.0058764988 Magnitude of difference = 0.0016767509 Angle between gradients (degrees)= 15.9493 Pt 26 Step number 19 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 -1.498390 0.005718 -0.311011 2 1 0 -1.910520 -0.128860 -1.296354 3 6 0 -1.621163 1.166686 0.295837 4 1 0 -1.208406 1.340749 1.271369 5 6 0 -0.738788 -1.169647 0.252267 6 1 0 -1.211155 -2.097781 -0.051858 7 1 0 -2.130880 1.993993 -0.159331 8 1 0 -0.741802 -1.136314 1.335864 9 6 0 1.498437 0.005295 0.310981 10 1 0 1.911058 -0.129574 1.296059 11 6 0 0.738685 -1.169922 -0.252263 12 1 0 0.742064 -1.136392 -1.336041 13 6 0 1.620967 1.166546 -0.295709 14 1 0 2.130898 1.993694 0.159444 15 1 0 1.211098 -2.098164 0.051598 16 1 0 1.207821 1.340871 -1.270953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 C 1.315745 2.072978 0.000000 4 H 2.090532 3.040709 1.073466 0.000000 5 C 1.508562 2.203275 2.497786 2.749763 0.000000 6 H 2.138778 2.431981 3.308435 3.684349 1.084922 7 H 2.091958 2.418239 1.073045 1.823345 3.480797 8 H 2.142162 3.051137 2.675582 2.521452 1.084114 9 C 3.060694 3.771274 3.328808 3.167456 2.527669 10 H 3.771646 4.617907 3.893239 3.448697 3.031985 11 C 2.527862 3.031868 3.365862 3.523646 1.561242 12 H 2.715647 2.837763 3.681309 4.091350 2.171808 13 C 3.328385 3.892399 3.295654 3.239048 3.365489 14 H 4.164746 4.791413 3.844542 3.579618 4.272053 15 H 3.449512 3.929330 4.329041 4.378123 2.168978 16 H 3.166655 3.447434 3.238568 3.507357 3.523093 6 7 8 9 10 6 H 0.000000 7 H 4.195242 0.000000 8 H 1.752280 3.736839 0.000000 9 C 3.449126 4.165099 2.715203 0.000000 10 H 3.929241 4.792176 2.837741 1.076487 0.000000 11 C 2.168632 4.272399 2.171433 1.508509 2.203199 12 H 2.527540 4.408828 3.056294 2.142016 3.050931 13 C 4.328535 3.844428 3.680744 1.315900 2.073115 14 H 5.287168 4.273683 4.408324 2.092057 2.418366 15 H 2.424461 5.287632 2.527511 2.138781 2.431867 16 H 4.377438 3.578994 4.090596 2.090631 3.040773 11 12 13 14 15 11 C 0.000000 12 H 1.084301 0.000000 13 C 2.497877 2.675497 0.000000 14 H 3.480837 3.736680 1.073018 0.000000 15 H 1.084961 1.752295 3.308617 4.195351 0.000000 16 H 2.749890 2.521507 1.073397 1.823263 3.684578 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): 4.8234522 2.9760129 2.0853765 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 223.9976766475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688296395 A.U. after 8 cycles Convg = 0.8544D-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 Calling FoFJK, ICntrl= 2147 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 -0.000660836 -0.000753590 0.000065712 2 1 0.000043363 -0.000061423 0.000004364 3 6 -0.002920513 -0.000468132 0.000331445 4 1 -0.000461815 -0.000015489 -0.000044586 5 6 -0.000102242 0.000924928 0.000723375 6 1 -0.000069575 -0.000013966 0.000212639 7 1 -0.000672698 0.000205207 -0.000205203 8 1 0.000187055 0.000135572 0.000015726 9 6 0.000727283 -0.000562429 -0.000148535 10 1 -0.000039454 -0.000044488 0.000010946 11 6 0.000156075 0.000992228 -0.000911529 12 1 -0.000239259 0.000119001 0.000106632 13 6 0.002914343 -0.000665816 -0.000194012 14 1 0.000679902 0.000218363 0.000218918 15 1 0.000016427 0.000006356 -0.000185454 16 1 0.000441943 -0.000016323 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920513 RMS 0.000716972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042400 Magnitude of corrector gradient = 0.0053282571 Magnitude of analytic gradient = 0.0049673279 Magnitude of difference = 0.0016114905 Angle between gradients (degrees)= 17.5599 Pt 26 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Dec 17 12:47:47 2009. Job cpu time: 0 days 0 hours 17 minutes 21.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1