Entering Link 1 = C:\G09W\l1.exe PID= 2196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Module3\chair_IRC_part3.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97654 1.20644 0.25667 H 0.82183 1.27852 1.31725 H 1.3005 2.12594 -0.19864 C 1.41266 0.00025 -0.27732 C 0.97698 -1.20607 0.25671 H 1.3014 -2.12547 -0.1985 H 0.82223 -1.27817 1.31728 H 1.80376 0.00032 -1.27959 C -0.97707 1.20608 -0.25671 H -0.82266 1.2782 -1.31733 H -1.3013 2.12544 0.19869 C -1.41257 -0.00028 0.27738 C -0.97658 -1.20643 -0.25678 H -1.30037 -2.12597 0.19858 H -0.8221 -1.27839 -1.31739 H -1.80303 -0.0004 1.2799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976538 1.206444 0.256671 2 1 0 0.821830 1.278517 1.317247 3 1 0 1.300504 2.125945 -0.198643 4 6 0 1.412656 0.000255 -0.277317 5 6 0 0.976982 -1.206072 0.256710 6 1 0 1.301398 -2.125470 -0.198497 7 1 0 0.822233 -1.278168 1.317285 8 1 0 1.803763 0.000324 -1.279585 9 6 0 -0.977070 1.206075 -0.256709 10 1 0 -0.822662 1.278202 -1.317328 11 1 0 -1.301296 2.125444 0.198688 12 6 0 -1.412565 -0.000279 0.277382 13 6 0 -0.976585 -1.206428 -0.256780 14 1 0 -1.300370 -2.125971 0.198576 15 1 0 -0.822102 -1.278391 -1.317391 16 1 0 -1.803033 -0.000403 1.279905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.075987 1.801440 0.000000 4 C 1.389329 2.127361 2.130100 0.000000 5 C 2.412515 2.705918 3.378512 1.389323 0.000000 6 H 3.378514 3.756939 4.251415 2.130093 1.075989 7 H 2.705920 2.556684 3.756962 2.127374 1.074228 8 H 2.121111 3.056388 2.437205 1.075875 2.121122 9 C 2.019936 2.391365 2.457005 2.676793 3.146486 10 H 2.391599 3.105695 2.545183 2.776945 3.447888 11 H 2.456919 2.544823 2.631964 3.479734 4.036448 12 C 2.676644 2.776538 3.479680 2.879161 2.676621 13 C 3.146469 3.447725 4.036486 2.676748 2.019925 14 H 4.036418 4.164817 5.000112 3.479630 2.456813 15 H 3.447779 4.022637 4.164919 2.776839 2.391595 16 H 3.198359 2.920092 4.042203 3.572898 3.198289 6 7 8 9 10 6 H 0.000000 7 H 1.801420 0.000000 8 H 2.437237 3.056416 0.000000 9 C 4.036583 3.447667 3.198929 0.000000 10 H 4.165141 4.022672 2.921046 1.074224 0.000000 11 H 5.000204 4.164758 4.042625 1.075987 1.801447 12 C 3.479726 2.776458 3.573362 1.389317 2.127346 13 C 2.457080 2.391353 3.198862 2.412503 2.705890 14 H 2.631894 2.544745 4.042491 3.378512 3.756936 15 H 2.545333 3.105697 2.920909 2.705852 2.556593 16 H 4.042162 2.919949 4.422666 2.121082 3.056399 11 12 13 14 15 11 H 0.000000 12 C 2.130088 0.000000 13 C 3.378499 1.389317 0.000000 14 H 4.251415 2.130109 1.075986 0.000000 15 H 3.756889 2.127326 1.074216 1.801468 0.000000 16 H 2.437211 1.075880 2.121064 2.437208 3.056374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904716 4.0347228 2.4718202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676278315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322001 A.U. after 10 cycles Convg = 0.5544D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.30D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45960 1.48841 1.61257 1.62727 1.67692 Alpha virt. eigenvalues -- 1.77698 1.95875 2.00074 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373431 0.397053 0.387648 0.438449 -0.112792 0.003386 2 H 0.397053 0.474421 -0.024077 -0.049700 0.000552 -0.000042 3 H 0.387648 -0.024077 0.471743 -0.044482 0.003386 -0.000062 4 C 0.438449 -0.049700 -0.044482 5.303541 0.438446 -0.044481 5 C -0.112792 0.000552 0.003386 0.438446 5.373437 0.387648 6 H 0.003386 -0.000042 -0.000062 -0.044481 0.387648 0.471744 7 H 0.000552 0.001854 -0.000042 -0.049698 0.397052 -0.024080 8 H -0.042435 0.002276 -0.002382 0.407690 -0.042434 -0.002382 9 C 0.093273 -0.021062 -0.010553 -0.055827 -0.018446 0.000187 10 H -0.021040 0.000964 -0.000567 -0.006380 0.000462 -0.000011 11 H -0.010563 -0.000567 -0.000291 0.001084 0.000187 0.000000 12 C -0.055858 -0.006392 0.001084 -0.052675 -0.055860 0.001084 13 C -0.018448 0.000461 0.000187 -0.055836 0.093273 -0.010551 14 H 0.000187 -0.000011 0.000000 0.001084 -0.010567 -0.000291 15 H 0.000462 -0.000005 -0.000011 -0.006382 -0.021040 -0.000566 16 H 0.000219 0.000402 -0.000017 0.000011 0.000218 -0.000017 7 8 9 10 11 12 1 C 0.000552 -0.042435 0.093273 -0.021040 -0.010563 -0.055858 2 H 0.001854 0.002276 -0.021062 0.000964 -0.000567 -0.006392 3 H -0.000042 -0.002382 -0.010553 -0.000567 -0.000291 0.001084 4 C -0.049698 0.407690 -0.055827 -0.006380 0.001084 -0.052675 5 C 0.397052 -0.042434 -0.018446 0.000462 0.000187 -0.055860 6 H -0.024080 -0.002382 0.000187 -0.000011 0.000000 0.001084 7 H 0.474428 0.002276 0.000462 -0.000005 -0.000011 -0.006393 8 H 0.002276 0.468911 0.000219 0.000400 -0.000016 0.000011 9 C 0.000462 0.000219 5.373431 0.397043 0.387649 0.438453 10 H -0.000005 0.000400 0.397043 0.474404 -0.024075 -0.049698 11 H -0.000011 -0.000016 0.387649 -0.024075 0.471742 -0.044484 12 C -0.006393 0.000011 0.438453 -0.049698 -0.044484 5.303584 13 C -0.021065 0.000218 -0.112801 0.000549 0.003386 0.438451 14 H -0.000567 -0.000016 0.003386 -0.000042 -0.000062 -0.044481 15 H 0.000964 0.000401 0.000550 0.001855 -0.000042 -0.049701 16 H 0.000402 0.000004 -0.042444 0.002277 -0.002382 0.407689 13 14 15 16 1 C -0.018448 0.000187 0.000462 0.000219 2 H 0.000461 -0.000011 -0.000005 0.000402 3 H 0.000187 0.000000 -0.000011 -0.000017 4 C -0.055836 0.001084 -0.006382 0.000011 5 C 0.093273 -0.010567 -0.021040 0.000218 6 H -0.010551 -0.000291 -0.000566 -0.000017 7 H -0.021065 -0.000567 0.000964 0.000402 8 H 0.000218 -0.000016 0.000401 0.000004 9 C -0.112801 0.003386 0.000550 -0.042444 10 H 0.000549 -0.000042 0.001855 0.002277 11 H 0.003386 -0.000062 -0.000042 -0.002382 12 C 0.438451 -0.044481 -0.049701 0.407689 13 C 5.373453 0.387648 0.397044 -0.042448 14 H 0.387648 0.471732 -0.024071 -0.002382 15 H 0.397044 -0.024071 0.474397 0.002277 16 H -0.042448 -0.002382 0.002277 0.468954 Mulliken atomic charges: 1 1 C -0.433523 2 H 0.223873 3 H 0.218436 4 C -0.224842 5 C -0.433523 6 H 0.218435 7 H 0.223871 8 H 0.207259 9 C -0.433517 10 H 0.223865 11 H 0.218447 12 C -0.224814 13 C -0.433522 14 H 0.218454 15 H 0.223869 16 H 0.207236 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008785 4 C -0.017584 5 C 0.008783 9 C 0.008794 12 C -0.017578 13 C 0.008800 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084203 2 H -0.009722 3 H 0.018073 4 C -0.212591 5 C 0.084242 6 H 0.018067 7 H -0.009729 8 H 0.027448 9 C 0.084259 10 H -0.009712 11 H 0.018072 12 C -0.212653 13 C 0.084216 14 H 0.018086 15 H -0.009705 16 H 0.027447 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092554 2 H 0.000000 3 H 0.000000 4 C -0.185142 5 C 0.092580 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092618 10 H 0.000000 11 H 0.000000 12 C -0.185206 13 C 0.092596 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3841 YY= -35.6401 ZZ= -36.8781 XY= -0.0019 XZ= -2.0270 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4166 YY= 3.3273 ZZ= 2.0893 XY= -0.0019 XZ= -2.0270 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -0.0005 ZZZ= 0.0002 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0043 XZZ= -0.0015 YZZ= 0.0002 YYZ= 0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6180 YYYY= -308.2537 ZZZZ= -86.4855 XXXY= -0.0137 XXXZ= -13.2178 YYYX= -0.0050 YYYZ= -0.0038 ZZZX= -2.6618 ZZZY= -0.0009 XXYY= -111.4663 XXZZ= -73.4694 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= -4.0318 ZZXY= -0.0002 N-N= 2.317676278315D+02 E-N=-1.001875556007D+03 KE= 2.312270655449D+02 Exact polarizability: 64.170 -0.002 70.930 -5.818 -0.001 49.759 Approx polarizability: 63.903 -0.001 69.178 -7.410 -0.002 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034019 -0.000036539 0.000069030 2 1 0.000054444 -0.000003553 0.000026839 3 1 -0.000024566 0.000013351 -0.000006524 4 6 -0.000167365 0.000008617 -0.000088843 5 6 0.000041002 0.000032517 0.000076252 6 1 -0.000032082 -0.000013109 -0.000011888 7 1 0.000056485 0.000008012 0.000022707 8 1 0.000077199 -0.000002428 0.000035649 9 6 -0.000036891 -0.000034344 -0.000071995 10 1 -0.000046063 -0.000004003 -0.000025078 11 1 0.000026866 0.000013406 0.000006375 12 6 0.000169554 -0.000004864 0.000103936 13 6 -0.000028067 0.000034000 -0.000065471 14 1 0.000018606 -0.000011878 0.000002269 15 1 -0.000047188 -0.000001632 -0.000029958 16 1 -0.000095952 0.000002446 -0.000043301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169554 RMS 0.000054123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953765 1.209924 0.253458 2 1 0 0.832373 1.280905 1.320073 3 1 0 1.300603 2.124829 -0.196447 4 6 0 1.412660 -0.006685 -0.277314 5 6 0 0.999759 -1.202583 0.259931 6 1 0 1.301309 -2.126587 -0.200688 7 1 0 0.811699 -1.275786 1.314464 8 1 0 1.803770 -0.002553 -1.279581 9 6 0 -0.954292 1.209565 -0.253490 10 1 0 -0.833188 1.280587 -1.320139 11 1 0 -1.301399 2.124328 0.196496 12 6 0 -1.412561 -0.007219 0.277384 13 6 0 -0.999358 -1.202946 -0.259993 14 1 0 -1.300254 -2.127087 0.200774 15 1 0 -0.811572 -1.276001 -1.314574 16 1 0 -1.803029 -0.003285 1.279908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 H 1.076922 1.797576 0.000000 4 C 1.404436 2.132198 2.135988 0.000000 5 C 2.412954 2.705482 3.372011 1.374515 0.000000 6 H 3.385164 3.760800 4.251418 2.124207 1.075585 7 H 2.706413 2.556781 3.753140 2.122623 1.073670 8 H 2.131388 3.057626 2.439694 1.075882 2.111066 9 C 1.974254 2.381882 2.434238 2.661258 3.146486 10 H 2.382100 3.121668 2.555091 2.790768 3.467340 11 H 2.434162 2.554754 2.631505 3.483078 4.045700 12 C 2.661111 2.790375 3.483017 2.879161 2.692302 13 C 3.146468 3.467184 4.045732 2.692429 2.065621 14 H 4.027284 4.173169 5.000103 3.476288 2.479570 15 H 3.428551 4.022647 4.156578 2.763021 2.401120 16 H 3.182041 2.931910 4.042403 3.572899 3.214699 6 7 8 9 10 6 H 0.000000 7 H 1.805344 0.000000 8 H 2.434748 3.055224 0.000000 9 C 4.027460 3.428436 3.182609 0.000000 10 H 4.173497 4.022664 2.932855 1.075848 0.000000 11 H 5.000212 4.156418 4.042833 1.076923 1.797582 12 C 3.476401 2.762631 3.573367 1.404422 2.132181 13 C 2.479858 2.400864 3.215281 2.412941 2.705450 14 H 2.632357 2.534830 4.042284 3.385157 3.760793 15 H 2.535449 3.089798 2.909109 2.706345 2.556685 16 H 4.041966 2.908136 4.422667 2.131354 3.057640 11 12 13 14 15 11 H 0.000000 12 C 2.135976 0.000000 13 C 3.371997 1.374509 0.000000 14 H 4.251417 2.124222 1.075584 0.000000 15 H 3.753066 2.122575 1.073658 1.805391 0.000000 16 H 2.439703 1.075888 2.111012 2.434717 3.055181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903776 4.0338892 2.4714911 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664486621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620547734 A.U. after 10 cycles Convg = 0.7781D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.31D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012650029 0.002300384 -0.001473549 2 1 0.000454051 0.000063172 -0.000225227 3 1 -0.000029151 -0.000180324 0.000160508 4 6 -0.000107571 -0.003546861 -0.000440734 5 6 0.012597125 0.001261384 0.002269237 6 1 0.000026748 0.000076897 -0.000023728 7 1 -0.000436342 0.000167429 -0.000475812 8 1 0.000127382 -0.000135695 0.000050630 9 6 0.012645888 0.002307675 0.001470186 10 1 -0.000445008 0.000062585 0.000227033 11 1 0.000031089 -0.000180396 -0.000160837 12 6 0.000110873 -0.003560496 0.000455697 13 6 -0.012585260 0.001258779 -0.002257133 14 1 -0.000039236 0.000078414 0.000014040 15 1 0.000445231 0.000158154 0.000467809 16 1 -0.000145790 -0.000131100 -0.000058121 ------------------------------------------------------------------- Cartesian Forces: Max 0.012650029 RMS 0.003798806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930918 1.213744 0.250185 2 1 0 0.840822 1.282779 1.321241 3 1 0 1.300849 2.123504 -0.193819 4 6 0 1.412477 -0.013194 -0.277871 5 6 0 1.022630 -1.199864 0.263392 6 1 0 1.303474 -2.127516 -0.201793 7 1 0 0.800896 -1.272988 1.310492 8 1 0 1.806123 -0.005221 -1.279062 9 6 0 -0.931434 1.213389 -0.250209 10 1 0 -0.841489 1.282440 -1.321274 11 1 0 -1.301658 2.123006 0.193843 12 6 0 -1.412391 -0.013737 0.277935 13 6 0 -1.022208 -1.200239 -0.263439 14 1 0 -1.302585 -2.128012 0.201777 15 1 0 -0.800611 -1.273235 -1.310583 16 1 0 -1.805729 -0.005934 1.279252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077054 0.000000 3 H 1.077799 1.792721 0.000000 4 C 1.419901 2.136234 2.141262 0.000000 5 C 2.415386 2.704740 3.366188 1.361298 0.000000 6 H 3.392211 3.763481 4.251028 2.118496 1.075085 7 H 2.706472 2.556101 3.748207 2.117547 1.072815 8 H 2.142535 3.058158 2.442237 1.075828 2.102427 9 C 1.928406 2.369634 2.411343 2.645598 3.147371 10 H 2.369732 3.132580 2.562841 2.801378 3.485390 11 H 2.411292 2.562660 2.631221 3.486028 4.055689 12 C 2.645483 2.801145 3.485975 2.879027 2.708586 13 C 3.147353 3.485323 4.055701 2.708685 2.111614 14 H 4.019728 4.181015 5.000975 3.474777 2.504372 15 H 3.408703 4.019205 4.147425 2.748082 2.409769 16 H 3.167938 2.943939 4.044165 3.575126 3.233737 6 7 8 9 10 6 H 0.000000 7 H 1.808261 0.000000 8 H 2.432550 3.053442 0.000000 9 C 4.019802 3.408639 3.168243 0.000000 10 H 4.181137 4.019183 2.944436 1.077050 0.000000 11 H 5.001017 4.147337 4.044391 1.077799 1.792731 12 C 3.474784 2.747822 3.575352 1.419893 2.136229 13 C 2.504484 2.409618 3.234040 2.415371 2.704695 14 H 2.637122 2.526845 4.045144 3.392198 3.763439 15 H 2.527130 3.071621 2.898951 2.706438 2.556025 16 H 4.044966 2.898429 4.426109 2.142520 3.058169 11 12 13 14 15 11 H 0.000000 12 C 2.141262 0.000000 13 C 3.366179 1.361292 0.000000 14 H 4.251025 2.118494 1.075080 0.000000 15 H 3.748173 2.117546 1.072821 1.808274 0.000000 16 H 2.442250 1.075830 2.102419 2.432554 3.053450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881508 4.0313225 2.4696986 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7490455395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623967899 A.U. after 10 cycles Convg = 0.7494D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.38D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022865347 0.003799512 -0.003321234 2 1 0.000533426 0.000131055 -0.000229365 3 1 -0.000086499 -0.000248981 0.000248376 4 6 -0.000001806 -0.005627320 -0.000717662 5 6 0.022717031 0.001880773 0.003949387 6 1 0.000350108 0.000022874 0.000007791 7 1 -0.000827308 0.000257193 -0.000664583 8 1 0.000165348 -0.000212585 0.000035613 9 6 0.022871524 0.003806579 0.003328906 10 1 -0.000530149 0.000130505 0.000227670 11 1 0.000085973 -0.000249483 -0.000249501 12 6 -0.000007054 -0.005629000 0.000711395 13 6 -0.022710356 0.001873024 -0.003947897 14 1 -0.000352697 0.000020629 -0.000008062 15 1 0.000829798 0.000257776 0.000668375 16 1 -0.000171990 -0.000212554 -0.000039209 ------------------------------------------------------------------- Cartesian Forces: Max 0.022871524 RMS 0.006823909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907858 1.217405 0.246542 2 1 0 0.846124 1.284420 1.320953 3 1 0 1.299706 2.121971 -0.191477 4 6 0 1.412406 -0.018773 -0.278574 5 6 0 1.045596 -1.197924 0.267098 6 1 0 1.309323 -2.128347 -0.201662 7 1 0 0.790662 -1.270361 1.305930 8 1 0 1.808614 -0.007372 -1.278666 9 6 0 -0.908368 1.217057 -0.246562 10 1 0 -0.846761 1.284076 -1.320980 11 1 0 -1.300521 2.121473 0.191494 12 6 0 -1.412327 -0.019317 0.278632 13 6 0 -1.045170 -1.198308 -0.267140 14 1 0 -1.308450 -2.128848 0.201637 15 1 0 -0.790351 -1.270604 -1.306013 16 1 0 -1.808283 -0.008087 1.278828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078268 0.000000 3 H 1.078724 1.787365 0.000000 4 C 1.434730 2.139503 2.145477 0.000000 5 C 2.419340 2.704151 3.361036 1.350076 0.000000 6 H 3.399428 3.765619 4.250341 2.113491 1.074698 7 H 2.706477 2.555427 3.742896 2.112745 1.072106 8 H 2.153532 3.058289 2.444395 1.075777 2.094993 9 C 1.881974 2.353695 2.386942 2.629504 3.148643 10 H 2.353775 3.137781 2.566158 2.808533 3.501903 11 H 2.386903 2.566012 2.628278 3.487346 4.065510 12 C 2.629405 2.808338 3.487297 2.879166 2.725918 13 C 3.148628 3.501853 4.065516 2.726007 2.157942 14 H 4.013906 4.188729 5.002647 3.476503 2.532279 15 H 3.388883 4.013371 4.137643 2.734017 2.418813 16 H 3.153548 2.952664 4.044569 3.577492 3.253295 6 7 8 9 10 6 H 0.000000 7 H 1.810520 0.000000 8 H 2.430589 3.051476 0.000000 9 C 4.013962 3.388832 3.153800 0.000000 10 H 4.188818 4.013347 2.953074 1.078267 0.000000 11 H 5.002681 4.137578 4.044758 1.078724 1.787375 12 C 3.476502 2.733791 3.577679 1.434722 2.139499 13 C 2.532370 2.418682 3.253552 2.419324 2.704103 14 H 2.648657 2.522446 4.050685 3.399416 3.765576 15 H 2.522685 3.053170 2.889831 2.706441 2.555346 16 H 4.050533 2.889392 4.429754 2.153518 3.058301 11 12 13 14 15 11 H 0.000000 12 C 2.145477 0.000000 13 C 3.361026 1.350071 0.000000 14 H 4.250340 2.113490 1.074696 0.000000 15 H 3.742858 2.112741 1.072108 1.810529 0.000000 16 H 2.444410 1.075778 2.094990 2.430596 3.051481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848265 4.0271882 2.4668002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7260316719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628959546 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.42D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029336324 0.004479683 -0.004749723 2 1 0.000357690 0.000147792 -0.000299482 3 1 -0.000287201 -0.000271856 0.000263411 4 6 -0.000100989 -0.006006903 -0.001185962 5 6 0.029264713 0.001594233 0.005348647 6 1 0.000880732 -0.000032263 0.000126089 7 1 -0.000917676 0.000293702 -0.000776126 8 1 0.000314994 -0.000202115 0.000058257 9 6 0.029342118 0.004489207 0.004754433 10 1 -0.000354797 0.000147369 0.000299878 11 1 0.000286628 -0.000272030 -0.000264166 12 6 0.000092560 -0.006008369 0.001178974 13 6 -0.029260552 0.001582759 -0.005343890 14 1 -0.000881551 -0.000032887 -0.000126715 15 1 0.000919860 0.000294166 0.000776976 16 1 -0.000320205 -0.000202488 -0.000060603 ------------------------------------------------------------------- Cartesian Forces: Max 0.029342118 RMS 0.008735288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94277 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884810 1.220720 0.242577 2 1 0 0.848176 1.285720 1.319424 3 1 0 1.296453 2.120419 -0.189567 4 6 0 1.412252 -0.023245 -0.279527 5 6 0 1.068743 -1.196754 0.271155 6 1 0 1.319720 -2.129158 -0.200049 7 1 0 0.782216 -1.268044 1.301205 8 1 0 1.812071 -0.008755 -1.278089 9 6 0 -0.885315 1.220380 -0.242595 10 1 0 -0.848790 1.285373 -1.319444 11 1 0 -1.297274 2.119921 0.189578 12 6 0 -1.412180 -0.023790 0.279581 13 6 0 -1.068315 -1.197147 -0.271194 14 1 0 -1.318852 -2.129664 0.200019 15 1 0 -0.781887 -1.268284 -1.301284 16 1 0 -1.811782 -0.009474 1.278233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079428 0.000000 3 H 1.079657 1.781777 0.000000 4 C 1.448529 2.142012 2.148674 0.000000 5 C 2.424629 2.703737 3.356748 1.341034 0.000000 6 H 3.406867 3.767300 4.249654 2.109443 1.074430 7 H 2.706504 2.554682 3.737449 2.108361 1.071533 8 H 2.164220 3.058077 2.446247 1.075728 2.089027 9 C 1.835411 2.334344 2.360719 2.612811 3.150368 10 H 2.334408 3.137407 2.564370 2.811800 3.516801 11 H 2.360691 2.564254 2.621292 3.486367 4.074926 12 C 2.612726 2.811637 3.486320 2.879239 2.744247 13 C 3.150355 3.516765 4.074928 2.744327 2.204804 14 H 4.010363 4.196895 5.005478 3.482226 2.564370 15 H 3.369945 4.006015 4.127799 2.721830 2.429509 16 H 3.139676 2.958818 4.043761 3.580670 3.274333 6 7 8 9 10 6 H 0.000000 7 H 1.812234 0.000000 8 H 2.429133 3.049454 0.000000 9 C 4.010411 3.369901 3.139891 0.000000 10 H 4.196963 4.005986 2.959165 1.079427 0.000000 11 H 5.005511 4.127748 4.043926 1.079656 1.781785 12 C 3.482226 2.721628 3.580832 1.448521 2.142008 13 C 2.564453 2.429389 3.274559 2.424612 2.703688 14 H 2.668730 2.523784 4.060263 3.406854 3.767254 15 H 2.524000 3.036342 2.883673 2.706468 2.554598 16 H 4.060133 2.883288 4.434759 2.164208 3.058089 11 12 13 14 15 11 H 0.000000 12 C 2.148674 0.000000 13 C 3.356736 1.341030 0.000000 14 H 4.249653 2.109442 1.074429 0.000000 15 H 3.737409 2.108357 1.071535 1.812241 0.000000 16 H 2.446265 1.075729 2.089027 2.429142 3.049458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806333 4.0209237 2.4627688 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6924416283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634824398 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-14 2.47D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031993027 0.004332374 -0.005670004 2 1 0.000004510 0.000123284 -0.000398842 3 1 -0.000570842 -0.000261621 0.000220960 4 6 -0.000274173 -0.005136402 -0.001608400 5 6 0.032456143 0.000863584 0.006281616 6 1 0.001563073 -0.000067190 0.000310776 7 1 -0.000770387 0.000259809 -0.000795376 8 1 0.000461994 -0.000111518 0.000086454 9 6 0.031998328 0.004343013 0.005674297 10 1 -0.000002008 0.000123070 0.000399202 11 1 0.000570456 -0.000261632 -0.000221578 12 6 0.000266060 -0.005137741 0.001601821 13 6 -0.032452516 0.000850796 -0.006277401 14 1 -0.001563476 -0.000067964 -0.000311142 15 1 0.000772073 0.000260116 0.000795957 16 1 -0.000466209 -0.000111978 -0.000088340 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456143 RMS 0.009578394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25698 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862109 1.223549 0.238357 2 1 0 0.846918 1.286616 1.316866 3 1 0 1.290854 2.118980 -0.188183 4 6 0 1.411976 -0.026591 -0.280699 5 6 0 1.092135 -1.196242 0.275548 6 1 0 1.335598 -2.129897 -0.196752 7 1 0 0.776154 -1.266309 1.296576 8 1 0 1.816504 -0.009120 -1.277279 9 6 0 -0.862611 1.223216 -0.238371 10 1 0 -0.847512 1.286267 -1.316881 11 1 0 -1.291678 2.118483 0.188191 12 6 0 -1.411909 -0.027138 0.280748 13 6 0 -1.091704 -1.196645 -0.275583 14 1 0 -1.334732 -2.130410 0.196720 15 1 0 -0.775811 -1.266547 -1.296653 16 1 0 -1.816247 -0.009844 1.277409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080458 0.000000 3 H 1.080535 1.776255 0.000000 4 C 1.461035 2.143832 2.150978 0.000000 5 C 2.430984 2.703527 3.353391 1.334088 0.000000 6 H 3.414543 3.768608 4.249121 2.106365 1.074268 7 H 2.706771 2.553987 3.732240 2.104512 1.071099 8 H 2.174280 3.057550 2.447703 1.075695 2.084523 9 C 1.789393 2.311984 2.332879 2.595680 3.152605 10 H 2.312035 3.131728 2.557339 2.811149 3.530002 11 H 2.332857 2.557245 2.609814 3.482951 4.083821 12 C 2.595606 2.811012 3.482908 2.879158 2.763524 13 C 3.152595 3.529977 4.083821 2.763596 2.252310 14 H 4.009599 4.205995 5.009907 3.492619 2.601647 15 H 3.352553 3.997796 4.118447 2.712207 2.442535 16 H 3.126416 2.962231 4.041526 3.584606 3.296961 6 7 8 9 10 6 H 0.000000 7 H 1.813502 0.000000 8 H 2.428271 3.047554 0.000000 9 C 4.009641 3.352514 3.126602 0.000000 10 H 4.206047 3.997762 2.962529 1.080457 0.000000 11 H 5.009939 4.118406 4.041669 1.080535 1.776262 12 C 3.492620 2.712023 3.584748 1.461026 2.143828 13 C 2.601724 2.442423 3.297163 2.430966 2.703476 14 H 2.699163 2.532230 4.074657 3.414530 3.768562 15 H 2.532430 3.022157 2.881249 2.706735 2.553901 16 H 4.074543 2.880905 4.441093 2.174269 3.057563 11 12 13 14 15 11 H 0.000000 12 C 2.150979 0.000000 13 C 3.353379 1.334085 0.000000 14 H 4.249120 2.106365 1.074268 0.000000 15 H 3.732199 2.104507 1.071101 1.813509 0.000000 16 H 2.447722 1.075695 2.084524 2.428281 3.047557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760542 4.0117974 2.4575307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6460804573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640974618 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.16D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031394109 0.003583197 -0.005996973 2 1 -0.000369335 0.000074327 -0.000465293 3 1 -0.000840460 -0.000223736 0.000152536 4 6 -0.000476548 -0.003718765 -0.001866559 5 6 0.033124088 0.000165218 0.006710642 6 1 0.002273370 -0.000071567 0.000510980 7 1 -0.000468112 0.000167878 -0.000740909 8 1 0.000579838 0.000025959 0.000118870 9 6 0.031399041 0.003593718 0.006000907 10 1 0.000371494 0.000074308 0.000465607 11 1 0.000840235 -0.000223593 -0.000153047 12 6 0.000468800 -0.003719911 0.001860511 13 6 -0.033120842 0.000152068 -0.006707066 14 1 -0.002273611 -0.000072570 -0.000511151 15 1 0.000469492 0.000168008 0.000741367 16 1 -0.000583340 0.000025461 -0.000120423 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124088 RMS 0.009578611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57116 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840240 1.225774 0.234031 2 1 0 0.842720 1.287031 1.313611 3 1 0 1.283097 2.117739 -0.187298 4 6 0 1.411568 -0.028897 -0.282031 5 6 0 1.115922 -1.196193 0.280227 6 1 0 1.357710 -2.130397 -0.191684 7 1 0 0.772937 -1.265427 1.292239 8 1 0 1.821897 -0.008270 -1.276164 9 6 0 -0.840738 1.225448 -0.234042 10 1 0 -0.843297 1.286683 -1.313623 11 1 0 -1.283922 2.117244 0.187302 12 6 0 -1.411507 -0.029444 0.282076 13 6 0 -1.115489 -1.196605 -0.280260 14 1 0 -1.356846 -2.130920 0.191651 15 1 0 -0.772583 -1.265664 -1.292313 16 1 0 -1.821668 -0.008998 1.276282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081320 0.000000 3 H 1.081315 1.771083 0.000000 4 C 1.472051 2.145071 2.152563 0.000000 5 C 2.438044 2.703502 3.350921 1.328955 0.000000 6 H 3.422410 3.769608 4.248793 2.104130 1.074196 7 H 2.707474 2.553502 3.727614 2.101234 1.070795 8 H 2.183392 3.056718 2.448642 1.075683 2.081325 9 C 1.744929 2.287587 2.304136 2.578482 3.155525 10 H 2.287627 3.121700 2.545744 2.807018 3.541690 11 H 2.304120 2.545669 2.594207 3.477336 4.092279 12 C 2.578419 2.806904 3.477297 2.878884 2.783739 13 C 3.155517 3.541674 4.092277 2.783804 2.300726 14 H 4.012029 4.216548 5.016373 3.508132 2.645022 15 H 3.337392 3.989524 4.110267 2.705694 2.458487 16 H 3.113952 2.963115 4.037900 3.589227 3.321294 6 7 8 9 10 6 H 0.000000 7 H 1.814431 0.000000 8 H 2.427960 3.045892 0.000000 9 C 4.012065 3.337356 3.114113 0.000000 10 H 4.216588 3.989485 2.963370 1.081319 0.000000 11 H 5.016403 4.110233 4.038026 1.081315 1.771089 12 C 3.508135 2.705527 3.589354 1.472043 2.145066 13 C 2.645095 2.458382 3.321476 2.438026 2.703451 14 H 2.741489 2.548793 4.094451 3.422395 3.769561 15 H 2.548980 3.011402 2.883163 2.707439 2.553415 16 H 4.094350 2.882853 4.448657 2.183383 3.056731 11 12 13 14 15 11 H 0.000000 12 C 2.152563 0.000000 13 C 3.350907 1.328952 0.000000 14 H 4.248792 2.104130 1.074196 0.000000 15 H 3.727572 2.101229 1.070797 1.814436 0.000000 16 H 2.448663 1.075684 2.081327 2.427970 3.045894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717465 3.9986252 2.4508955 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5821943031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646980426 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.31D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-14 2.46D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028265214 0.002516490 -0.005699859 2 1 -0.000641309 0.000012687 -0.000471376 3 1 -0.001005285 -0.000173887 0.000090472 4 6 -0.000613007 -0.002293594 -0.001921003 5 6 0.032139597 -0.000242481 0.006673474 6 1 0.002896943 -0.000032541 0.000684338 7 1 -0.000104032 0.000042150 -0.000639614 8 1 0.000656031 0.000174038 0.000153252 9 6 0.028269841 0.002525967 0.005703448 10 1 0.000643137 0.000012814 0.000471633 11 1 0.001005189 -0.000173636 -0.000090885 12 6 0.000605756 -0.002294513 0.001915551 13 6 -0.032136732 -0.000255389 -0.006670527 14 1 -0.002897141 -0.000033757 -0.000684374 15 1 0.000105204 0.000042105 0.000640018 16 1 -0.000658977 0.000173545 -0.000154550 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139597 RMS 0.008981755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88532 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819852 1.227300 0.229835 2 1 0 0.836340 1.286860 1.310073 3 1 0 1.273814 2.116704 -0.186749 4 6 0 1.411090 -0.030303 -0.283452 5 6 0 1.140362 -1.196379 0.285135 6 1 0 1.386651 -2.130371 -0.184857 7 1 0 0.772931 -1.265637 1.288328 8 1 0 1.828232 -0.006077 -1.274674 9 6 0 -0.820346 1.226982 -0.229845 10 1 0 -0.836902 1.286513 -1.310083 11 1 0 -1.274641 2.116212 0.186749 12 6 0 -1.411034 -0.030850 0.283493 13 6 0 -1.139927 -1.196801 -0.285166 14 1 0 -1.385788 -2.130906 0.184825 15 1 0 -0.772568 -1.265875 -1.288400 16 1 0 -1.828028 -0.006809 1.274781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.081972 1.766494 0.000000 4 C 1.481415 2.145828 2.153563 0.000000 5 C 2.445405 2.703591 3.349180 1.325262 0.000000 6 H 3.430333 3.770295 4.248574 2.102523 1.074193 7 H 2.708753 2.553377 3.723838 2.098521 1.070607 8 H 2.191255 3.055561 2.448910 1.075693 2.079180 9 C 1.703395 2.262641 2.275735 2.561825 3.159471 10 H 2.262672 3.108851 2.531051 2.800257 3.552329 11 H 2.275724 2.530992 2.575679 3.470124 4.100631 12 C 2.561771 2.800164 3.470090 2.878508 2.805010 13 C 3.159466 3.552322 4.100628 2.805069 2.350523 14 H 4.018012 4.229085 5.025310 3.529072 2.695336 15 H 3.325171 3.982098 4.104041 2.702762 2.477931 16 H 3.102613 2.962041 4.033213 3.594514 3.347509 6 7 8 9 10 6 H 0.000000 7 H 1.815129 0.000000 8 H 2.428027 3.044525 0.000000 9 C 4.018044 3.325136 3.102752 0.000000 10 H 4.229115 3.982056 2.962259 1.082004 0.000000 11 H 5.025339 4.104014 4.033322 1.081972 1.766500 12 C 3.529076 2.702609 3.594627 1.481408 2.145823 13 C 2.695405 2.477831 3.347674 2.445387 2.703540 14 H 2.796978 2.574195 4.120068 3.430319 3.770249 15 H 2.574371 3.004679 2.889885 2.708718 2.553290 16 H 4.119978 2.889606 4.457349 2.191247 3.055575 11 12 13 14 15 11 H 0.000000 12 C 2.153564 0.000000 13 C 3.349165 1.325260 0.000000 14 H 4.248572 2.102524 1.074193 0.000000 15 H 3.723795 2.098517 1.070609 1.815134 0.000000 16 H 2.448933 1.075693 2.079182 2.428038 3.044527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684279 3.9796603 2.4424811 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4893446626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652553310 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.76D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023361023 0.001379184 -0.004838097 2 1 -0.000752633 -0.000054236 -0.000415387 3 1 -0.001015443 -0.000128934 0.000057050 4 6 -0.000567403 -0.001137504 -0.001791063 5 6 0.030174938 -0.000321813 0.006263193 6 1 0.003349283 0.000054067 0.000803544 7 1 0.000252328 -0.000090357 -0.000518069 8 1 0.000688590 0.000302964 0.000184057 9 6 0.023365329 0.001386988 0.004841302 10 1 0.000754140 -0.000054027 0.000415596 11 1 0.001015441 -0.000128642 -0.000057364 12 6 0.000560848 -0.001138224 0.001786255 13 6 -0.030172508 -0.000334115 -0.006260813 14 1 -0.003349505 0.000052696 -0.000803497 15 1 -0.000251308 -0.000090563 0.000518445 16 1 -0.000691071 0.000302514 -0.000185152 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174938 RMS 0.008011353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19943 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801778 1.228059 0.226088 2 1 0 0.828826 1.285951 1.306719 3 1 0 1.264044 2.115807 -0.186243 4 6 0 1.410713 -0.030961 -0.284883 5 6 0 1.165761 -1.196580 0.290206 6 1 0 1.422756 -2.129428 -0.176411 7 1 0 0.776482 -1.267122 1.284941 8 1 0 1.835489 -0.002495 -1.272769 9 6 0 -0.802269 1.227747 -0.226095 10 1 0 -0.829374 1.285606 -1.306726 11 1 0 -1.264871 2.115318 0.186240 12 6 0 -1.410662 -0.031509 0.284920 13 6 0 -1.165324 -1.197013 -0.290235 14 1 0 -1.421896 -2.129978 0.176379 15 1 0 -0.776108 -1.267362 -1.285010 16 1 0 -1.835309 -0.003232 1.272867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082499 1.762672 0.000000 4 C 1.488968 2.146170 2.154032 0.000000 5 C 2.452646 2.703661 3.347921 1.322648 0.000000 6 H 3.438072 3.770576 4.248213 2.101304 1.074236 7 H 2.710671 2.553702 3.721063 2.096352 1.070519 8 H 2.197588 3.054050 2.448324 1.075715 2.077803 9 C 1.666565 2.239058 2.249420 2.546584 3.164976 10 H 2.239081 3.095112 2.515376 2.792042 3.562584 11 H 2.249412 2.515331 2.556199 3.462256 4.109434 12 C 2.546540 2.791968 3.462227 2.878339 2.827609 13 C 3.164973 3.562585 4.109431 2.827662 2.402263 14 H 4.027855 4.244054 5.037109 3.555603 2.753208 15 H 3.316666 3.976466 4.100652 2.703910 2.501434 16 H 3.092903 2.959857 4.028066 3.600557 3.375814 6 7 8 9 10 6 H 0.000000 7 H 1.815707 0.000000 8 H 2.428208 3.043461 0.000000 9 C 4.027882 3.316633 3.093022 0.000000 10 H 4.244073 3.976421 2.960042 1.082518 0.000000 11 H 5.037135 4.100630 4.028159 1.082499 1.762676 12 C 3.555608 2.703771 3.600657 1.488961 2.146165 13 C 2.753273 2.501340 3.375962 2.452628 2.703611 14 H 2.866445 2.608888 4.151719 3.438058 3.770530 15 H 2.609052 3.002529 2.901805 2.710637 2.553616 16 H 4.151639 2.901553 4.467103 2.197582 3.054064 11 12 13 14 15 11 H 0.000000 12 C 2.154034 0.000000 13 C 3.347906 1.322646 0.000000 14 H 4.248211 2.101304 1.074236 0.000000 15 H 3.721020 2.096347 1.070521 1.815711 0.000000 16 H 2.448349 1.075715 2.077807 2.428218 3.043463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667861 3.9526684 2.4317020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3467577857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657528366 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.74D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017541535 0.000359205 -0.003585553 2 1 -0.000708546 -0.000120802 -0.000313692 3 1 -0.000875057 -0.000098416 0.000060085 4 6 -0.000243589 -0.000336953 -0.001525954 5 6 0.027686657 -0.000166294 0.005590321 6 1 0.003577970 0.000179722 0.000856394 7 1 0.000559110 -0.000205658 -0.000394886 8 1 0.000682229 0.000393164 0.000203891 9 6 0.017545444 0.000365031 0.003588327 10 1 0.000709749 -0.000120566 0.000313863 11 1 0.000875116 -0.000098149 -0.000060299 12 6 0.000237924 -0.000337565 0.001521822 13 6 -0.027684706 -0.000177777 -0.005588433 14 1 -0.003578254 0.000178283 -0.000856309 15 1 -0.000558211 -0.000206005 0.000395242 16 1 -0.000684303 0.000392780 -0.000204820 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686657 RMS 0.006883464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51344 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786923 1.228022 0.223138 2 1 0 0.821350 1.284127 1.304016 3 1 0 1.255072 2.114935 -0.185387 4 6 0 1.410760 -0.031026 -0.286234 5 6 0 1.192301 -1.196612 0.295337 6 1 0 1.465709 -2.127154 -0.166682 7 1 0 0.783902 -1.269955 1.282166 8 1 0 1.843598 0.002396 -1.270487 9 6 0 -0.787410 1.227715 -0.223142 10 1 0 -0.821885 1.283785 -1.304020 11 1 0 -1.255897 2.114449 0.185383 12 6 0 -1.410714 -0.031575 0.286266 13 6 0 -1.191863 -1.197055 -0.295364 14 1 0 -1.464852 -2.127721 0.166652 15 1 0 -0.783518 -1.270200 -1.282232 16 1 0 -1.843442 0.001655 1.270575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759737 0.000000 4 C 1.494602 2.146142 2.153963 0.000000 5 C 2.459348 2.703535 3.346846 1.320810 0.000000 6 H 3.445274 3.770277 4.247356 2.100253 1.074301 7 H 2.713197 2.554450 3.719300 2.094701 1.070514 8 H 2.202189 3.052194 2.446758 1.075741 2.076924 9 C 1.636364 2.218897 2.227177 2.533843 3.172607 10 H 2.218914 3.082543 2.501179 2.783760 3.573130 11 H 2.227171 2.501146 2.538195 3.454931 4.119331 12 C 2.533807 2.783702 3.454906 2.878971 2.851856 13 C 3.172607 3.573137 4.119328 2.851904 2.456251 14 H 4.041620 4.261576 5.051935 3.587532 2.818509 15 H 3.312633 3.973521 4.100982 2.709690 2.529427 16 H 3.085436 2.957528 4.023253 3.607568 3.406269 6 7 8 9 10 6 H 0.000000 7 H 1.816263 0.000000 8 H 2.428202 3.042675 0.000000 9 C 4.041642 3.312601 3.085537 0.000000 10 H 4.261587 3.973474 2.957682 1.082880 0.000000 11 H 5.051958 4.100964 4.023331 1.082899 1.759741 12 C 3.587537 2.709565 3.607656 1.494596 2.146137 13 C 2.818569 2.529340 3.406402 2.459331 2.703486 14 H 2.949458 2.652740 4.189107 3.445260 3.770233 15 H 2.652893 3.005485 2.919140 2.713165 2.554366 16 H 4.189035 2.918914 4.477863 2.202184 3.052208 11 12 13 14 15 11 H 0.000000 12 C 2.153965 0.000000 13 C 3.346831 1.320808 0.000000 14 H 4.247354 2.100254 1.074301 0.000000 15 H 3.719258 2.094697 1.070516 1.816267 0.000000 16 H 2.446783 1.075742 2.076927 2.428213 3.042676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673865 3.9155361 2.4179300 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1275854585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661859795 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 2.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011848380 -0.000420472 -0.002228327 2 1 -0.000564923 -0.000180488 -0.000195078 3 1 -0.000642154 -0.000082455 0.000093022 4 6 0.000380074 0.000129820 -0.001186560 5 6 0.024984303 0.000086364 0.004766629 6 1 0.003565934 0.000321037 0.000843217 7 1 0.000794330 -0.000285669 -0.000281091 8 1 0.000646590 0.000436366 0.000206598 9 6 0.011851801 -0.000416552 0.002230638 10 1 0.000565853 -0.000180259 0.000195222 11 1 0.000642248 -0.000082258 -0.000093137 12 6 -0.000384720 0.000129188 0.001183105 13 6 -0.024982827 0.000075816 -0.004765148 14 1 -0.003566296 0.000319630 -0.000843130 15 1 -0.000793538 -0.000286130 0.000281429 16 1 -0.000648295 0.000436060 -0.000207388 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984303 RMS 0.005808860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82734 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775833 1.227234 0.221229 2 1 0 0.814872 1.281267 1.302298 3 1 0 1.247984 2.113991 -0.183792 4 6 0 1.411667 -0.030656 -0.287407 5 6 0 1.219843 -1.196353 0.300358 6 1 0 1.514002 -2.123279 -0.156282 7 1 0 0.795292 -1.274000 1.280084 8 1 0 1.852394 0.008338 -1.267974 9 6 0 -0.776316 1.226930 -0.221231 10 1 0 -0.815395 1.280928 -1.302300 11 1 0 -1.248808 2.113507 0.183787 12 6 0 -1.411626 -0.031206 0.287436 13 6 0 -1.219403 -1.196808 -0.300384 14 1 0 -1.513151 -2.123866 0.156253 15 1 0 -0.794898 -1.274252 -1.280147 16 1 0 -1.852259 0.007593 1.268053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757690 0.000000 4 C 1.498427 2.145802 2.153378 0.000000 5 C 2.465193 2.703051 3.345679 1.319512 0.000000 6 H 3.451571 3.769240 4.245701 2.099223 1.074357 7 H 2.716197 2.555439 3.718379 2.093526 1.070577 8 H 2.205089 3.050098 2.444286 1.075766 2.076311 9 C 1.613982 2.203628 2.210446 2.524514 3.182610 10 H 2.203640 3.072735 2.490499 2.776701 3.584359 11 H 2.210442 2.490475 2.523705 3.449288 4.130738 12 C 2.524486 2.776657 3.449268 2.881219 2.877909 13 C 3.182612 3.584372 4.130736 2.877952 2.512132 14 H 4.058760 4.281126 5.069411 3.623937 2.889689 15 H 3.313421 3.973797 4.105551 2.720476 2.561883 16 H 3.080622 2.955843 4.019487 3.615817 3.438565 6 7 8 9 10 6 H 0.000000 7 H 1.816856 0.000000 8 H 2.427789 3.042114 0.000000 9 C 4.058778 3.313390 3.080707 0.000000 10 H 4.281130 3.973749 2.955971 1.083121 0.000000 11 H 5.069430 4.105535 4.019553 1.083193 1.757694 12 C 3.623942 2.720363 3.615894 1.498421 2.145797 13 C 2.889743 2.561803 3.438684 2.465176 2.703004 14 H 3.043244 2.704474 4.231029 3.451558 3.769199 15 H 2.704615 3.013883 2.941657 2.716166 2.555358 16 H 4.230965 2.941455 4.489531 2.205086 3.050112 11 12 13 14 15 11 H 0.000000 12 C 2.153380 0.000000 13 C 3.345664 1.319511 0.000000 14 H 4.245699 2.099224 1.074357 0.000000 15 H 3.718339 2.093521 1.070579 1.816859 0.000000 16 H 2.444311 1.075766 2.076314 2.427800 3.042115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705304 3.8675599 2.4008812 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 230.8124023584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665602402 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 2.23D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007271742 -0.000922533 -0.001071186 2 1 -0.000400756 -0.000226195 -0.000090974 3 1 -0.000405770 -0.000074725 0.000139141 4 6 0.001199438 0.000349818 -0.000836735 5 6 0.022293072 0.000321089 0.003904933 6 1 0.003344908 0.000441960 0.000774556 7 1 0.000949208 -0.000322026 -0.000183958 8 1 0.000594826 0.000437428 0.000191161 9 6 0.007274622 -0.000920102 0.001073040 10 1 0.000401456 -0.000225980 0.000091096 11 1 0.000405876 -0.000074607 -0.000139169 12 6 -0.001203061 0.000349050 0.000833911 13 6 -0.022292022 0.000311525 -0.003903773 14 1 -0.003345334 0.000440674 -0.000774489 15 1 -0.000948518 -0.000322569 0.000184272 16 1 -0.000596204 0.000437194 -0.000191827 ------------------------------------------------------------------- Cartesian Forces: Max 0.022293072 RMS 0.004930674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14122 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768224 1.225809 0.220364 2 1 0 0.809721 1.277382 1.301623 3 1 0 1.243083 2.112953 -0.181216 4 6 0 1.413818 -0.029995 -0.288328 5 6 0 1.247983 -1.195770 0.305079 6 1 0 1.565162 -2.117854 -0.145966 7 1 0 0.810358 -1.278897 1.278714 8 1 0 1.861647 0.014964 -1.265441 9 6 0 -0.768704 1.225508 -0.220364 10 1 0 -0.810234 1.277047 -1.301623 11 1 0 -1.243906 2.112471 0.181212 12 6 0 -1.413781 -0.030546 0.288354 13 6 0 -1.247542 -1.196237 -0.305103 14 1 0 -1.564317 -2.118462 0.145939 15 1 0 -0.809953 -1.279157 -1.278773 16 1 0 -1.861532 0.014216 1.265512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756358 0.000000 4 C 1.500867 2.145254 2.152405 0.000000 5 C 2.470099 2.702158 3.344272 1.318585 0.000000 6 H 3.456789 3.767471 4.243196 2.098173 1.074376 7 H 2.719454 2.556382 3.717969 2.092735 1.070696 8 H 2.206657 3.047961 2.441254 1.075789 2.075812 9 C 1.598871 2.193299 2.199177 2.518791 3.194637 10 H 2.193308 3.066128 2.483981 2.771557 3.596188 11 H 2.199175 2.483964 2.513259 3.445885 4.143587 12 C 2.518769 2.771525 3.445869 2.885806 2.905686 13 C 3.194642 3.596205 4.143586 2.905725 2.569040 14 H 4.078043 4.301560 5.088556 3.663273 2.964071 15 H 3.318570 3.977145 4.114122 2.736155 2.598200 16 H 3.078296 2.955078 4.017008 3.625505 3.472114 6 7 8 9 10 6 H 0.000000 7 H 1.817497 0.000000 8 H 2.426941 3.041712 0.000000 9 C 4.078056 3.318541 3.078368 0.000000 10 H 4.301558 3.977097 2.955183 1.083283 0.000000 11 H 5.088572 4.114108 4.017063 1.083413 1.756361 12 C 3.663276 2.736053 3.625573 1.500863 2.145249 13 C 2.964120 2.598126 3.472220 2.470084 2.702114 14 H 3.143064 2.761726 4.275597 3.456778 3.767433 15 H 2.761854 3.027565 2.968565 2.719426 2.556305 16 H 4.275538 2.968385 4.501976 2.206655 3.047975 11 12 13 14 15 11 H 0.000000 12 C 2.152408 0.000000 13 C 3.344258 1.318583 0.000000 14 H 4.243195 2.098174 1.074376 0.000000 15 H 3.717931 2.092731 1.070697 1.817499 0.000000 16 H 2.441279 1.075789 2.075816 2.426952 3.041713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761783 3.8102733 2.3809053 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 230.4039283078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668855760 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004240064 -0.001201661 -0.000269907 2 1 -0.000275460 -0.000254456 -0.000018875 3 1 -0.000234105 -0.000068338 0.000181672 4 6 0.002012542 0.000436179 -0.000528681 5 6 0.019761361 0.000488608 0.003102794 6 1 0.002994079 0.000511751 0.000669097 7 1 0.001027809 -0.000319825 -0.000108892 8 1 0.000538750 0.000412571 0.000163708 9 6 0.004242425 -0.001200173 0.000271354 10 1 0.000275980 -0.000254250 0.000018977 11 1 0.000234208 -0.000068279 -0.000181633 12 6 -0.002015265 0.000435226 0.000526402 13 6 -0.019760659 0.000480029 -0.003101876 14 1 -0.002994536 0.000510637 -0.000669057 15 1 -0.001027218 -0.000320415 0.000109178 16 1 -0.000539848 0.000412394 -0.000164262 ------------------------------------------------------------------- Cartesian Forces: Max 0.019761361 RMS 0.004261996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763149 1.223862 0.220352 2 1 0 0.805566 1.272577 1.301824 3 1 0 1.239844 2.111872 -0.177601 4 6 0 1.417379 -0.029130 -0.288973 5 6 0 1.276357 -1.194890 0.309369 6 1 0 1.616878 -2.111195 -0.136353 7 1 0 0.828524 -1.284218 1.277981 8 1 0 1.871167 0.021996 -1.263059 9 6 0 -0.763626 1.223563 -0.220350 10 1 0 -0.806072 1.272245 -1.301822 11 1 0 -1.240666 2.111391 0.177597 12 6 0 -1.417346 -0.029683 0.288996 13 6 0 -1.275915 -1.195369 -0.309392 14 1 0 -1.616040 -2.111822 0.136327 15 1 0 -0.828109 -1.284488 -1.278036 16 1 0 -1.871070 0.021244 1.263121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755481 0.000000 4 C 1.502471 2.144620 2.151235 0.000000 5 C 2.474201 2.700927 3.342627 1.317915 0.000000 6 H 3.461025 3.765168 4.240065 2.097162 1.074354 7 H 2.722741 2.557009 3.717705 2.092210 1.070860 8 H 2.207418 3.045995 2.438108 1.075816 2.075365 9 C 1.589107 2.186729 2.191989 2.516095 3.207966 10 H 2.186735 3.062083 2.480851 2.768244 3.608213 11 H 2.191987 2.480839 2.505812 3.444520 4.157434 12 C 2.516077 2.768220 3.444507 2.893046 2.934988 13 C 3.207973 3.608233 4.157435 2.935024 2.626206 14 H 4.098096 4.321658 5.108251 3.704068 3.039189 15 H 3.327025 3.982858 4.125852 2.756155 2.637548 16 H 3.077786 2.954948 4.015494 3.636679 3.506411 6 7 8 9 10 6 H 0.000000 7 H 1.818167 0.000000 8 H 2.425826 3.041411 0.000000 9 C 4.098105 3.326996 3.077847 0.000000 10 H 4.321651 3.982812 2.955035 1.083399 0.000000 11 H 5.108263 4.125839 4.015540 1.083590 1.755483 12 C 3.704069 2.756062 3.636737 1.502467 2.144615 13 C 3.039231 2.637481 3.506506 2.474187 2.700888 14 H 3.244397 2.822091 4.321119 3.461015 3.765134 15 H 2.822206 3.045924 2.998869 2.722715 2.556939 16 H 4.321065 2.998709 4.515078 2.207417 3.046008 11 12 13 14 15 11 H 0.000000 12 C 2.151237 0.000000 13 C 3.342614 1.317914 0.000000 14 H 4.240064 2.097163 1.074354 0.000000 15 H 3.717670 2.092206 1.070861 1.818169 0.000000 16 H 2.438132 1.075816 2.075369 2.425836 3.041412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841134 3.7465273 2.3587765 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 229.9243881614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671707757 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.88D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002512832 -0.001349655 0.000215105 2 1 -0.000204039 -0.000268133 0.000023709 3 1 -0.000139840 -0.000060690 0.000213252 4 6 0.002641075 0.000474344 -0.000286892 5 6 0.017452933 0.000596030 0.002412728 6 1 0.002600994 0.000527110 0.000549203 7 1 0.001045499 -0.000293670 -0.000056953 8 1 0.000483533 0.000379264 0.000133405 9 6 0.002514756 -0.001348674 -0.000213991 10 1 0.000204425 -0.000267929 -0.000023626 11 1 0.000139932 -0.000060663 -0.000213171 12 6 -0.002643091 0.000473230 0.000285062 13 6 -0.017452499 0.000588404 -0.002411996 14 1 -0.002601442 0.000526178 -0.000549185 15 1 -0.001045001 -0.000294271 0.000057206 16 1 -0.000484403 0.000379126 -0.000133857 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452933 RMS 0.003738014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76938 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759616 1.221454 0.220994 2 1 0 0.801832 1.266938 1.302708 3 1 0 1.237485 2.110808 -0.172954 4 6 0 1.422286 -0.028086 -0.289357 5 6 0 1.304763 -1.193749 0.313174 6 1 0 1.667719 -2.103659 -0.127798 7 1 0 0.849193 -1.289642 1.277759 8 1 0 1.880811 0.029331 -1.260909 9 6 0 -0.760090 1.221156 -0.220990 10 1 0 -0.802330 1.266611 -1.302704 11 1 0 -1.238305 2.110327 0.172952 12 6 0 -1.422256 -0.028641 0.289376 13 6 0 -1.304321 -1.194240 -0.313196 14 1 0 -1.666889 -2.104306 0.127773 15 1 0 -0.848769 -1.289925 -1.277811 16 1 0 -1.880730 0.028577 1.260963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083745 1.754847 0.000000 4 C 1.503642 2.143997 2.150016 0.000000 5 C 2.477678 2.699463 3.340800 1.317432 0.000000 6 H 3.464489 3.762583 4.236611 2.096269 1.074304 7 H 2.725873 2.557141 3.717311 2.091845 1.071057 8 H 2.207775 3.044338 2.435171 1.075850 2.074968 9 C 1.582675 2.182511 2.187258 2.515561 3.221913 10 H 2.182515 3.059658 2.479889 2.766230 3.619982 11 H 2.187257 2.479881 2.499838 3.444602 4.171783 12 C 2.515548 2.766212 3.444592 2.902818 2.965582 13 C 3.221921 3.620003 4.171785 2.965615 2.683218 14 H 4.117925 4.340547 5.127672 3.745356 3.113552 15 H 3.337716 3.990126 4.139825 2.779743 2.679214 16 H 3.078299 2.954898 4.014359 3.649195 3.541151 6 7 8 9 10 6 H 0.000000 7 H 1.818845 0.000000 8 H 2.424664 3.041177 0.000000 9 C 4.117929 3.337687 3.078349 0.000000 10 H 4.340537 3.990081 2.954970 1.083492 0.000000 11 H 5.127680 4.139812 4.014397 1.083746 1.754849 12 C 3.745354 2.779660 3.649245 1.503639 2.143993 13 C 3.113589 2.679154 3.541236 2.477666 2.699428 14 H 3.344388 2.883889 4.366580 3.464480 3.762553 15 H 2.883991 3.068227 3.031721 2.725851 2.557078 16 H 4.366529 3.031578 4.528690 2.207774 3.044350 11 12 13 14 15 11 H 0.000000 12 C 2.150018 0.000000 13 C 3.340788 1.317431 0.000000 14 H 4.236609 2.096270 1.074304 0.000000 15 H 3.717279 2.091841 1.071058 1.818847 0.000000 16 H 2.435193 1.075850 2.074971 2.424673 3.041178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941656 3.6790562 2.3353034 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 229.4010327075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674219234 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604551 -0.001430491 0.000503220 2 1 -0.000172458 -0.000273377 0.000047847 3 1 -0.000098735 -0.000052992 0.000235482 4 6 0.003011258 0.000500973 -0.000110545 5 6 0.015375829 0.000664540 0.001843107 6 1 0.002224269 0.000506353 0.000433041 7 1 0.001021672 -0.000258024 -0.000024128 8 1 0.000428818 0.000347245 0.000106177 9 6 0.001606135 -0.001429766 -0.000502364 10 1 0.000172752 -0.000273177 -0.000047782 11 1 0.000098814 -0.000052974 -0.000235381 12 6 -0.003012764 0.000499766 0.000109079 13 6 -0.015375593 0.000657813 -0.001842522 14 1 -0.002224681 0.000505584 -0.000433037 15 1 -0.001021259 -0.000258609 0.000024346 16 1 -0.000429507 0.000347135 -0.000106540 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375829 RMS 0.003300560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08361 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756929 1.218604 0.222180 2 1 0 0.798016 1.260472 1.304163 3 1 0 1.235425 2.109788 -0.167242 4 6 0 1.428330 -0.026856 -0.289510 5 6 0 1.333110 -1.192368 0.316486 6 1 0 1.717047 -2.095510 -0.120462 7 1 0 0.871889 -1.294996 1.277929 8 1 0 1.890419 0.036980 -1.259016 9 6 0 -0.757400 1.218307 -0.222175 10 1 0 -0.798508 1.260149 -1.304158 11 1 0 -1.236243 2.109307 0.167242 12 6 0 -1.428302 -0.027413 0.289527 13 6 0 -1.332667 -1.192872 -0.316506 14 1 0 -1.716226 -2.096177 0.120437 15 1 0 -0.871456 -1.295291 -1.277977 16 1 0 -1.890354 0.036223 1.259063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083890 1.754337 0.000000 4 C 1.504585 2.143433 2.148815 0.000000 5 C 2.480658 2.697825 3.338828 1.317087 0.000000 6 H 3.467359 3.759893 4.233046 2.095535 1.074242 7 H 2.728736 2.556670 3.716615 2.091571 1.071275 8 H 2.207935 3.043052 2.432595 1.075892 2.074632 9 C 1.578177 2.179634 2.183829 2.516422 3.236007 10 H 2.179637 3.058141 2.480191 2.764904 3.631132 11 H 2.183828 2.480185 2.494198 3.445542 4.186276 12 C 2.516411 2.764892 3.445535 2.914726 2.997205 13 C 3.236017 3.631154 4.186280 2.997236 2.739898 14 H 4.136981 4.357718 5.146372 3.786604 3.186495 15 H 3.349892 3.998313 4.155387 2.806244 2.722685 16 H 3.079164 2.954344 4.013043 3.662747 3.576116 6 7 8 9 10 6 H 0.000000 7 H 1.819509 0.000000 8 H 2.423609 3.040995 0.000000 9 C 4.136982 3.349863 3.079207 0.000000 10 H 4.357706 3.998270 2.954405 1.083572 0.000000 11 H 5.146376 4.155373 4.013075 1.083890 1.754338 12 C 3.786599 2.806169 3.662791 1.504582 2.143429 13 C 3.186525 2.722631 3.576191 2.480648 2.697795 14 H 3.441714 2.946187 4.411478 3.467352 3.759867 15 H 2.946276 3.093850 3.066473 2.728718 2.556615 16 H 4.411430 3.066347 4.542572 2.207934 3.043062 11 12 13 14 15 11 H 0.000000 12 C 2.148817 0.000000 13 C 3.338817 1.317086 0.000000 14 H 4.233045 2.095536 1.074242 0.000000 15 H 3.716586 2.091568 1.071276 1.819510 0.000000 16 H 2.432614 1.075892 2.074634 2.423617 3.040996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062530 3.6098991 2.3111391 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 228.8566098113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676433594 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129130 -0.001468778 0.000691632 2 1 -0.000162620 -0.000275151 0.000062459 3 1 -0.000083176 -0.000046885 0.000252694 4 6 0.003137959 0.000521756 0.000012893 5 6 0.013518172 0.000707033 0.001381706 6 1 0.001889370 0.000468986 0.000330110 7 1 0.000973436 -0.000221910 -0.000004513 8 1 0.000372918 0.000318743 0.000083444 9 6 0.001130455 -0.001468191 -0.000690976 10 1 0.000162852 -0.000274959 -0.000062409 11 1 0.000083243 -0.000046867 -0.000252591 12 6 -0.003139112 0.000520534 -0.000014061 13 6 -0.013518073 0.000701144 -0.001381239 14 1 -0.001889730 0.000468350 -0.000330113 15 1 -0.000973097 -0.000222459 0.000004697 16 1 -0.000373467 0.000318653 -0.000083732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518172 RMS 0.002919042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39787 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754679 1.215322 0.223888 2 1 0 0.793772 1.253118 1.306167 3 1 0 1.233377 2.108811 -0.160357 4 6 0 1.435244 -0.025429 -0.289462 5 6 0 1.361350 -1.190762 0.319315 6 1 0 1.764674 -2.086906 -0.114406 7 1 0 0.896282 -1.300210 1.278405 8 1 0 1.899778 0.044976 -1.257395 9 6 0 -0.755147 1.215027 -0.223881 10 1 0 -0.794259 1.252800 -1.306160 11 1 0 -1.234193 2.108330 0.160361 12 6 0 -1.435218 -0.025989 0.289477 13 6 0 -1.360907 -1.191278 -0.319334 14 1 0 -1.763861 -2.087590 0.114383 15 1 0 -0.895841 -1.300519 -1.278449 16 1 0 -1.899726 0.044216 1.257437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753897 0.000000 4 C 1.505377 2.142942 2.147649 0.000000 5 C 2.483223 2.696029 3.336712 1.316841 0.000000 6 H 3.469761 3.757185 4.229471 2.094960 1.074177 7 H 2.731293 2.555536 3.715520 2.091352 1.071504 8 H 2.207977 3.042155 2.430432 1.075938 2.074359 9 C 1.574824 2.177533 2.181080 2.518103 3.249991 10 H 2.177535 3.057139 2.481315 2.763734 3.641403 11 H 2.181080 2.481311 2.488325 3.446906 4.200729 12 C 2.518095 2.763725 3.446900 2.928262 3.029584 13 C 3.250003 3.641424 4.200734 3.029613 2.796169 14 H 4.155028 4.372890 5.164174 3.827514 3.257797 15 H 3.363136 4.007005 4.172196 2.835119 2.767636 16 H 3.079866 2.952753 4.011112 3.676924 3.611075 6 7 8 9 10 6 H 0.000000 7 H 1.820142 0.000000 8 H 2.422725 3.040857 0.000000 9 C 4.155026 3.363108 3.079902 0.000000 10 H 4.372876 4.006964 2.952804 1.083644 0.000000 11 H 5.164175 4.172181 4.011139 1.084029 1.753898 12 C 3.827506 2.835050 3.676962 1.505375 2.142939 13 C 3.257822 2.767588 3.611142 2.483216 2.696003 14 H 3.535944 3.008534 4.455542 3.469756 3.757163 15 H 3.008611 3.122372 3.102625 2.731278 2.555488 16 H 4.455497 3.102512 4.556381 2.207977 3.042164 11 12 13 14 15 11 H 0.000000 12 C 2.147651 0.000000 13 C 3.336702 1.316841 0.000000 14 H 4.229469 2.094961 1.074177 0.000000 15 H 3.715496 2.091350 1.071505 1.820143 0.000000 16 H 2.430448 1.075938 2.074362 2.422732 3.040857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203065 3.5404455 2.2867588 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 228.3071113601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678385652 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867289 -0.001470314 0.000831978 2 1 -0.000162619 -0.000275616 0.000071981 3 1 -0.000076466 -0.000042901 0.000267686 4 6 0.003075929 0.000532793 0.000098051 5 6 0.011864089 0.000729040 0.001011772 6 1 0.001601228 0.000426786 0.000242931 7 1 0.000913305 -0.000189217 0.000006933 8 1 0.000315245 0.000292780 0.000064482 9 6 0.000868411 -0.001469817 -0.000831477 10 1 0.000162809 -0.000275439 -0.000071944 11 1 0.000076522 -0.000042880 -0.000267591 12 6 -0.003076840 0.000531620 -0.000098972 13 6 -0.011864080 0.000723917 -0.001011404 14 1 -0.001601532 0.000426257 -0.000242938 15 1 -0.000913029 -0.000189717 -0.000006782 16 1 -0.000315684 0.000292709 -0.000064707 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864089 RMS 0.002579746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71214 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752639 1.211632 0.226143 2 1 0 0.788867 1.244785 1.308742 3 1 0 1.231252 2.107865 -0.152147 4 6 0 1.442759 -0.023802 -0.289237 5 6 0 1.389460 -1.188942 0.321681 6 1 0 1.810603 -2.077932 -0.109660 7 1 0 0.922177 -1.305276 1.279143 8 1 0 1.908620 0.053333 -1.256074 9 6 0 -0.753105 1.211338 -0.226136 10 1 0 -0.789348 1.244472 -1.308734 11 1 0 -1.232067 2.107386 0.152152 12 6 0 -1.442735 -0.024365 0.289249 13 6 0 -1.389018 -1.189469 -0.321699 14 1 0 -1.809798 -2.078633 0.109637 15 1 0 -0.921728 -1.305598 -1.279184 16 1 0 -1.908580 0.052571 1.256110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753513 0.000000 4 C 1.506047 2.142527 2.146517 0.000000 5 C 2.485442 2.694073 3.334439 1.316668 0.000000 6 H 3.471784 3.754499 4.225915 2.094519 1.074114 7 H 2.733564 2.553715 3.713980 2.091171 1.071737 8 H 2.207922 3.041659 2.428701 1.075988 2.074147 9 C 1.572202 2.175924 2.178740 2.520192 3.263745 10 H 2.175925 3.056459 2.483137 2.762280 3.650611 11 H 2.178740 2.483134 2.482043 3.448402 4.215083 12 C 2.520186 2.762274 3.448398 2.942911 3.062454 13 C 3.263757 3.650632 4.215089 3.062481 2.851996 14 H 4.171990 4.385889 5.181051 3.867888 3.327427 15 H 3.377271 4.015962 4.190140 2.865972 2.813889 16 H 3.079990 2.949638 4.008238 3.691260 3.645762 6 7 8 9 10 6 H 0.000000 7 H 1.820734 0.000000 8 H 2.422016 3.040759 0.000000 9 C 4.171985 3.377244 3.080020 0.000000 10 H 4.385874 4.015923 2.949681 1.083711 0.000000 11 H 5.181049 4.190123 4.008260 1.084163 1.753513 12 C 3.867878 2.865909 3.691293 1.506046 2.142525 13 C 3.327447 2.813846 3.645823 2.485436 2.694051 14 H 3.627037 3.070751 4.498564 3.471780 3.754481 15 H 3.070817 3.153573 3.139761 2.733553 2.553675 16 H 4.498521 3.139660 4.569692 2.207922 3.041667 11 12 13 14 15 11 H 0.000000 12 C 2.146518 0.000000 13 C 3.334430 1.316667 0.000000 14 H 4.225913 2.094520 1.074114 0.000000 15 H 3.713959 2.091169 1.071738 1.820735 0.000000 16 H 2.428715 1.075988 2.074149 2.422022 3.040759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362176 3.4716354 2.2624982 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 227.7630035442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680105395 A.U. after 10 cycles Convg = 0.6671D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.73D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713135 -0.001438742 0.000944113 2 1 -0.000166245 -0.000274934 0.000077843 3 1 -0.000071742 -0.000040919 0.000280982 4 6 0.002885494 0.000530922 0.000157470 5 6 0.010396924 0.000734311 0.000717764 6 1 0.001356151 0.000385029 0.000170619 7 1 0.000849279 -0.000160796 0.000013554 8 1 0.000256655 0.000268047 0.000048435 9 6 0.000714089 -0.001438309 -0.000943734 10 1 0.000166408 -0.000274774 -0.000077817 11 1 0.000071788 -0.000040894 -0.000280901 12 6 -0.002886235 0.000529845 -0.000158184 13 6 -0.010396968 0.000729879 -0.000717477 14 1 -0.001356402 0.000384585 -0.000170628 15 1 -0.000849054 -0.000161244 -0.000013433 16 1 -0.000257009 0.000267993 -0.000048608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396968 RMS 0.002276240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02642 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750674 1.207564 0.228991 2 1 0 0.783134 1.235389 1.311923 3 1 0 1.229055 2.106938 -0.142450 4 6 0 1.450625 -0.021980 -0.288848 5 6 0 1.417424 -1.186919 0.323608 6 1 0 1.854895 -2.068642 -0.106244 7 1 0 0.949474 -1.310204 1.280134 8 1 0 1.916651 0.062036 -1.255091 9 6 0 -0.751137 1.207271 -0.228983 10 1 0 -0.783610 1.235081 -1.311914 11 1 0 -1.229869 2.106459 0.142458 12 6 0 -1.450604 -0.022546 0.288858 13 6 0 -1.416982 -1.187458 -0.323625 14 1 0 -1.854097 -2.069359 0.106222 15 1 0 -0.949018 -1.310540 -1.280171 16 1 0 -1.916622 0.061273 1.255122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753181 0.000000 4 C 1.506608 2.142192 2.145418 0.000000 5 C 2.487379 2.691963 3.331994 1.316544 0.000000 6 H 3.473501 3.751865 4.222375 2.094183 1.074052 7 H 2.735612 2.551220 3.711976 2.091023 1.071969 8 H 2.207767 3.041574 2.427422 1.076041 2.073983 9 C 1.570088 2.174665 2.176706 2.522380 3.277219 10 H 2.174666 3.056011 2.485679 2.760194 3.658629 11 H 2.176706 2.485677 2.475375 3.449830 4.229340 12 C 2.522376 2.760190 3.449826 2.958188 3.095571 13 C 3.277232 3.658649 4.229348 3.095597 2.907365 14 H 4.187855 4.396597 5.197030 3.907561 3.395410 15 H 3.392252 4.025054 4.209224 2.898516 2.861371 16 H 3.079187 2.944564 4.004153 3.705284 3.679887 6 7 8 9 10 6 H 0.000000 7 H 1.821279 0.000000 8 H 2.421457 3.040697 0.000000 9 C 4.187848 3.392225 3.079213 0.000000 10 H 4.396582 4.025018 2.944600 1.083775 0.000000 11 H 5.197026 4.209207 4.004172 1.084293 1.753181 12 C 3.907548 2.898459 3.705312 1.506607 2.142190 13 C 3.395426 2.861333 3.679942 2.487375 2.691946 14 H 3.715072 3.132794 4.540326 3.473498 3.751850 15 H 3.132851 3.187387 3.177523 2.735604 2.551187 16 H 4.540285 3.177433 4.582046 2.207767 3.041581 11 12 13 14 15 11 H 0.000000 12 C 2.145418 0.000000 13 C 3.331986 1.316543 0.000000 14 H 4.222372 2.094184 1.074052 0.000000 15 H 3.711958 2.091021 1.071970 1.821280 0.000000 16 H 2.427434 1.076041 2.073984 2.421461 3.040697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538403 3.4041231 2.2385991 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 227.2311739219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681619446 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.71D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617117 -0.001380266 0.001032365 2 1 -0.000170299 -0.000272491 0.000080113 3 1 -0.000067246 -0.000040753 0.000291744 4 6 0.002618325 0.000515660 0.000200123 5 6 0.009099573 0.000727064 0.000486744 6 1 0.001148331 0.000345721 0.000111437 7 1 0.000785818 -0.000136166 0.000017152 8 1 0.000198988 0.000243747 0.000035005 9 6 0.000617928 -0.001379884 -0.001032082 10 1 0.000170442 -0.000272348 -0.000080096 11 1 0.000067284 -0.000040725 -0.000291679 12 6 -0.002618940 0.000514704 -0.000200667 13 6 -0.009099646 0.000723247 -0.000486522 14 1 -0.001148534 0.000345345 -0.000111445 15 1 -0.000785634 -0.000136562 -0.000017058 16 1 -0.000199274 0.000243710 -0.000035134 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099646 RMS 0.002004869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34071 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748695 1.203156 0.232470 2 1 0 0.776459 1.224874 1.315732 3 1 0 1.226818 2.106011 -0.131145 4 6 0 1.458622 -0.019977 -0.288300 5 6 0 1.445227 -1.184702 0.325122 6 1 0 1.897613 -2.059070 -0.104168 7 1 0 0.978128 -1.315000 1.281390 8 1 0 1.923584 0.071045 -1.254482 9 6 0 -0.749156 1.202864 -0.232460 10 1 0 -0.776930 1.224571 -1.315722 11 1 0 -1.227631 2.105533 0.131155 12 6 0 -1.458603 -0.020546 0.288308 13 6 0 -1.444785 -1.185253 -0.325139 14 1 0 -1.896822 -2.059803 0.104147 15 1 0 -0.977666 -1.315350 -1.281425 16 1 0 -1.923565 0.070280 1.254509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752905 0.000000 4 C 1.507067 2.141943 2.144354 0.000000 5 C 2.489098 2.689724 3.329366 1.316454 0.000000 6 H 3.474975 3.749318 4.218837 2.093923 1.073993 7 H 2.737514 2.548099 3.709503 2.090905 1.072197 8 H 2.207502 3.041910 2.426614 1.076096 2.073855 9 C 1.568349 2.173680 2.174951 2.524429 3.290393 10 H 2.173681 3.055744 2.489009 2.757207 3.665372 11 H 2.174951 2.489007 2.468425 3.451042 4.243517 12 C 2.524427 2.757204 3.451039 2.973664 3.128713 13 C 3.290407 3.665391 4.243526 3.128737 2.962264 14 H 4.202633 4.404937 5.212148 3.946379 3.461780 15 H 3.408089 4.034218 4.229492 2.932540 2.910064 16 H 3.077166 2.937170 3.998644 3.718548 3.713153 6 7 8 9 10 6 H 0.000000 7 H 1.821775 0.000000 8 H 2.421009 3.040667 0.000000 9 C 4.202625 3.408063 3.077187 0.000000 10 H 4.404922 4.034184 2.937201 1.083835 0.000000 11 H 5.212143 4.229475 3.998660 1.084419 1.752906 12 C 3.946365 2.932487 3.718572 1.507066 2.141941 13 C 3.461792 2.910031 3.713202 2.489095 2.689710 14 H 3.800149 3.194679 4.580599 3.474973 3.749306 15 H 3.194727 3.223842 3.215598 2.737508 2.548072 16 H 4.580560 3.215517 4.592994 2.207502 3.041916 11 12 13 14 15 11 H 0.000000 12 C 2.144355 0.000000 13 C 3.329359 1.316454 0.000000 14 H 4.218835 2.093924 1.073993 0.000000 15 H 3.709488 2.090904 1.072198 1.821776 0.000000 16 H 2.426624 1.076096 2.073857 2.421012 3.040667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730189 3.3383738 2.2152421 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 226.7163845043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682951715 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.66D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553985 -0.001302434 0.001095057 2 1 -0.000172893 -0.000267607 0.000078488 3 1 -0.000063066 -0.000042279 0.000298701 4 6 0.002314631 0.000488132 0.000231357 5 6 0.007955034 0.000711625 0.000308420 6 1 0.000972254 0.000309620 0.000063913 7 1 0.000724939 -0.000114458 0.000018464 8 1 0.000144477 0.000219546 0.000024363 9 6 0.000554671 -0.001302091 -0.001094850 10 1 0.000173022 -0.000267480 -0.000078479 11 1 0.000063099 -0.000042248 -0.000298650 12 6 -0.002315148 0.000487309 -0.000231763 13 6 -0.007955119 0.000708348 -0.000308250 14 1 -0.000972418 0.000309298 -0.000063921 15 1 -0.000724789 -0.000114807 -0.000018394 16 1 -0.000144708 0.000219524 -0.000024457 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955119 RMS 0.001762943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65499 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746640 1.198444 0.236595 2 1 0 0.768784 1.213224 1.320161 3 1 0 1.224567 2.105060 -0.118176 4 6 0 1.466564 -0.017816 -0.287593 5 6 0 1.472852 -1.182298 0.326258 6 1 0 1.938821 -2.049242 -0.103419 7 1 0 1.008108 -1.319655 1.282933 8 1 0 1.929178 0.080290 -1.254275 9 6 0 -0.747099 1.198154 -0.236585 10 1 0 -0.769249 1.212927 -1.320151 11 1 0 -1.225379 2.104583 0.118188 12 6 0 -1.466547 -0.018388 0.287600 13 6 0 -1.472410 -1.182859 -0.326274 14 1 0 -1.938036 -2.049991 0.103397 15 1 0 -1.007639 -1.320019 -1.282965 16 1 0 -1.929169 0.079524 1.254298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084540 1.752690 0.000000 4 C 1.507432 2.141782 2.143331 0.000000 5 C 2.490653 2.687393 3.326543 1.316385 0.000000 6 H 3.476258 3.746899 4.215282 2.093715 1.073938 7 H 2.739346 2.544433 3.706566 2.090818 1.072419 8 H 2.207115 3.042659 2.426292 1.076155 2.073751 9 C 1.566894 2.172921 2.173469 2.526161 3.303259 10 H 2.172921 3.055617 2.493181 2.753137 3.670801 11 H 2.173469 2.493179 2.461322 3.451926 4.257619 12 C 2.526159 2.753135 3.451924 2.988978 3.161684 13 C 3.303273 3.670819 4.257629 3.161707 3.016681 14 H 4.216344 4.410891 5.226433 3.984208 3.526573 15 H 3.424795 4.043423 4.250959 2.967858 2.959966 16 H 3.073704 2.927211 3.991558 3.730671 3.745290 6 7 8 9 10 6 H 0.000000 7 H 1.822223 0.000000 8 H 2.420634 3.040664 0.000000 9 C 4.216335 3.424770 3.073723 0.000000 10 H 4.410876 4.043391 2.927237 1.083893 0.000000 11 H 5.226426 4.250941 3.991572 1.084541 1.752690 12 C 3.984193 2.967810 3.730692 1.507431 2.141781 13 C 3.526582 2.959937 3.745335 2.490651 2.687381 14 H 3.882370 3.256448 4.619168 3.476257 3.746890 15 H 3.256489 3.262985 3.253703 2.739341 2.544412 16 H 4.619132 3.253631 4.602149 2.207114 3.042664 11 12 13 14 15 11 H 0.000000 12 C 2.143331 0.000000 13 C 3.326536 1.316385 0.000000 14 H 4.215279 2.093715 1.073938 0.000000 15 H 3.706554 2.090817 1.072419 1.822223 0.000000 16 H 2.426300 1.076155 2.073752 2.420637 3.040665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936138 3.2747062 2.1925602 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 226.2219962830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684123644 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-15 1.61D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508989 -0.001212293 0.001128919 2 1 -0.000172764 -0.000259757 0.000072796 3 1 -0.000059649 -0.000045326 0.000300638 4 6 0.002004288 0.000449999 0.000253729 5 6 0.006946959 0.000691603 0.000174719 6 1 0.000823209 0.000277049 0.000027038 7 1 0.000667169 -0.000094844 0.000017684 8 1 0.000095272 0.000195385 0.000016836 9 6 0.000509568 -0.001211981 -0.001128772 10 1 0.000172880 -0.000259644 -0.000072792 11 1 0.000059677 -0.000045293 -0.000300599 12 6 -0.002004723 0.000449308 -0.000254027 13 6 -0.006947049 0.000688791 -0.000174589 14 1 -0.000823341 0.000276773 -0.000027045 15 1 -0.000667046 -0.000095150 -0.000017632 16 1 -0.000095460 0.000195377 -0.000016902 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947049 RMS 0.001547997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96927 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744470 1.193465 0.241348 2 1 0 0.760115 1.200477 1.325161 3 1 0 1.222314 2.104053 -0.103580 4 6 0 1.474307 -0.015525 -0.286730 5 6 0 1.500283 -1.179704 0.327059 6 1 0 1.978595 -2.039178 -0.103934 7 1 0 1.039365 -1.324138 1.284779 8 1 0 1.933272 0.089681 -1.254473 9 6 0 -0.744926 1.193176 -0.241338 10 1 0 -0.760574 1.200186 -1.325150 11 1 0 -1.223124 2.103576 0.103594 12 6 0 -1.474292 -0.016100 0.286736 13 6 0 -1.499841 -1.180276 -0.327075 14 1 0 -1.977816 -2.039941 0.103913 15 1 0 -1.038892 -1.324516 -1.284809 16 1 0 -1.933271 0.088914 1.254493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752535 0.000000 4 C 1.507708 2.141711 2.142348 0.000000 5 C 2.492093 2.685018 3.323518 1.316329 0.000000 6 H 3.477393 3.744646 4.211689 2.093536 1.073887 7 H 2.741174 2.540333 3.703175 2.090761 1.072630 8 H 2.206596 3.043793 2.426460 1.076217 2.073659 9 C 1.565659 2.172353 2.172259 2.527453 3.315810 10 H 2.172354 3.055592 2.498210 2.747902 3.674935 11 H 2.172259 2.498209 2.454199 3.452403 4.271629 12 C 2.527452 2.747901 3.452402 3.003848 3.194323 13 C 3.315824 3.674952 4.271639 3.194344 3.070609 14 H 4.229024 4.414524 5.239901 4.020947 3.589843 15 H 3.442348 4.052648 4.273574 3.004295 3.011063 16 H 3.068679 2.914600 3.982821 3.741372 3.776086 6 7 8 9 10 6 H 0.000000 7 H 1.822624 0.000000 8 H 2.420297 3.040683 0.000000 9 C 4.229014 3.442325 3.068695 0.000000 10 H 4.414510 4.052619 2.914622 1.083948 0.000000 11 H 5.239894 4.273556 3.982833 1.084657 1.752535 12 C 4.020933 3.004252 3.741391 1.507708 2.141709 13 C 3.589850 3.011036 3.776126 2.492092 2.685008 14 H 3.961867 3.318162 4.655868 3.477392 3.744639 15 H 3.318198 3.304836 3.291600 2.741171 2.540316 16 H 4.655835 3.291535 4.609237 2.206596 3.043797 11 12 13 14 15 11 H 0.000000 12 C 2.142348 0.000000 13 C 3.323513 1.316329 0.000000 14 H 4.211686 2.093536 1.073887 0.000000 15 H 3.703164 2.090761 1.072630 1.822625 0.000000 16 H 2.426466 1.076217 2.073659 2.420299 3.040684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155192 3.2133034 2.1706386 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 225.7501454974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685154228 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-15 1.55D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472548 -0.001115508 0.001131145 2 1 -0.000169068 -0.000248598 0.000063256 3 1 -0.000057268 -0.000049563 0.000296601 4 6 0.001708423 0.000402978 0.000268140 5 6 0.006059859 0.000669482 0.000079166 6 1 0.000697172 0.000248099 0.000000042 7 1 0.000612241 -0.000076700 0.000014904 8 1 0.000053104 0.000171342 0.000012597 9 6 0.000473036 -0.001115221 -0.001131043 10 1 0.000169172 -0.000248497 -0.000063256 11 1 0.000057294 -0.000049530 -0.000296572 12 6 -0.001708788 0.000402409 -0.000268355 13 6 -0.006059952 0.000667069 -0.000079067 14 1 -0.000697280 0.000247861 -0.000000048 15 1 -0.000612140 -0.000076969 -0.000014869 16 1 -0.000053257 0.000171346 -0.000012641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059952 RMS 0.001357459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28356 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742166 1.188249 0.246670 2 1 0 0.750532 1.186728 1.330636 3 1 0 1.220050 2.102948 -0.087505 4 6 0 1.481756 -0.013144 -0.285714 5 6 0 1.527514 -1.176914 0.327583 6 1 0 2.017040 -2.028888 -0.105589 7 1 0 1.071825 -1.328392 1.286940 8 1 0 1.935807 0.099108 -1.255056 9 6 0 -0.742620 1.187961 -0.246659 10 1 0 -0.750986 1.186442 -1.330626 11 1 0 -1.220860 2.102473 0.087520 12 6 0 -1.481742 -0.013721 0.285719 13 6 0 -1.527073 -1.177497 -0.327598 14 1 0 -2.016265 -2.029665 0.105568 15 1 0 -1.071346 -1.328783 -1.286968 16 1 0 -1.935814 0.098341 1.255073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141721 2.141406 0.000000 5 C 2.493455 2.682652 3.320291 1.316279 0.000000 6 H 3.478413 3.742589 4.208039 2.093370 1.073840 7 H 2.743049 2.535935 3.699346 2.090733 1.072830 8 H 2.205944 3.045258 2.427109 1.076283 2.073568 9 C 1.564597 2.171950 2.171314 2.528246 3.328048 10 H 2.171950 3.055629 2.504060 2.741529 3.677862 11 H 2.171314 2.504059 2.447177 3.452430 4.285507 12 C 2.528245 2.741528 3.452429 3.018089 3.226515 13 C 3.328060 3.677878 4.285516 3.226535 3.124062 14 H 4.240734 4.416010 5.252571 4.056552 3.651691 15 H 3.460683 4.061883 4.297207 3.041669 3.063318 16 H 3.062083 2.899440 3.972461 3.750499 3.805412 6 7 8 9 10 6 H 0.000000 7 H 1.822982 0.000000 8 H 2.419967 3.040718 0.000000 9 C 4.240724 3.460661 3.062097 0.000000 10 H 4.415996 4.061856 2.899459 1.084000 0.000000 11 H 5.252564 4.297191 3.972471 1.084768 1.752436 12 C 4.056538 3.041630 3.750515 1.507902 2.141720 13 C 3.651696 3.063295 3.805448 2.493454 2.682644 14 H 4.038828 3.379900 4.690613 3.478413 3.742583 15 H 3.379931 3.349357 3.329094 2.743047 2.535921 16 H 4.690582 3.329036 4.614131 2.205943 3.045262 11 12 13 14 15 11 H 0.000000 12 C 2.141406 0.000000 13 C 3.320286 1.316279 0.000000 14 H 4.208035 2.093370 1.073840 0.000000 15 H 3.699337 2.090732 1.072830 1.822983 0.000000 16 H 2.427115 1.076283 2.073568 2.419968 3.040718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386729 3.1542119 2.1495091 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 225.3016621243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686059896 A.U. after 9 cycles Convg = 0.8034D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438217 -0.001016235 0.001100514 2 1 -0.000161360 -0.000233993 0.000050601 3 1 -0.000055868 -0.000054442 0.000286012 4 6 0.001440604 0.000348765 0.000274777 5 6 0.005279063 0.000646647 0.000016295 6 1 0.000590649 0.000222635 -0.000017867 7 1 0.000559559 -0.000059643 0.000010411 8 1 0.000019080 0.000147558 0.000011460 9 6 0.000438630 -0.001015972 -0.001100446 10 1 0.000161454 -0.000233904 -0.000050603 11 1 0.000055893 -0.000054408 -0.000285991 12 6 -0.001440908 0.000348301 -0.000274932 13 6 -0.005279161 0.000644573 -0.000016219 14 1 -0.000590738 0.000222429 0.000017863 15 1 -0.000559477 -0.000059881 -0.000010388 16 1 -0.000019203 0.000147571 -0.000011489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279161 RMS 0.001188550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59784 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739731 1.182825 0.252458 2 1 0 0.740194 1.172128 1.336452 3 1 0 1.217751 2.101700 -0.070206 4 6 0 1.488866 -0.010717 -0.284559 5 6 0 1.554554 -1.173915 0.327907 6 1 0 2.054299 -2.018375 -0.108194 7 1 0 1.105382 -1.332337 1.289422 8 1 0 1.936837 0.108443 -1.255979 9 6 0 -0.740182 1.182539 -0.252447 10 1 0 -0.740642 1.171847 -1.336440 11 1 0 -1.218560 2.101226 0.070223 12 6 0 -1.488854 -0.011297 0.284564 13 6 0 -1.554112 -1.174508 -0.327922 14 1 0 -2.053529 -2.019166 0.108173 15 1 0 -1.104898 -1.332742 -1.289448 16 1 0 -1.936851 0.107676 1.255995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084871 1.752384 0.000000 4 C 1.508024 2.141800 2.140504 0.000000 5 C 2.494765 2.680347 3.316863 1.316229 0.000000 6 H 3.479346 3.740746 4.204316 2.093206 1.073798 7 H 2.745002 2.531386 3.695108 2.090730 1.073016 8 H 2.205163 3.046979 2.428212 1.076352 2.073470 9 C 1.563672 2.171686 2.170615 2.528547 3.339985 10 H 2.171686 3.055688 2.510633 2.734158 3.679752 11 H 2.170615 2.510632 2.440354 3.452003 4.299198 12 C 2.528547 2.734157 3.452003 3.031620 3.258204 13 C 3.339997 3.679766 4.299207 3.258222 3.177092 14 H 4.251572 4.415644 5.264468 4.091047 3.712276 15 H 3.479685 4.071129 4.321648 3.079799 3.116688 16 H 3.054033 2.882030 3.960612 3.758039 3.833240 6 7 8 9 10 6 H 0.000000 7 H 1.823300 0.000000 8 H 2.419621 3.040761 0.000000 9 C 4.251563 3.479665 3.054045 0.000000 10 H 4.415632 4.071105 2.882047 1.084046 0.000000 11 H 5.264461 4.321632 3.960621 1.084871 1.752385 12 C 4.091034 3.079764 3.758054 1.508023 2.141800 13 C 3.712280 3.116668 3.833273 2.494765 2.680341 14 H 4.113523 3.441773 4.723415 3.479345 3.740742 15 H 3.441799 3.396455 3.366049 2.745001 2.531375 16 H 4.723387 3.365997 4.616868 2.205163 3.046981 11 12 13 14 15 11 H 0.000000 12 C 2.140503 0.000000 13 C 3.316858 1.316229 0.000000 14 H 4.204313 2.093206 1.073798 0.000000 15 H 3.695100 2.090730 1.073016 1.823300 0.000000 16 H 2.428217 1.076352 2.073470 2.419622 3.040761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630601 3.0973436 2.1291453 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 224.8759561777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686854482 A.U. after 9 cycles Convg = 0.6168D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-15 1.42D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401787 -0.000917336 0.001038139 2 1 -0.000149630 -0.000216050 0.000036042 3 1 -0.000055089 -0.000059200 0.000268782 4 6 0.001207799 0.000288980 0.000273724 5 6 0.004590685 0.000623704 -0.000018821 6 1 0.000500470 0.000200271 -0.000027727 7 1 0.000508593 -0.000043464 0.000004804 8 1 -0.000006495 0.000124184 0.000012799 9 6 0.000402140 -0.000917097 -0.001038093 10 1 0.000149715 -0.000215971 -0.000036046 11 1 0.000055114 -0.000059167 -0.000268766 12 6 -0.001208047 0.000288605 -0.000273835 13 6 -0.004590789 0.000621918 0.000018880 14 1 -0.000500546 0.000200093 0.000027724 15 1 -0.000508528 -0.000043675 -0.000004790 16 1 0.000006394 0.000124204 -0.000012817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590789 RMS 0.001038384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91214 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737187 1.177217 0.258571 2 1 0 0.729326 1.156877 1.342440 3 1 0 1.215382 2.100258 -0.052040 4 6 0 1.495641 -0.008300 -0.283286 5 6 0 1.581438 -1.170684 0.328125 6 1 0 2.090564 -2.007637 -0.111492 7 1 0 1.139925 -1.335869 1.292237 8 1 0 1.936502 0.117540 -1.257191 9 6 0 -0.737637 1.176932 -0.258560 10 1 0 -0.729768 1.156602 -1.342429 11 1 0 -1.216190 2.099785 0.052057 12 6 0 -1.495631 -0.008882 0.283290 13 6 0 -1.580997 -1.171288 -0.328140 14 1 0 -2.089798 -2.008442 0.111471 15 1 0 -1.139437 -1.336288 -1.292261 16 1 0 -1.936523 0.116774 1.257205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084967 1.752368 0.000000 4 C 1.508082 2.141930 2.139635 0.000000 5 C 2.496044 2.678147 3.313244 1.316177 0.000000 6 H 3.480211 3.739123 4.200509 2.093035 1.073761 7 H 2.747046 2.526835 3.690493 2.090752 1.073187 8 H 2.204270 3.048865 2.429727 1.076423 2.073359 9 C 1.562860 2.171540 2.170130 2.528422 3.351658 10 H 2.171540 3.055728 2.517776 2.726028 3.680854 11 H 2.170130 2.517776 2.433799 3.451160 4.312645 12 C 2.528422 2.726028 3.451160 3.044457 3.289399 13 C 3.351669 3.680867 4.312653 3.289415 3.229810 14 H 4.261679 4.413840 5.275638 4.124533 3.771836 15 H 3.499216 4.080417 4.346627 3.118528 3.171157 16 H 3.044755 2.862836 3.947510 3.764108 3.859636 6 7 8 9 10 6 H 0.000000 7 H 1.823579 0.000000 8 H 2.419243 3.040808 0.000000 9 C 4.261670 3.499197 3.044766 0.000000 10 H 4.413829 4.080395 2.862851 1.084088 0.000000 11 H 5.275632 4.346613 3.947518 1.084967 1.752368 12 C 4.124520 3.118497 3.764120 1.508082 2.141929 13 C 3.771839 3.171138 3.859665 2.496044 2.678142 14 H 4.186303 3.503950 4.754380 3.480211 3.739119 15 H 3.503973 3.446030 3.402389 2.747046 2.526826 16 H 4.754354 3.402342 4.617631 2.204270 3.048868 11 12 13 14 15 11 H 0.000000 12 C 2.139634 0.000000 13 C 3.313239 1.316177 0.000000 14 H 4.200506 2.093035 1.073761 0.000000 15 H 3.690486 2.090752 1.073187 1.823579 0.000000 16 H 2.429731 1.076423 2.073360 2.419244 3.040808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887159 3.0424815 2.1094628 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 224.4709756332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687549518 A.U. after 9 cycles Convg = 0.5267D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.44D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361103 -0.000820607 0.000947601 2 1 -0.000134295 -0.000195195 0.000021077 3 1 -0.000054343 -0.000063036 0.000245410 4 6 0.001011215 0.000225177 0.000265237 5 6 0.003981590 0.000600842 -0.000030917 6 1 0.000423870 0.000180454 -0.000030816 7 1 0.000458936 -0.000028075 -0.000001146 8 1 -0.000024037 0.000101362 0.000015712 9 6 0.000361406 -0.000820394 -0.000947570 10 1 0.000134369 -0.000195127 -0.000021081 11 1 0.000054369 -0.000063003 -0.000245399 12 6 -0.001011413 0.000224875 -0.000265318 13 6 -0.003981701 0.000599302 0.000030963 14 1 -0.000423935 0.000180301 0.000030814 15 1 -0.000458885 -0.000028262 0.000001154 16 1 0.000023957 0.000101386 -0.000015722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981701 RMS 0.000904142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22645 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734579 1.171444 0.264841 2 1 0 0.718212 1.141216 1.348419 3 1 0 1.212911 2.098575 -0.033443 4 6 0 1.502120 -0.005955 -0.281926 5 6 0 1.608222 -1.167194 0.328354 6 1 0 2.126047 -1.996670 -0.115175 7 1 0 1.175349 -1.338853 1.295420 8 1 0 1.935002 0.126231 -1.258644 9 6 0 -0.735027 1.171161 -0.264829 10 1 0 -0.718648 1.140946 -1.348407 11 1 0 -1.213718 2.098104 0.033461 12 6 0 -1.502111 -0.006539 0.281929 13 6 0 -1.607782 -1.167808 -0.328368 14 1 0 -2.125285 -1.997488 0.115155 15 1 0 -1.174857 -1.339287 -1.295444 16 1 0 -1.935029 0.125466 1.258656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085055 1.752371 0.000000 4 C 1.508092 2.142087 2.138792 0.000000 5 C 2.497302 2.676081 3.309443 1.316122 0.000000 6 H 3.481026 3.737704 4.196609 2.092854 1.073727 7 H 2.749176 2.522405 3.685539 2.090794 1.073342 8 H 2.203291 3.050828 2.431599 1.076493 2.073233 9 C 1.562143 2.171490 2.169815 2.527987 3.363122 10 H 2.171490 3.055722 2.525293 2.717457 3.681489 11 H 2.169815 2.525293 2.427551 3.449972 4.325793 12 C 2.527987 2.717457 3.449972 3.056687 3.320158 13 C 3.363132 3.681501 4.325800 3.320172 3.282371 14 H 4.271225 4.411108 5.286148 4.157155 3.830655 15 H 3.519120 4.089818 4.371839 3.157720 3.226742 16 H 3.034558 2.842444 3.933472 3.768906 3.884721 6 7 8 9 10 6 H 0.000000 7 H 1.823823 0.000000 8 H 2.418828 3.040853 0.000000 9 C 4.271217 3.519103 3.034567 0.000000 10 H 4.411098 4.089799 2.842457 1.084123 0.000000 11 H 5.286142 4.371826 3.933479 1.085055 1.752371 12 C 4.157144 3.157692 3.768917 1.508092 2.142087 13 C 3.830658 3.226726 3.884747 2.497302 2.676077 14 H 4.257567 3.566653 4.783663 3.481026 3.737701 15 H 3.566673 3.498006 3.438069 2.749176 2.522397 16 H 4.783640 3.438027 4.616702 2.203291 3.050830 11 12 13 14 15 11 H 0.000000 12 C 2.138792 0.000000 13 C 3.309440 1.316121 0.000000 14 H 4.196606 2.092854 1.073727 0.000000 15 H 3.685533 2.090794 1.073342 1.823823 0.000000 16 H 2.431603 1.076493 2.073233 2.418828 3.040853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157127 2.9893299 2.0903378 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 224.0836113678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688154418 A.U. after 9 cycles Convg = 0.5081D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315684 -0.000727163 0.000834910 2 1 -0.000116190 -0.000172143 0.000007262 3 1 -0.000052977 -0.000065170 0.000216986 4 6 0.000847779 0.000158885 0.000249915 5 6 0.003439924 0.000578090 -0.000024643 6 1 0.000358363 0.000162503 -0.000028665 7 1 0.000410572 -0.000013428 -0.000006618 8 1 -0.000034713 0.000079211 0.000019170 9 6 0.000315946 -0.000726977 -0.000834888 10 1 0.000116255 -0.000172085 -0.000007267 11 1 0.000053004 -0.000065139 -0.000216977 12 6 -0.000847930 0.000158639 -0.000249975 13 6 -0.003440044 0.000576763 0.000024678 14 1 -0.000358421 0.000162371 0.000028664 15 1 -0.000410533 -0.000013595 0.000006621 16 1 0.000034649 0.000079238 -0.000019174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440044 RMS 0.000783397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54077 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731964 1.165527 0.271078 2 1 0 0.707173 1.125408 1.354203 3 1 0 1.210317 2.096609 -0.014902 4 6 0 1.508356 -0.003755 -0.280525 5 6 0 1.634981 -1.163408 0.328732 6 1 0 2.160964 -1.985476 -0.118897 7 1 0 1.211586 -1.341116 1.299052 8 1 0 1.932529 0.134313 -1.260321 9 6 0 -0.732410 1.165246 -0.271067 10 1 0 -0.707603 1.125144 -1.354192 11 1 0 -1.211123 2.096140 0.014920 12 6 0 -1.508349 -0.004340 0.280527 13 6 0 -1.634541 -1.164032 -0.328746 14 1 0 -2.160206 -1.986307 0.118876 15 1 0 -1.211090 -1.341564 -1.299074 16 1 0 -1.932562 0.133551 1.260332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142251 2.137969 0.000000 5 C 2.498540 2.674154 3.305471 1.316064 0.000000 6 H 3.481801 3.736460 4.192608 2.092663 1.073697 7 H 2.751368 2.518177 3.680276 2.090854 1.073482 8 H 2.202259 3.052787 2.433776 1.076563 2.073091 9 C 1.561509 2.171517 2.169619 2.527386 3.374452 10 H 2.171517 3.055650 2.532955 2.708809 3.682038 11 H 2.169619 2.532954 2.421624 3.448537 4.338599 12 C 2.527386 2.708809 3.448537 3.068433 3.350564 13 C 3.374460 3.682049 4.338606 3.350577 3.334974 14 H 4.280406 4.408023 5.296086 4.189079 3.889042 15 H 3.539257 4.099459 4.396970 3.197274 3.283537 16 H 3.023789 2.821488 3.918866 3.772665 3.908624 6 7 8 9 10 6 H 0.000000 7 H 1.824033 0.000000 8 H 2.418375 3.040895 0.000000 9 C 4.280399 3.539243 3.023796 0.000000 10 H 4.408014 4.099442 2.821499 1.084151 0.000000 11 H 5.296081 4.396958 3.918872 1.085136 1.752380 12 C 4.189068 3.197249 3.772675 1.508068 2.142250 13 C 3.889044 3.283523 3.908647 2.498540 2.674150 14 H 4.327707 3.630160 4.811413 3.481802 3.736457 15 H 3.630178 3.552410 3.473047 2.751368 2.518171 16 H 4.811393 3.473011 4.614393 2.202258 3.052788 11 12 13 14 15 11 H 0.000000 12 C 2.137969 0.000000 13 C 3.305467 1.316064 0.000000 14 H 4.192606 2.092663 1.073697 0.000000 15 H 3.680270 2.090854 1.073482 1.824033 0.000000 16 H 2.433780 1.076563 2.073091 2.418375 3.040895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441484 2.9375569 2.0716275 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 223.7101337090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688677179 A.U. after 9 cycles Convg = 0.5292D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266539 -0.000637613 0.000707846 2 1 -0.000096458 -0.000147827 -0.000004085 3 1 -0.000050426 -0.000065048 0.000185097 4 6 0.000711530 0.000091419 0.000228822 5 6 0.002955428 0.000555649 -0.000004696 6 1 0.000301830 0.000145744 -0.000022934 7 1 0.000363868 0.000000542 -0.000011052 8 1 -0.000040237 0.000057805 0.000022355 9 6 0.000266766 -0.000637456 -0.000707830 10 1 0.000096514 -0.000147780 0.000004080 11 1 0.000050451 -0.000065020 -0.000185090 12 6 -0.000711639 0.000091219 -0.000228867 13 6 -0.002955556 0.000554507 0.000004724 14 1 -0.000301881 0.000145632 0.000022933 15 1 -0.000363839 0.000000395 0.000011052 16 1 0.000040187 0.000057832 -0.000022356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955556 RMS 0.000674282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.85506 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729413 1.159489 0.277086 2 1 0 0.696555 1.109739 1.359619 3 1 0 1.207604 2.094328 0.003060 4 6 0 1.514390 -0.001785 -0.279139 5 6 0 1.661790 -1.159280 0.329424 6 1 0 2.195489 -1.974074 -0.122285 7 1 0 1.248621 -1.342429 1.303272 8 1 0 1.929211 0.141532 -1.262255 9 6 0 -0.729856 1.159209 -0.277075 10 1 0 -0.696979 1.109480 -1.359608 11 1 0 -1.208408 2.093861 -0.003041 12 6 0 -1.514385 -0.002373 0.279142 13 6 0 -1.661351 -1.159914 -0.329438 14 1 0 -2.194735 -1.974918 0.122264 15 1 0 -1.248122 -1.342891 -1.303294 16 1 0 -1.929249 0.140772 1.262264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085210 1.752381 0.000000 4 C 1.508023 2.142398 2.137158 0.000000 5 C 2.499751 2.672344 3.301327 1.316005 0.000000 6 H 3.482541 3.735337 4.188499 2.092468 1.073669 7 H 2.753584 2.514175 3.674715 2.090929 1.073607 8 H 2.201210 3.054683 2.436217 1.076630 2.072937 9 C 1.560948 2.171604 2.169487 2.526767 3.385734 10 H 2.171604 3.055509 2.540517 2.700459 3.682919 11 H 2.169487 2.540517 2.416020 3.446969 4.351034 12 C 2.526767 2.700459 3.446969 3.079798 3.380687 13 C 3.385742 3.682928 4.351039 3.380698 3.387825 14 H 4.289419 4.405191 5.305552 4.220425 3.947272 15 H 3.559515 4.109534 4.421722 3.237118 3.341716 16 H 3.012780 2.800575 3.904078 3.775566 3.931397 6 7 8 9 10 6 H 0.000000 7 H 1.824212 0.000000 8 H 2.417897 3.040933 0.000000 9 C 4.289412 3.559502 3.012787 0.000000 10 H 4.405184 4.109519 2.800585 1.084174 0.000000 11 H 5.305547 4.421712 3.904083 1.085210 1.752381 12 C 4.220416 3.237096 3.775575 1.508023 2.142398 13 C 3.947275 3.341704 3.931417 2.499751 2.672342 14 H 4.397029 3.694796 4.837684 3.482541 3.735335 15 H 3.694811 3.609420 3.507227 2.753584 2.514170 16 H 4.837666 3.507196 4.610956 2.201209 3.054685 11 12 13 14 15 11 H 0.000000 12 C 2.137158 0.000000 13 C 3.301324 1.316005 0.000000 14 H 4.188496 2.092468 1.073669 0.000000 15 H 3.674710 2.090929 1.073607 1.824212 0.000000 16 H 2.436220 1.076630 2.072937 2.417897 3.040933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741205 2.8868637 2.0532033 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 223.3469408870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689124907 A.U. after 9 cycles Convg = 0.6695D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215745 -0.000552308 0.000575063 2 1 -0.000076402 -0.000123267 -0.000012045 3 1 -0.000046312 -0.000062385 0.000151619 4 6 0.000595437 0.000023900 0.000203498 5 6 0.002519947 0.000533998 0.000024207 6 1 0.000252614 0.000129554 -0.000015299 7 1 0.000319524 0.000013933 -0.000014325 8 1 -0.000042589 0.000037149 0.000024905 9 6 0.000215941 -0.000552180 -0.000575051 10 1 0.000076448 -0.000123231 0.000012041 11 1 0.000046336 -0.000062360 -0.000151613 12 6 -0.000595505 0.000023737 -0.000203532 13 6 -0.002520081 0.000533022 -0.000024185 14 1 -0.000252659 0.000129460 0.000015299 15 1 -0.000319504 0.000013803 0.000014322 16 1 0.000042552 0.000037176 -0.000024904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520081 RMS 0.000575610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16937 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727002 1.153362 0.282669 2 1 0 0.686709 1.094507 1.364511 3 1 0 1.204808 2.091707 0.019910 4 6 0 1.520227 -0.000151 -0.277841 5 6 0 1.688719 -1.154753 0.330620 6 1 0 2.229726 -1.962508 -0.124956 7 1 0 1.286526 -1.342492 1.308307 8 1 0 1.925040 0.147561 -1.264544 9 6 0 -0.727444 1.153083 -0.282657 10 1 0 -0.687128 1.094253 -1.364500 11 1 0 -1.205612 2.091242 -0.019890 12 6 0 -1.520223 -0.000741 0.277843 13 6 0 -1.688281 -1.155397 -0.330634 14 1 0 -2.228976 -1.963365 0.124936 15 1 0 -1.286026 -1.342969 -1.308327 16 1 0 -1.925082 0.146803 1.264552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085280 1.752366 0.000000 4 C 1.507969 2.142510 2.136356 0.000000 5 C 2.500918 2.670604 3.297001 1.315948 0.000000 6 H 3.483242 3.734267 4.184268 2.092273 1.073642 7 H 2.755773 2.510360 3.668838 2.091019 1.073721 8 H 2.200181 3.056485 2.438905 1.076696 2.072780 9 C 1.560451 2.171733 2.169368 2.526262 3.397066 10 H 2.171733 3.055312 2.547730 2.692762 3.684577 11 H 2.169368 2.547730 2.410749 3.445383 4.363082 12 C 2.526262 2.692762 3.445383 3.090813 3.410548 13 C 3.397072 3.684585 4.363087 3.410558 3.441131 14 H 4.298450 4.403220 5.314651 4.251231 4.005558 15 H 3.579834 4.120320 4.445837 3.277212 3.401570 16 H 3.001801 2.780214 3.889473 3.777662 3.952953 6 7 8 9 10 6 H 0.000000 7 H 1.824360 0.000000 8 H 2.417412 3.040973 0.000000 9 C 4.298445 3.579823 3.001807 0.000000 10 H 4.403214 4.120308 2.780223 1.084191 0.000000 11 H 5.314647 4.445828 3.889478 1.085280 1.752366 12 C 4.251223 3.277193 3.777669 1.507968 2.142510 13 C 4.005560 3.401559 3.952970 2.500918 2.670602 14 H 4.465700 3.760931 4.862356 3.483243 3.734266 15 H 3.760945 3.669441 3.540415 2.755774 2.510356 16 H 4.862341 3.540387 4.606492 2.200180 3.056486 11 12 13 14 15 11 H 0.000000 12 C 2.136356 0.000000 13 C 3.296998 1.315948 0.000000 14 H 4.184266 2.092273 1.073642 0.000000 15 H 3.668834 2.091019 1.073721 1.824360 0.000000 16 H 2.438908 1.076696 2.072780 2.417412 3.040973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057066 2.8370259 2.0349733 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9911227869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689504536 A.U. after 9 cycles Convg = 0.7970D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165979 -0.000471508 0.000444885 2 1 -0.000057286 -0.000099418 -0.000016235 3 1 -0.000040532 -0.000057201 0.000118433 4 6 0.000493162 -0.000043109 0.000176090 5 6 0.002127498 0.000514106 0.000057400 6 1 0.000209530 0.000113500 -0.000007284 7 1 0.000278469 0.000026949 -0.000017061 8 1 -0.000043682 0.000017168 0.000027142 9 6 0.000166146 -0.000471407 -0.000444875 10 1 0.000057323 -0.000099390 0.000016232 11 1 0.000040554 -0.000057179 -0.000118429 12 6 -0.000493193 -0.000043239 -0.000176116 13 6 -0.002127639 0.000513278 -0.000057383 14 1 -0.000209570 0.000113422 0.000007284 15 1 -0.000278458 0.000026835 0.000017056 16 1 0.000043657 0.000017195 -0.000027138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127639 RMS 0.000486839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.48361 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724816 1.147199 0.287627 2 1 0 0.677994 1.080049 1.368739 3 1 0 1.202013 2.088734 0.035087 4 6 0 1.525802 0.001014 -0.276714 5 6 0 1.715795 -1.149765 0.332536 6 1 0 2.263650 -1.950868 -0.126526 7 1 0 1.325440 -1.340923 1.314465 8 1 0 1.919822 0.151967 -1.267357 9 6 0 -0.725255 1.146922 -0.287615 10 1 0 -0.678407 1.079800 -1.368727 11 1 0 -1.202815 2.088270 -0.035067 12 6 0 -1.525799 0.000423 0.276716 13 6 0 -1.715358 -1.150420 -0.332550 14 1 0 -2.262904 -1.951738 0.126505 15 1 0 -1.324938 -1.341415 -1.314484 16 1 0 -1.919868 0.151212 1.267364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084206 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142571 2.135564 0.000000 5 C 2.502020 2.668861 3.292465 1.315894 0.000000 6 H 3.483899 3.733173 4.179901 2.092085 1.073615 7 H 2.757879 2.506639 3.662593 2.091122 1.073826 8 H 2.199205 3.058181 2.441859 1.076760 2.072629 9 C 1.560004 2.171886 2.169218 2.525962 3.408532 10 H 2.171886 3.055085 2.554334 2.686039 3.687474 11 H 2.169218 2.554333 2.405851 3.443890 4.374733 12 C 2.525962 2.686039 3.443890 3.101379 3.440055 13 C 3.408537 3.687480 4.374737 3.440064 3.495019 14 H 4.307650 4.402699 5.323478 4.281369 4.063946 15 H 3.600202 4.132180 4.469087 3.317499 3.463447 16 H 2.991025 2.760779 3.875389 3.778806 3.972970 6 7 8 9 10 6 H 0.000000 7 H 1.824480 0.000000 8 H 2.416946 3.041022 0.000000 9 C 4.307645 3.600192 2.991030 0.000000 10 H 4.402694 4.132169 2.760786 1.084206 0.000000 11 H 5.323474 4.469080 3.875393 1.085348 1.752332 12 C 4.281362 3.317483 3.778813 1.507912 2.142571 13 C 4.063948 3.463438 3.972985 2.502020 2.668860 14 H 4.533621 3.828911 4.885041 3.483899 3.733172 15 H 3.828922 3.733079 3.572237 2.757879 2.506636 16 H 4.885027 3.572214 4.600873 2.199204 3.058182 11 12 13 14 15 11 H 0.000000 12 C 2.135563 0.000000 13 C 3.292462 1.315894 0.000000 14 H 4.179899 2.092085 1.073615 0.000000 15 H 3.662589 2.091122 1.073826 1.824480 0.000000 16 H 2.441861 1.076760 2.072629 2.416946 3.041022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389073 2.7879830 2.0169233 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6413811767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689822952 A.U. after 9 cycles Convg = 0.9682D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.64D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119950 -0.000395652 0.000324364 2 1 -0.000040179 -0.000077079 -0.000016707 3 1 -0.000033236 -0.000049709 0.000087186 4 6 0.000400663 -0.000109205 0.000148949 5 6 0.001774625 0.000497252 0.000090581 6 1 0.000172007 0.000097235 -0.000000161 7 1 0.000241686 0.000039866 -0.000020637 8 1 -0.000045050 -0.000002298 0.000030182 9 6 0.000120090 -0.000395577 -0.000324356 10 1 0.000040208 -0.000077060 0.000016704 11 1 0.000033255 -0.000049691 -0.000087183 12 6 -0.000400657 -0.000109304 -0.000148968 13 6 -0.001774773 0.000496557 -0.000090568 14 1 -0.000172041 0.000097170 0.000000161 15 1 -0.000241684 0.000039766 0.000020630 16 1 0.000045035 -0.000002271 -0.000030176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774773 RMS 0.000408089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79786 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722938 1.141082 0.291768 2 1 0 0.670761 1.066747 1.372179 3 1 0 1.199344 2.085406 0.048014 4 6 0 1.530969 0.001550 -0.275849 5 6 0 1.743002 -1.144249 0.335411 6 1 0 2.297099 -1.939294 -0.126615 7 1 0 1.365578 -1.337248 1.322135 8 1 0 1.913157 0.154205 -1.270926 9 6 0 -0.723375 1.140806 -0.291756 10 1 0 -0.671170 1.066501 -1.372168 11 1 0 -1.200145 2.084944 -0.047993 12 6 0 -1.530966 0.000957 0.275850 13 6 0 -1.742566 -1.144914 -0.335425 14 1 0 -2.296357 -1.940176 0.126594 15 1 0 -1.365075 -1.337755 -1.322153 16 1 0 -1.913206 0.153453 1.270932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507858 2.142568 2.134788 0.000000 5 C 2.503032 2.667038 3.287679 1.315846 0.000000 6 H 3.484500 3.731975 4.175377 2.091913 1.073587 7 H 2.759848 2.502891 3.655897 2.091240 1.073928 8 H 2.198308 3.059785 2.445132 1.076824 2.072500 9 C 1.559591 2.172046 2.169000 2.525911 3.420209 10 H 2.172046 3.054868 2.560060 2.680569 3.692081 11 H 2.169000 2.560059 2.401408 3.442591 4.385977 12 C 2.525911 2.680569 3.442591 3.111241 3.468993 13 C 3.420213 3.692087 4.385981 3.469000 3.549536 14 H 4.317126 4.404187 5.332112 4.310532 4.122320 15 H 3.620659 4.145562 4.491284 3.357910 3.527762 16 H 2.980509 2.742489 3.862116 3.778617 3.990875 6 7 8 9 10 6 H 0.000000 7 H 1.824573 0.000000 8 H 2.416526 3.041092 0.000000 9 C 4.317123 3.620652 2.980513 0.000000 10 H 4.404183 4.145554 2.742495 1.084222 0.000000 11 H 5.332109 4.491278 3.862119 1.085416 1.752278 12 C 4.310526 3.357897 3.778622 1.507858 2.142568 13 C 4.122322 3.527755 3.990888 2.503032 2.667036 14 H 4.600430 3.899052 4.905049 3.484500 3.731974 15 H 3.899061 3.801148 3.602135 2.759848 2.502889 16 H 4.905038 3.602115 4.593702 2.198308 3.059786 11 12 13 14 15 11 H 0.000000 12 C 2.134788 0.000000 13 C 3.287677 1.315846 0.000000 14 H 4.175375 2.091913 1.073587 0.000000 15 H 3.655893 2.091240 1.073928 1.824573 0.000000 16 H 2.445133 1.076824 2.072500 2.416526 3.041092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736271 2.7398361 1.9991184 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2981356630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690087612 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.66D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079854 -0.000325378 0.000218504 2 1 -0.000025778 -0.000056851 -0.000014111 3 1 -0.000024895 -0.000040434 0.000059138 4 6 0.000317095 -0.000174579 0.000124543 5 6 0.001459697 0.000485294 0.000119977 6 1 0.000139882 0.000080682 0.000005274 7 1 0.000210133 0.000053137 -0.000027517 8 1 -0.000047726 -0.000021529 0.000036190 9 6 0.000079969 -0.000325325 -0.000218498 10 1 0.000025799 -0.000056838 0.000014109 11 1 0.000024911 -0.000040421 -0.000059135 12 6 -0.000317055 -0.000174652 -0.000124557 13 6 -0.001459851 0.000484718 -0.000119968 14 1 -0.000139910 0.000080629 -0.000005275 15 1 -0.000210138 0.000053049 0.000027507 16 1 0.000047721 -0.000021502 -0.000036182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459851 RMS 0.000340026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11206 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721453 1.135128 0.294897 2 1 0 0.665363 1.055055 1.374721 3 1 0 1.196973 2.081742 0.058076 4 6 0 1.535502 0.001266 -0.275333 5 6 0 1.770217 -1.138147 0.339480 6 1 0 2.329725 -1.927990 -0.124874 7 1 0 1.407123 -1.330934 1.331718 8 1 0 1.904487 0.153628 -1.275499 9 6 0 -0.721888 1.134853 -0.294885 10 1 0 -0.665767 1.054812 -1.374709 11 1 0 -1.197772 2.081282 -0.058055 12 6 0 -1.535500 0.000672 0.275334 13 6 0 -1.769783 -1.138822 -0.339492 14 1 0 -2.328987 -1.928885 0.124853 15 1 0 -1.406621 -1.331457 -1.331736 16 1 0 -1.904538 0.152879 1.275504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084240 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142496 2.134045 0.000000 5 C 2.503931 2.665063 3.282603 1.315806 0.000000 6 H 3.485031 3.730609 4.170678 2.091759 1.073557 7 H 2.761631 2.499000 3.648656 2.091375 1.074031 8 H 2.197511 3.061317 2.448801 1.076892 2.072405 9 C 1.559191 2.172192 2.168688 2.526106 3.432133 10 H 2.172192 3.054713 2.564617 2.676597 3.698855 11 H 2.168688 2.564617 2.397559 3.441578 4.396785 12 C 2.526106 2.676597 3.441579 3.119981 3.496968 13 C 3.432136 3.698859 4.396787 3.496974 3.604526 14 H 4.326925 4.408197 5.340598 4.338191 4.180288 15 H 3.641247 4.160945 4.512229 3.398268 3.594806 16 H 2.970224 2.725465 3.849937 3.776500 4.005835 6 7 8 9 10 6 H 0.000000 7 H 1.824645 0.000000 8 H 2.416174 3.041196 0.000000 9 C 4.326922 3.641241 2.970228 0.000000 10 H 4.408194 4.160939 2.725469 1.084240 0.000000 11 H 5.340596 4.512224 3.849939 1.085487 1.752212 12 C 4.338187 3.398257 3.776504 1.507806 2.142496 13 C 4.180289 3.594800 4.005845 2.503931 2.665062 14 H 4.665401 3.971472 4.921397 3.485031 3.730608 15 H 3.971479 3.874422 3.629335 2.761631 2.498998 16 H 4.921388 3.629320 4.584352 2.197511 3.061317 11 12 13 14 15 11 H 0.000000 12 C 2.134045 0.000000 13 C 3.282601 1.315806 0.000000 14 H 4.170676 2.091759 1.073557 0.000000 15 H 3.648653 2.091375 1.074031 1.824645 0.000000 16 H 2.448802 1.076892 2.072405 2.416174 3.041196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096006 2.6929217 1.9817285 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9640948569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690306366 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.67D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047107 -0.000261616 0.000130217 2 1 -0.000014369 -0.000039201 -0.000009608 3 1 -0.000016294 -0.000030214 0.000035171 4 6 0.000244530 -0.000238688 0.000104644 5 6 0.001182911 0.000479539 0.000142973 6 1 0.000113218 0.000064003 0.000008820 7 1 0.000184628 0.000067196 -0.000040857 8 1 -0.000052267 -0.000040737 0.000048093 9 6 0.000047199 -0.000261581 -0.000130212 10 1 0.000014384 -0.000039193 0.000009606 11 1 0.000016305 -0.000030205 -0.000035169 12 6 -0.000244457 -0.000238738 -0.000104654 13 6 -0.001183072 0.000479067 -0.000142966 14 1 -0.000113241 0.000063961 -0.000008820 15 1 -0.000184641 0.000067117 0.000040845 16 1 0.000052272 -0.000040708 -0.000048083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183072 RMS 0.000283812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42617 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720436 1.129490 0.296840 2 1 0 0.662108 1.045466 1.376272 3 1 0 1.195091 2.077781 0.064685 4 6 0 1.539128 -0.000028 -0.275233 5 6 0 1.797209 -1.131430 0.344920 6 1 0 2.361026 -1.917217 -0.121031 7 1 0 1.450132 -1.321476 1.343516 8 1 0 1.893222 0.149577 -1.281261 9 6 0 -0.720869 1.129215 -0.296828 10 1 0 -0.662508 1.045225 -1.376261 11 1 0 -1.195889 2.077322 -0.064664 12 6 0 -1.539126 -0.000623 0.275234 13 6 0 -1.796777 -1.132115 -0.344933 14 1 0 -2.360292 -1.918124 0.121010 15 1 0 -1.449631 -1.322016 -1.343533 16 1 0 -1.893274 0.148834 1.281265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085564 1.752143 0.000000 4 C 1.507758 2.142356 2.133353 0.000000 5 C 2.504697 2.662896 3.277211 1.315776 0.000000 6 H 3.485480 3.729038 4.165802 2.091628 1.073527 7 H 2.763190 2.494888 3.640797 2.091530 1.074139 8 H 2.196830 3.062800 2.452943 1.076966 2.072356 9 C 1.558783 2.172304 2.168265 2.526508 3.444281 10 H 2.172304 3.054676 2.567718 2.674326 3.708166 11 H 2.168265 2.567718 2.394477 3.440936 4.407094 12 C 2.526508 2.674325 3.440936 3.127085 3.523452 13 C 3.444284 3.708169 4.407096 3.523456 3.659594 14 H 4.337021 4.415138 5.348942 4.363665 4.237197 15 H 3.661953 4.178726 4.531695 3.438255 3.664583 16 H 2.960111 2.709788 3.839128 3.771767 4.016899 6 7 8 9 10 6 H 0.000000 7 H 1.824701 0.000000 8 H 2.415908 3.041345 0.000000 9 C 4.337019 3.661948 2.960114 0.000000 10 H 4.415135 4.178721 2.709791 1.084267 0.000000 11 H 5.348940 4.531691 3.839130 1.085565 1.752143 12 C 4.363662 3.438247 3.771770 1.507758 2.142356 13 C 4.237197 3.664579 4.016907 2.504697 2.662895 14 H 4.727518 4.045966 4.932964 3.485480 3.729038 15 H 4.045971 3.953335 3.652962 2.763190 2.494887 16 H 4.932957 3.652950 4.572100 2.196830 3.062800 11 12 13 14 15 11 H 0.000000 12 C 2.133353 0.000000 13 C 3.277210 1.315776 0.000000 14 H 4.165800 2.091628 1.073527 0.000000 15 H 3.640795 2.091529 1.074139 1.824701 0.000000 16 H 2.452945 1.076966 2.072356 2.415908 3.041345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463849 2.6477740 1.9650038 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6438183268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690487552 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-15 1.67D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022137 -0.000205244 0.000060622 2 1 -0.000005782 -0.000024509 -0.000005138 3 1 -0.000008600 -0.000020508 0.000015918 4 6 0.000186451 -0.000299901 0.000090044 5 6 0.000945364 0.000480125 0.000158335 6 1 0.000091864 0.000047895 0.000011046 7 1 0.000165661 0.000082179 -0.000063891 8 1 -0.000058802 -0.000059806 0.000069007 9 6 0.000022210 -0.000205224 -0.000060619 10 1 0.000005791 -0.000024506 0.000005137 11 1 0.000008608 -0.000020503 -0.000015917 12 6 -0.000186347 -0.000299934 -0.000090051 13 6 -0.000945534 0.000479744 -0.000158330 14 1 -0.000091881 0.000047860 -0.000011046 15 1 -0.000165682 0.000082107 0.000063877 16 1 0.000058816 -0.000059775 -0.000068995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945534 RMS 0.000240720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 9.74021 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719933 1.124322 0.297494 2 1 0 0.661175 1.038401 1.376790 3 1 0 1.193862 2.073585 0.067429 4 6 0 1.541608 -0.002468 -0.275564 5 6 0 1.823643 -1.124121 0.351778 6 1 0 2.390446 -1.907236 -0.114983 7 1 0 1.494404 -1.308558 1.357565 8 1 0 1.878961 0.141578 -1.288222 9 6 0 -0.720364 1.124048 -0.297482 10 1 0 -0.661573 1.038160 -1.376779 11 1 0 -1.194658 2.073127 -0.067407 12 6 0 -1.541605 -0.003063 0.275565 13 6 0 -1.823213 -1.124817 -0.351790 14 1 0 -2.389715 -1.908154 0.114963 15 1 0 -1.493907 -1.309115 -1.357580 16 1 0 -1.879011 0.140840 1.288225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085652 1.752082 0.000000 4 C 1.507713 2.142159 2.132737 0.000000 5 C 2.505318 2.660542 3.271514 1.315753 0.000000 6 H 3.485841 3.727270 4.160772 2.091519 1.073499 7 H 2.764499 2.490553 3.632309 2.091700 1.074254 8 H 2.196276 3.064243 2.457601 1.077048 2.072354 9 C 1.558349 2.172365 2.167728 2.527060 3.456555 10 H 2.172365 3.054800 2.569140 2.673871 3.720170 11 H 2.167728 2.569140 2.392323 3.440723 4.416815 12 C 2.527060 2.673871 3.440723 3.132083 3.547883 13 C 3.456557 3.720172 4.416816 3.547886 3.714104 14 H 4.347314 4.425191 5.357101 4.386280 4.292223 15 H 3.682658 4.199046 4.549441 3.477418 3.736611 16 H 2.950134 2.695552 3.829934 3.763855 4.023270 6 7 8 9 10 6 H 0.000000 7 H 1.824747 0.000000 8 H 2.415728 3.041539 0.000000 9 C 4.347312 3.682654 2.950136 0.000000 10 H 4.425190 4.199042 2.695554 1.084304 0.000000 11 H 5.357100 4.549438 3.829936 1.085652 1.752082 12 C 4.386277 3.477412 3.763857 1.507713 2.142159 13 C 4.292223 3.736608 4.023276 2.505318 2.660541 14 H 4.785688 4.121887 4.938818 3.485841 3.727269 15 H 4.121892 4.037575 3.672268 2.764499 2.490552 16 H 4.938812 3.672259 4.556361 2.196275 3.064243 11 12 13 14 15 11 H 0.000000 12 C 2.132737 0.000000 13 C 3.271513 1.315753 0.000000 14 H 4.160771 2.091519 1.073499 0.000000 15 H 3.632307 2.091700 1.074254 1.824747 0.000000 16 H 2.457602 1.077048 2.072354 2.415728 3.041539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834229 2.6050269 1.9492209 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3427912429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690639516 A.U. after 10 cycles Convg = 0.2176D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-15 1.64D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004341 -0.000156843 0.000009422 2 1 0.000000522 -0.000013048 -0.000003077 3 1 -0.000003190 -0.000013295 0.000001771 4 6 0.000145162 -0.000354281 0.000080294 5 6 0.000748278 0.000484571 0.000166409 6 1 0.000075091 0.000033586 0.000013068 7 1 0.000152888 0.000097325 -0.000097653 8 1 -0.000066856 -0.000077828 0.000100137 9 6 0.000004397 -0.000156833 -0.000009420 10 1 -0.000000517 -0.000013047 0.000003077 11 1 0.000003195 -0.000013293 -0.000001770 12 6 -0.000145032 -0.000354304 -0.000080299 13 6 -0.000748455 0.000484267 -0.000166405 14 1 -0.000075102 0.000033558 -0.000013068 15 1 -0.000152916 0.000097258 0.000097640 16 1 0.000066878 -0.000077794 -0.000100124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748455 RMS 0.000211185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 10.05417 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719933 1.119728 0.296880 2 1 0 0.662510 1.034039 1.376316 3 1 0 1.193359 2.069225 0.066270 4 6 0 1.542825 -0.006078 -0.276264 5 6 0 1.849190 -1.116300 0.359906 6 1 0 2.417572 -1.898222 -0.106874 7 1 0 1.539503 -1.292203 1.373527 8 1 0 1.861671 0.129547 -1.296144 9 6 0 -0.720362 1.119455 -0.296868 10 1 0 -0.662906 1.033799 -1.376305 11 1 0 -1.194153 2.068767 -0.066248 12 6 0 -1.542822 -0.006674 0.276264 13 6 0 -1.848762 -1.117005 -0.359919 14 1 0 -2.416845 -1.899151 0.106854 15 1 0 -1.539010 -1.292777 -1.373542 16 1 0 -1.861718 0.128817 1.296147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752036 0.000000 4 C 1.507676 2.141921 2.132215 0.000000 5 C 2.505796 2.658055 3.265563 1.315737 0.000000 6 H 3.486119 3.725353 4.155637 2.091431 1.073474 7 H 2.765552 2.486067 3.623249 2.091875 1.074372 8 H 2.195849 3.065639 2.462756 1.077131 2.072388 9 C 1.557879 2.172366 2.167086 2.527700 3.468796 10 H 2.172366 3.055103 2.568823 2.675198 3.734699 11 H 2.167086 2.568823 2.391187 3.440951 4.425855 12 C 2.527700 2.675198 3.440951 3.134726 3.569875 13 C 3.468797 3.734701 4.425856 3.569877 3.767359 14 H 4.357650 4.438194 5.365000 4.405620 4.344645 15 H 3.703150 4.221669 4.565300 3.515299 3.809972 16 H 2.940299 2.682830 3.822470 3.752544 4.024636 6 7 8 9 10 6 H 0.000000 7 H 1.824789 0.000000 8 H 2.415623 3.041761 0.000000 9 C 4.357649 3.703147 2.940301 0.000000 10 H 4.438192 4.221666 2.682832 1.084354 0.000000 11 H 5.364999 4.565298 3.822471 1.085752 1.752036 12 C 4.405618 3.515294 3.752546 1.507676 2.141921 13 C 4.344645 3.809970 4.024640 2.505796 2.658055 14 H 4.839139 4.198277 4.938594 3.486119 3.725353 15 H 4.198280 4.125971 3.686954 2.765552 2.486066 16 H 4.938590 3.686948 4.536915 2.195849 3.065639 11 12 13 14 15 11 H 0.000000 12 C 2.132215 0.000000 13 C 3.265563 1.315737 0.000000 14 H 4.155636 2.091431 1.073474 0.000000 15 H 3.623248 2.091875 1.074372 1.824789 0.000000 16 H 2.462757 1.077131 2.072388 2.415623 3.041761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202409 2.5651861 1.9345809 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0655564538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690769858 A.U. after 10 cycles Convg = 0.2470D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007685 -0.000116664 -0.000025120 2 1 0.000005204 -0.000004828 -0.000005054 3 1 -0.000000958 -0.000010150 -0.000007346 4 6 0.000119811 -0.000396814 0.000074208 5 6 0.000591527 0.000488462 0.000168551 6 1 0.000061783 0.000022408 0.000015879 7 1 0.000144683 0.000110819 -0.000138993 8 1 -0.000075067 -0.000093078 0.000138758 9 6 -0.000007643 -0.000116662 0.000025120 10 1 -0.000005202 -0.000004829 0.000005054 11 1 0.000000962 -0.000010149 0.000007346 12 6 -0.000119661 -0.000396833 -0.000074213 13 6 -0.000591710 0.000488220 -0.000168547 14 1 -0.000061791 0.000022385 -0.000015878 15 1 -0.000144719 0.000110756 0.000138980 16 1 0.000075096 -0.000093042 -0.000138746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591710 RMS 0.000193584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 10.36809 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720366 1.115720 0.295162 2 1 0 0.665805 1.032223 1.374979 3 1 0 1.193535 2.064752 0.061620 4 6 0 1.542838 -0.010753 -0.277201 5 6 0 1.873664 -1.108069 0.369001 6 1 0 2.442321 -1.890187 -0.097070 7 1 0 1.584936 -1.272781 1.390774 8 1 0 1.841706 0.113842 -1.304593 9 6 0 -0.720794 1.115446 -0.295150 10 1 0 -0.666201 1.031982 -1.374968 11 1 0 -1.194327 2.064295 -0.061598 12 6 0 -1.542833 -0.011349 0.277202 13 6 0 -1.873239 -1.108784 -0.369013 14 1 0 -2.441597 -1.891125 0.097049 15 1 0 -1.584450 -1.273373 -1.390789 16 1 0 -1.841747 0.113120 1.304595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141655 2.131792 0.000000 5 C 2.506149 2.655516 3.259426 1.315722 0.000000 6 H 3.486323 3.723361 4.150445 2.091360 1.073453 7 H 2.766366 2.481550 3.613720 2.092039 1.074483 8 H 2.195536 3.066965 2.468342 1.077209 2.072439 9 C 1.557373 2.172306 2.166362 2.528375 3.480852 10 H 2.172306 3.055561 2.566909 2.678104 3.751288 11 H 2.166362 2.566908 2.391040 3.441567 4.434172 12 C 2.528375 2.678104 3.441567 3.135081 3.589384 13 C 3.480853 3.751289 4.434172 3.589385 3.818893 14 H 4.367880 4.453652 5.372560 4.421717 4.394156 15 H 3.723220 4.246044 4.579276 3.551649 3.883649 16 H 2.930629 2.671615 3.816647 3.738027 4.021308 6 7 8 9 10 6 H 0.000000 7 H 1.824824 0.000000 8 H 2.415571 3.041983 0.000000 9 C 4.367879 3.723219 2.930630 0.000000 10 H 4.453651 4.246043 2.671616 1.084414 0.000000 11 H 5.372560 4.579275 3.816648 1.085861 1.752007 12 C 4.421716 3.551647 3.738028 1.507648 2.141655 13 C 4.394156 3.883648 4.021311 2.506149 2.655516 14 H 4.887775 4.274229 4.932664 3.486323 3.723361 15 H 4.274231 4.216882 3.697342 2.766366 2.481550 16 H 4.932661 3.697337 4.513944 2.195536 3.066965 11 12 13 14 15 11 H 0.000000 12 C 2.131792 0.000000 13 C 3.259425 1.315722 0.000000 14 H 4.150445 2.091360 1.073453 0.000000 15 H 3.613719 2.092039 1.074483 1.824824 0.000000 16 H 2.468343 1.077209 2.072439 2.415571 3.041983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566818 2.5283990 1.9211172 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8138378859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690884703 A.U. after 10 cycles Convg = 0.2633D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.48D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015540 -0.000084757 -0.000046119 2 1 0.000008722 0.000000525 -0.000010665 3 1 -0.000001621 -0.000011041 -0.000012212 4 6 0.000106732 -0.000424608 0.000070813 5 6 0.000472046 0.000488284 0.000166135 6 1 0.000051029 0.000014953 0.000019609 7 1 0.000138571 0.000120691 -0.000181481 8 1 -0.000081550 -0.000103917 0.000178892 9 6 -0.000015510 -0.000084759 0.000046119 10 1 -0.000008723 0.000000522 0.000010665 11 1 0.000001625 -0.000011041 0.000012212 12 6 -0.000106569 -0.000424628 -0.000070817 13 6 -0.000472232 0.000488091 -0.000166131 14 1 -0.000051034 0.000014934 -0.000019608 15 1 -0.000138612 0.000120631 0.000181470 16 1 0.000081585 -0.000103880 -0.000178882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488284 RMS 0.000184268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.68220 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721128 1.112213 0.292588 2 1 0 0.670611 1.032531 1.372955 3 1 0 1.194257 2.060183 0.054173 4 6 0 1.541835 -0.016313 -0.278217 5 6 0 1.897099 -1.099513 0.378712 6 1 0 2.464960 -1.882981 -0.086022 7 1 0 1.630378 -1.250824 1.408610 8 1 0 1.819614 0.095082 -1.313084 9 6 0 -0.721555 1.111939 -0.292576 10 1 0 -0.671007 1.032288 -1.372944 11 1 0 -1.195048 2.059725 -0.054150 12 6 0 -1.541828 -0.016908 0.278217 13 6 0 -1.896678 -1.100237 -0.378724 14 1 0 -2.464238 -1.883928 0.086001 15 1 0 -1.629899 -1.251434 -1.408624 16 1 0 -1.819649 0.094369 1.313085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085974 1.751988 0.000000 4 C 1.507629 2.141372 2.131461 0.000000 5 C 2.506403 2.653000 3.253151 1.315710 0.000000 6 H 3.486471 3.721359 4.145224 2.091304 1.073436 7 H 2.766981 2.477123 3.603813 2.092187 1.074582 8 H 2.195314 3.068195 2.474284 1.077274 2.072495 9 C 1.556840 2.172194 2.165580 2.529049 3.492635 10 H 2.172194 3.056125 2.563677 2.682286 3.769357 11 H 2.165580 2.563677 2.391759 3.442479 4.441793 12 C 2.529049 2.682286 3.442479 3.133463 3.606710 13 C 3.492636 3.769357 4.441794 3.606711 3.868651 14 H 4.377909 4.470935 5.379740 4.435003 4.440974 15 H 3.742763 4.271537 4.591562 3.586536 3.956940 16 H 2.921124 2.661790 3.812205 3.720761 4.014053 6 7 8 9 10 6 H 0.000000 7 H 1.824849 0.000000 8 H 2.415551 3.042185 0.000000 9 C 4.377909 3.742762 2.921125 0.000000 10 H 4.470934 4.271536 2.661791 1.084479 0.000000 11 H 5.379740 4.591561 3.812206 1.085974 1.751988 12 C 4.435003 3.586534 3.720762 1.507629 2.141372 13 C 4.440974 3.956938 4.014055 2.506403 2.653000 14 H 4.932198 4.349251 4.921921 3.486471 3.721359 15 H 4.349253 4.308853 3.704237 2.766981 2.477122 16 H 4.921919 3.704234 4.487872 2.195314 3.068195 11 12 13 14 15 11 H 0.000000 12 C 2.131461 0.000000 13 C 3.253151 1.315710 0.000000 14 H 4.145224 2.091304 1.073436 0.000000 15 H 3.603813 2.092187 1.074581 1.824849 0.000000 16 H 2.474284 1.077274 2.072495 2.415551 3.042185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1929923 2.4943997 1.9086846 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5859708281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690988475 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.38D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020487 -0.000060704 -0.000057352 2 1 0.000011259 0.000003676 -0.000017925 3 1 -0.000003957 -0.000014436 -0.000014084 4 6 0.000101811 -0.000439261 0.000069818 5 6 0.000383306 0.000483879 0.000160000 6 1 0.000042400 0.000010730 0.000023603 7 1 0.000132470 0.000126145 -0.000219689 8 1 -0.000084976 -0.000109918 0.000215289 9 6 -0.000020465 -0.000060711 0.000057351 10 1 -0.000011261 0.000003672 0.000017925 11 1 0.000003963 -0.000014435 0.000014084 12 6 -0.000101642 -0.000439285 -0.000069822 13 6 -0.000383492 0.000483724 -0.000159996 14 1 -0.000042404 0.000010715 -0.000023603 15 1 -0.000132515 0.000126088 0.000219681 16 1 0.000085015 -0.000109880 -0.000215281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483879 RMS 0.000179462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.99635 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722112 1.109083 0.289413 2 1 0 0.676467 1.034460 1.370424 3 1 0 1.195367 2.055507 0.044675 4 6 0 1.540050 -0.022561 -0.279164 5 6 0 1.919649 -1.090689 0.388724 6 1 0 2.485912 -1.876388 -0.074154 7 1 0 1.675644 -1.226876 1.426422 8 1 0 1.795975 0.073937 -1.321189 9 6 0 -0.722537 1.108809 -0.289401 10 1 0 -0.676864 1.034215 -1.370412 11 1 0 -1.196155 2.055049 -0.044653 12 6 0 -1.540041 -0.023155 0.279164 13 6 0 -1.919231 -1.091421 -0.388736 14 1 0 -2.485192 -1.877343 0.074133 15 1 0 -1.675174 -1.227503 -1.426435 16 1 0 -1.796002 0.073233 1.321190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141077 2.131208 0.000000 5 C 2.506582 2.650565 3.246769 1.315700 0.000000 6 H 3.486576 3.719400 4.139980 2.091258 1.073421 7 H 2.767439 2.472880 3.593596 2.092315 1.074664 8 H 2.195165 3.069313 2.480512 1.077323 2.072547 9 C 1.556289 2.172040 2.164763 2.529704 3.504111 10 H 2.172040 3.056745 2.559445 2.687435 3.788359 11 H 2.164763 2.559445 2.393189 3.443585 4.448789 12 C 2.529704 2.687435 3.443585 3.130287 3.622305 13 C 3.504111 3.788359 4.448789 3.622305 3.916816 14 H 4.387696 4.489438 5.386528 4.446078 4.485579 15 H 3.761748 4.297571 4.602426 3.620191 4.029427 16 H 2.911777 2.653203 3.808830 3.701291 4.003782 6 7 8 9 10 6 H 0.000000 7 H 1.824863 0.000000 8 H 2.415549 3.042361 0.000000 9 C 4.387696 3.761747 2.911777 0.000000 10 H 4.489438 4.297570 2.653203 1.084544 0.000000 11 H 5.386528 4.602426 3.808831 1.086088 1.751971 12 C 4.446077 3.620190 3.701292 1.507621 2.141077 13 C 4.485579 4.029426 4.003783 2.506582 2.650565 14 H 4.973315 4.423160 4.907423 3.486576 3.719400 15 H 4.423161 4.400770 3.708598 2.767439 2.472879 16 H 4.907422 3.708596 4.459200 2.195165 3.069313 11 12 13 14 15 11 H 0.000000 12 C 2.131208 0.000000 13 C 3.246768 1.315700 0.000000 14 H 4.139979 2.091258 1.073421 0.000000 15 H 3.593595 2.092315 1.074664 1.824863 0.000000 16 H 2.480512 1.077323 2.072547 2.415549 3.042361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296318 2.4627352 1.8970597 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3785713639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691083936 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023367 -0.000043449 -0.000062226 2 1 0.000012895 0.000005312 -0.000024869 3 1 -0.000006726 -0.000018579 -0.000014164 4 6 0.000101607 -0.000443894 0.000070815 5 6 0.000317625 0.000476179 0.000150953 6 1 0.000035674 0.000008707 0.000027134 7 1 0.000125225 0.000127385 -0.000250658 8 1 -0.000084961 -0.000111563 0.000244995 9 6 -0.000023351 -0.000043457 0.000062225 10 1 -0.000012898 0.000005307 0.000024869 11 1 0.000006733 -0.000018576 0.000014164 12 6 -0.000101436 -0.000443923 -0.000070819 13 6 -0.000317808 0.000476051 -0.000150949 14 1 -0.000035677 0.000008693 -0.000027134 15 1 -0.000125271 0.000127331 0.000250652 16 1 0.000085002 -0.000111525 -0.000244990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476179 RMS 0.000176424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 11.31049 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723229 1.106206 0.285849 2 1 0 0.682997 1.037557 1.367532 3 1 0 1.196725 2.050705 0.033760 4 6 0 1.537703 -0.029336 -0.279929 5 6 0 1.941518 -1.081623 0.398807 6 1 0 2.505626 -1.870190 -0.061787 7 1 0 1.720689 -1.201365 1.443767 8 1 0 1.771265 0.050963 -1.328595 9 6 0 -0.723653 1.105931 -0.285837 10 1 0 -0.683394 1.037310 -1.367521 11 1 0 -1.197511 2.050246 -0.033738 12 6 0 -1.537691 -0.029929 0.279929 13 6 0 -1.941103 -1.082363 -0.398818 14 1 0 -2.504909 -1.871151 0.061766 15 1 0 -1.720229 -1.202009 -1.443780 16 1 0 -1.771284 0.050269 1.328596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.086198 1.751951 0.000000 4 C 1.507623 2.140774 2.131019 0.000000 5 C 2.506707 2.648250 3.240286 1.315696 0.000000 6 H 3.486649 3.717516 4.134703 2.091221 1.073407 7 H 2.767776 2.468885 3.583102 2.092430 1.074731 8 H 2.195073 3.070309 2.486982 1.077358 2.072596 9 C 1.555729 2.171858 2.163930 2.530336 3.515290 10 H 2.171858 3.057374 2.554488 2.693300 3.807880 11 H 2.163930 2.554488 2.395187 3.444803 4.455245 12 C 2.530336 2.693299 3.444803 3.125938 3.636632 13 C 3.515291 3.807881 4.455245 3.636632 3.963705 14 H 4.397243 4.508697 5.392943 4.455530 4.528539 15 H 3.780206 4.323728 4.612147 3.652921 4.100977 16 H 2.902572 2.645704 3.806235 3.680093 3.991314 6 7 8 9 10 6 H 0.000000 7 H 1.824868 0.000000 8 H 2.415557 3.042512 0.000000 9 C 4.397242 3.780206 2.902572 0.000000 10 H 4.508697 4.323728 2.645704 1.084606 0.000000 11 H 5.392943 4.612146 3.806235 1.086198 1.751951 12 C 4.455530 3.652920 3.680093 1.507623 2.140774 13 C 4.528539 4.100976 3.991315 2.506707 2.648250 14 H 5.012059 4.496023 4.890122 3.486649 3.717516 15 H 4.496023 4.491976 3.711299 2.767776 2.468884 16 H 4.890121 3.711297 4.428355 2.195073 3.070309 11 12 13 14 15 11 H 0.000000 12 C 2.131019 0.000000 13 C 3.240286 1.315696 0.000000 14 H 4.134703 2.091221 1.073407 0.000000 15 H 3.583102 2.092430 1.074731 1.824868 0.000000 16 H 2.486982 1.077358 2.072596 2.415557 3.042512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671298 2.4329106 1.8860079 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1876684304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691172737 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-15 1.43D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024770 -0.000031415 -0.000063188 2 1 0.000013756 0.000005981 -0.000030514 3 1 -0.000009217 -0.000022386 -0.000013281 4 6 0.000104295 -0.000442349 0.000073510 5 6 0.000267291 0.000466886 0.000139499 6 1 0.000030540 0.000007932 0.000029824 7 1 0.000116608 0.000125375 -0.000274740 8 1 -0.000081967 -0.000109936 0.000268197 9 6 -0.000024759 -0.000031424 0.000063188 10 1 -0.000013758 0.000005975 0.000030515 11 1 0.000009226 -0.000022383 0.000013281 12 6 -0.000104124 -0.000442382 -0.000073514 13 6 -0.000267471 0.000466780 -0.000139494 14 1 -0.000030543 0.000007920 -0.000029823 15 1 -0.000116655 0.000125326 0.000274736 16 1 0.000082008 -0.000109900 -0.000268194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466886 RMS 0.000173897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.62461 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724418 1.103478 0.282049 2 1 0 0.689925 1.041471 1.364390 3 1 0 1.198228 2.045753 0.021898 4 6 0 1.534964 -0.036519 -0.280433 5 6 0 1.962893 -1.072323 0.408805 6 1 0 2.524484 -1.864205 -0.049138 7 1 0 1.765525 -1.174597 1.460353 8 1 0 1.745841 0.026573 -1.335089 9 6 0 -0.724841 1.103203 -0.282037 10 1 0 -0.690324 1.041221 -1.364378 11 1 0 -1.199013 2.045294 -0.021875 12 6 0 -1.534950 -0.037111 0.280433 13 6 0 -1.962482 -1.073071 -0.408817 14 1 0 -2.523768 -1.865174 0.049118 15 1 0 -1.765075 -1.175258 -1.460365 16 1 0 -1.745851 0.025888 1.335089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086304 1.751925 0.000000 4 C 1.507636 2.140467 2.130881 0.000000 5 C 2.506790 2.646076 3.233699 1.315698 0.000000 6 H 3.486698 3.715726 4.129379 2.091191 1.073393 7 H 2.768019 2.465174 3.572343 2.092538 1.074786 8 H 2.195032 3.071183 2.493668 1.077380 2.072643 9 C 1.555168 2.171657 2.163094 2.530947 3.526201 10 H 2.171657 3.057983 2.549015 2.699698 3.827638 11 H 2.163094 2.549015 2.397641 3.446075 4.461241 12 C 2.530947 2.699698 3.446075 3.120728 3.650076 13 C 3.526201 3.827638 4.461241 3.650076 4.009623 14 H 4.406571 4.528393 5.399014 4.463843 4.570352 15 H 3.798187 4.349730 4.620950 3.685000 4.171588 16 H 2.893497 2.639180 3.804199 3.657534 3.977292 6 7 8 9 10 6 H 0.000000 7 H 1.824867 0.000000 8 H 2.415573 3.042645 0.000000 9 C 4.406571 3.798186 2.893497 0.000000 10 H 4.528393 4.349730 2.639180 1.084664 0.000000 11 H 5.399014 4.620950 3.804199 1.086304 1.751925 12 C 4.463842 3.684999 3.657535 1.507636 2.140467 13 C 4.570353 4.171587 3.977293 2.506790 2.646076 14 H 5.049208 4.567989 4.870760 3.486698 3.715726 15 H 4.567989 4.582110 3.713034 2.768019 2.465174 16 H 4.870759 3.713034 4.395653 2.195032 3.071183 11 12 13 14 15 11 H 0.000000 12 C 2.130881 0.000000 13 C 3.233699 1.315698 0.000000 14 H 4.129379 2.091191 1.073393 0.000000 15 H 3.572342 2.092538 1.074786 1.824867 0.000000 16 H 2.493668 1.077380 2.072643 2.415573 3.042645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3059692 2.4045060 1.8753319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0097546186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691255735 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-15 1.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025110 -0.000022998 -0.000061694 2 1 0.000013995 0.000006038 -0.000034699 3 1 -0.000011207 -0.000025462 -0.000011875 4 6 0.000108954 -0.000437057 0.000077443 5 6 0.000226006 0.000456740 0.000125989 6 1 0.000026582 0.000007779 0.000031619 7 1 0.000106721 0.000121008 -0.000293378 8 1 -0.000076659 -0.000105969 0.000286171 9 6 -0.000025102 -0.000023008 0.000061694 10 1 -0.000013997 0.000006033 0.000034699 11 1 0.000011216 -0.000025458 0.000011875 12 6 -0.000108786 -0.000437093 -0.000077447 13 6 -0.000226182 0.000456652 -0.000125985 14 1 -0.000026585 0.000007769 -0.000031619 15 1 -0.000106766 0.000120963 0.000293376 16 1 0.000076699 -0.000105936 -0.000286169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456740 RMS 0.000171347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 11.93870 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725637 1.100823 0.278122 2 1 0 0.697062 1.045950 1.361074 3 1 0 1.199806 2.040631 0.009419 4 6 0 1.531963 -0.044026 -0.280623 5 6 0 1.983920 -1.062792 0.418619 6 1 0 2.542769 -1.858301 -0.036351 7 1 0 1.810171 -1.146782 1.475985 8 1 0 1.719962 0.001060 -1.340528 9 6 0 -0.726059 1.100548 -0.278110 10 1 0 -0.697463 1.045697 -1.361062 11 1 0 -1.200589 2.040171 -0.009396 12 6 0 -1.531946 -0.044617 0.280623 13 6 0 -1.983512 -1.063548 -0.418631 14 1 0 -2.542056 -1.859276 0.036331 15 1 0 -1.809731 -1.147460 -1.475998 16 1 0 -1.719962 0.000385 1.340528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084717 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507660 2.140158 2.130786 0.000000 5 C 2.506840 2.644053 3.226998 1.315708 0.000000 6 H 3.486729 3.714041 4.123993 2.091169 1.073380 7 H 2.768180 2.461765 3.561315 2.092640 1.074833 8 H 2.195038 3.071933 2.500554 1.077392 2.072693 9 C 1.554611 2.171446 2.162264 2.531545 3.536871 10 H 2.171446 3.058549 2.543175 2.706508 3.847441 11 H 2.162264 2.543175 2.400469 3.447359 4.466841 12 C 2.531545 2.706508 3.447359 3.114890 3.662927 13 C 3.536871 3.847441 4.466841 3.662928 4.054812 14 H 4.415707 4.548314 5.404770 4.471379 4.611397 15 H 3.815731 4.375389 4.629007 3.716640 4.241289 16 H 2.884549 2.633558 3.802565 3.633885 3.962196 6 7 8 9 10 6 H 0.000000 7 H 1.824862 0.000000 8 H 2.415597 3.042766 0.000000 9 C 4.415707 3.815731 2.884549 0.000000 10 H 4.548314 4.375389 2.633558 1.084717 0.000000 11 H 5.404770 4.629006 3.802565 1.086406 1.751889 12 C 4.471378 3.716639 3.633885 1.507660 2.140158 13 C 4.611397 4.241289 3.962196 2.506840 2.644053 14 H 5.085344 4.639195 4.849885 3.486729 3.714041 15 H 4.639195 4.670963 3.714321 2.768180 2.461765 16 H 4.849885 3.714321 4.361323 2.195038 3.071933 11 12 13 14 15 11 H 0.000000 12 C 2.130786 0.000000 13 C 3.226998 1.315708 0.000000 14 H 4.123992 2.091169 1.073380 0.000000 15 H 3.561315 2.092640 1.074833 1.824862 0.000000 16 H 2.500554 1.077392 2.072693 2.415597 3.042766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3465448 2.3772067 1.8648840 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8421057596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691333197 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024656 -0.000016880 -0.000058480 2 1 0.000013749 0.000005687 -0.000037609 3 1 -0.000012709 -0.000027764 -0.000010136 4 6 0.000115157 -0.000429061 0.000082079 5 6 0.000189079 0.000445587 0.000110587 6 1 0.000023386 0.000007894 0.000032599 7 1 0.000095675 0.000114858 -0.000307972 8 1 -0.000069577 -0.000100250 0.000300179 9 6 -0.000024650 -0.000016890 0.000058480 10 1 -0.000013751 0.000005682 0.000037609 11 1 0.000012720 -0.000027759 0.000010136 12 6 -0.000114991 -0.000429101 -0.000082084 13 6 -0.000189251 0.000445514 -0.000110582 14 1 -0.000023389 0.000007886 -0.000032599 15 1 -0.000095718 0.000114817 0.000307971 16 1 0.000069615 -0.000100219 -0.000300178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445587 RMS 0.000168506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31456 NET REACTION COORDINATE UP TO THIS POINT = 12.25326 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726858 1.098179 0.274137 2 1 0 0.704286 1.050817 1.357634 3 1 0 1.201411 2.035316 -0.003462 4 6 0 1.528792 -0.051808 -0.280463 5 6 0 2.004738 -1.053014 0.428199 6 1 0 2.560724 -1.852368 -0.023498 7 1 0 1.854710 -1.118025 1.490563 8 1 0 1.693781 -0.025407 -1.344825 9 6 0 -0.727280 1.097903 -0.274125 10 1 0 -0.704689 1.050562 -1.357623 11 1 0 -1.202192 2.034855 0.003484 12 6 0 -1.528772 -0.052398 0.280462 13 6 0 -2.004334 -1.053779 -0.428211 14 1 0 -2.560013 -1.853351 0.023478 15 1 0 -1.854281 -1.118720 -1.490576 16 1 0 -1.693770 -0.026072 1.344825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086502 1.751843 0.000000 4 C 1.507697 2.139850 2.130727 0.000000 5 C 2.506860 2.642183 3.220163 1.315728 0.000000 6 H 3.486744 3.712462 4.118522 2.091155 1.073368 7 H 2.768267 2.458662 3.549995 2.092743 1.074873 8 H 2.195091 3.072563 2.507641 1.077397 2.072748 9 C 1.554062 2.171229 2.161446 2.532141 3.547341 10 H 2.171229 3.059057 2.537067 2.713657 3.867194 11 H 2.161446 2.537067 2.403613 3.448632 4.472104 12 C 2.532141 2.713657 3.448632 3.108591 3.675426 13 C 3.547341 3.867194 4.472104 3.675426 4.099524 14 H 4.424690 4.568349 5.410247 4.478422 4.652020 15 H 3.832901 4.400620 4.636454 3.748047 4.310225 16 H 2.875718 2.628789 3.801220 3.609312 3.946363 6 7 8 9 10 6 H 0.000000 7 H 1.824856 0.000000 8 H 2.415633 3.042883 0.000000 9 C 4.424690 3.832901 2.875718 0.000000 10 H 4.568349 4.400620 2.628789 1.084767 0.000000 11 H 5.410247 4.636454 3.801220 1.086502 1.751843 12 C 4.478422 3.748047 3.609312 1.507697 2.139850 13 C 4.652020 4.310225 3.946363 2.506860 2.642183 14 H 5.120953 4.709865 4.827877 3.486744 3.712462 15 H 4.709865 4.758551 3.715551 2.768267 2.458662 16 H 4.827876 3.715550 4.325473 2.195091 3.072563 11 12 13 14 15 11 H 0.000000 12 C 2.130727 0.000000 13 C 3.220163 1.315728 0.000000 14 H 4.118522 2.091155 1.073368 0.000000 15 H 3.549995 2.092743 1.074873 1.824856 0.000000 16 H 2.507641 1.077397 2.072748 2.415633 3.042883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3892447 2.3507388 1.8545384 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6823096859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691405032 A.U. after 10 cycles Convg = 0.2491D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023571 -0.000011994 -0.000053803 2 1 0.000013116 0.000005028 -0.000039588 3 1 -0.000013855 -0.000029421 -0.000008091 4 6 0.000123343 -0.000419559 0.000087231 5 6 0.000152477 0.000433758 0.000093023 6 1 0.000020593 0.000008080 0.000032889 7 1 0.000083554 0.000107432 -0.000320638 8 1 -0.000061124 -0.000093259 0.000312150 9 6 -0.000023567 -0.000012003 0.000053803 10 1 -0.000013118 0.000005023 0.000039588 11 1 0.000013866 -0.000029416 0.000008091 12 6 -0.000123182 -0.000419604 -0.000087235 13 6 -0.000152644 0.000433699 -0.000093019 14 1 -0.000020596 0.000008073 -0.000032889 15 1 -0.000083595 0.000107396 0.000320637 16 1 0.000061160 -0.000093232 -0.000312149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433758 RMS 0.000165599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 12.56749 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728059 1.095507 0.270161 2 1 0 0.711480 1.055921 1.354123 3 1 0 1.203004 2.029809 -0.016531 4 6 0 1.525538 -0.059800 -0.279927 5 6 0 2.025376 -1.043014 0.437470 6 1 0 2.578468 -1.846346 -0.010681 7 1 0 1.899027 -1.088513 1.503954 8 1 0 1.667526 -0.052596 -1.347897 9 6 0 -0.728479 1.095231 -0.270149 10 1 0 -0.711885 1.055663 -1.354111 11 1 0 -1.203782 2.029347 0.016554 12 6 0 -1.525515 -0.060388 0.279926 13 6 0 -2.024976 -1.043786 -0.437481 14 1 0 -2.577760 -1.847335 0.010660 15 1 0 -1.898609 -1.089225 -1.503966 16 1 0 -1.667506 -0.053250 1.347897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086593 1.751784 0.000000 4 C 1.507747 2.139542 2.130697 0.000000 5 C 2.506849 2.640474 3.213199 1.315753 0.000000 6 H 3.486744 3.710995 4.112969 2.091149 1.073356 7 H 2.768276 2.455873 3.538397 2.092839 1.074906 8 H 2.195188 3.073068 2.514901 1.077392 2.072805 9 C 1.553525 2.171011 2.160645 2.532742 3.557602 10 H 2.171011 3.059494 2.530786 2.721064 3.886747 11 H 2.160645 2.530786 2.407013 3.449873 4.477056 12 C 2.532742 2.721064 3.449873 3.101992 3.687709 13 C 3.557602 3.886747 4.477056 3.687709 4.143777 14 H 4.433520 4.588342 5.415455 4.485173 4.692330 15 H 3.849671 4.425256 4.643364 3.779255 4.378238 16 H 2.867035 2.624857 3.800082 3.584045 3.930125 6 7 8 9 10 6 H 0.000000 7 H 1.824848 0.000000 8 H 2.415678 3.042987 0.000000 9 C 4.433520 3.849671 2.867035 0.000000 10 H 4.588342 4.425256 2.624857 1.084811 0.000000 11 H 5.415455 4.643364 3.800082 1.086593 1.751784 12 C 4.485173 3.779255 3.584045 1.507747 2.139542 13 C 4.692330 4.378238 3.930126 2.506849 2.640474 14 H 5.156272 4.779891 4.805124 3.486744 3.710995 15 H 4.779891 4.844545 3.717026 2.768276 2.455873 16 H 4.805124 3.717026 4.288327 2.195188 3.073068 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.213199 1.315753 0.000000 14 H 4.112969 2.091149 1.073356 0.000000 15 H 3.538397 2.092839 1.074906 1.824848 0.000000 16 H 2.514901 1.077392 2.072805 2.415678 3.042987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4342452 2.3249973 1.8442398 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5292958801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691470482 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021886 -0.000007912 -0.000047759 2 1 0.000012113 0.000004120 -0.000040502 3 1 -0.000014581 -0.000030289 -0.000005808 4 6 0.000132094 -0.000405836 0.000091735 5 6 0.000115159 0.000418135 0.000073671 6 1 0.000017964 0.000008210 0.000032388 7 1 0.000070175 0.000098310 -0.000329102 8 1 -0.000051315 -0.000084679 0.000319903 9 6 -0.000021883 -0.000007921 0.000047759 10 1 -0.000012115 0.000004115 0.000040503 11 1 0.000014593 -0.000030284 0.000005808 12 6 -0.000131938 -0.000405884 -0.000091739 13 6 -0.000115319 0.000418091 -0.000073667 14 1 -0.000017967 0.000008203 -0.000032388 15 1 -0.000070213 0.000098279 0.000329102 16 1 0.000051347 -0.000084656 -0.000319903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418135 RMS 0.000161550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 12.88169 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729224 1.092764 0.266241 2 1 0 0.718563 1.061138 1.350579 3 1 0 1.204557 2.024097 -0.029642 4 6 0 1.522271 -0.067964 -0.278996 5 6 0 2.045924 -1.032782 0.446405 6 1 0 2.596166 -1.840159 0.002057 7 1 0 1.943156 -1.058329 1.516110 8 1 0 1.641330 -0.080378 -1.349706 9 6 0 -0.729643 1.092487 -0.266229 10 1 0 -0.718970 1.060877 -1.350567 11 1 0 -1.205334 2.023634 0.029664 12 6 0 -1.522245 -0.068551 0.278996 13 6 0 -2.045528 -1.033561 -0.446416 14 1 0 -2.595459 -1.841154 -0.002077 15 1 0 -1.942749 -1.059057 -1.516122 16 1 0 -1.641299 -0.081022 1.349705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086678 1.751711 0.000000 4 C 1.507812 2.139236 2.130689 0.000000 5 C 2.506811 2.638924 3.206092 1.315786 0.000000 6 H 3.486732 3.709639 4.107317 2.091152 1.073344 7 H 2.768212 2.453399 3.526503 2.092934 1.074934 8 H 2.195332 3.073450 2.522331 1.077380 2.072868 9 C 1.553003 2.170795 2.159861 2.533362 3.567687 10 H 2.170795 3.059851 2.524399 2.728681 3.906040 11 H 2.159861 2.524399 2.410621 3.451069 4.481744 12 C 2.533362 2.728681 3.451069 3.095227 3.699946 13 C 3.567687 3.906040 4.481744 3.699946 4.187734 14 H 4.442228 4.608223 5.420429 4.491836 4.732552 15 H 3.866082 4.449245 4.649839 3.810395 4.445416 16 H 2.858504 2.621732 3.799082 3.558232 3.913747 6 7 8 9 10 6 H 0.000000 7 H 1.824839 0.000000 8 H 2.415740 3.043088 0.000000 9 C 4.442228 3.866082 2.858504 0.000000 10 H 4.608223 4.449245 2.621732 1.084851 0.000000 11 H 5.420429 4.649839 3.799082 1.086678 1.751711 12 C 4.491836 3.810395 3.558232 1.507812 2.139236 13 C 4.732552 4.445415 3.913747 2.506811 2.638924 14 H 5.191627 4.849405 4.781927 3.486732 3.709639 15 H 4.849406 4.928964 3.719023 2.768212 2.453399 16 H 4.781927 3.719023 4.249997 2.195332 3.073450 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 C 3.206092 1.315786 0.000000 14 H 4.107317 2.091152 1.073344 0.000000 15 H 3.526503 2.092934 1.074934 1.824839 0.000000 16 H 2.522331 1.077380 2.072868 2.415740 3.043088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4818349 2.2998046 1.8339063 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3812539347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691528693 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019674 -0.000003967 -0.000040334 2 1 0.000010791 0.000002996 -0.000040622 3 1 -0.000015010 -0.000030485 -0.000003250 4 6 0.000142582 -0.000389670 0.000095798 5 6 0.000074123 0.000399974 0.000051951 6 1 0.000015295 0.000008180 0.000031163 7 1 0.000055598 0.000087960 -0.000335807 8 1 -0.000040379 -0.000074937 0.000325644 9 6 -0.000019673 -0.000003975 0.000040334 10 1 -0.000010792 0.000002991 0.000040622 11 1 0.000015022 -0.000030480 0.000003250 12 6 -0.000142433 -0.000389723 -0.000095802 13 6 -0.000074276 0.000399945 -0.000051947 14 1 -0.000015298 0.000008174 -0.000031163 15 1 -0.000055632 0.000087935 0.000335807 16 1 0.000040408 -0.000074918 -0.000325644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399974 RMS 0.000157142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 13.19583 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730335 1.089904 0.262431 2 1 0 0.725438 1.066332 1.347050 3 1 0 1.206045 2.018174 -0.042623 4 6 0 1.519074 -0.076256 -0.277657 5 6 0 2.066459 -1.022317 0.454966 6 1 0 2.613977 -1.833730 0.014650 7 1 0 1.987079 -1.027585 1.526976 8 1 0 1.615370 -0.108590 -1.350217 9 6 0 -0.730753 1.089627 -0.262419 10 1 0 -0.725847 1.066068 -1.347039 11 1 0 -1.206819 2.017711 0.042645 12 6 0 -1.519045 -0.076842 0.277656 13 6 0 -2.066067 -1.023105 -0.454978 14 1 0 -2.613273 -1.834732 -0.014670 15 1 0 -1.986685 -1.028330 -1.526987 16 1 0 -1.615328 -0.109225 1.350216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086758 1.751621 0.000000 4 C 1.507891 2.138934 2.130697 0.000000 5 C 2.506746 2.637537 3.198828 1.315826 0.000000 6 H 3.486709 3.708399 4.101551 2.091165 1.073334 7 H 2.768076 2.451244 3.514300 2.093026 1.074958 8 H 2.195521 3.073707 2.529917 1.077360 2.072937 9 C 1.552496 2.170582 2.159096 2.534016 3.577617 10 H 2.170582 3.060122 2.517978 2.736449 3.924990 11 H 2.159096 2.517978 2.414369 3.452214 4.486215 12 C 2.534016 2.736449 3.452214 3.088453 3.712304 13 C 3.577617 3.924990 4.486215 3.712304 4.231521 14 H 4.450843 4.627899 5.425206 4.498633 4.772889 15 H 3.882155 4.472506 4.655969 3.841564 4.511779 16 H 2.850145 2.619376 3.798154 3.532073 3.897534 6 7 8 9 10 6 H 0.000000 7 H 1.824829 0.000000 8 H 2.415820 3.043183 0.000000 9 C 4.450843 3.882155 2.850145 0.000000 10 H 4.627899 4.472506 2.619376 1.084887 0.000000 11 H 5.425206 4.655969 3.798154 1.086758 1.751621 12 C 4.498633 3.841564 3.532073 1.507891 2.138934 13 C 4.772889 4.511779 3.897534 2.506746 2.637537 14 H 5.227332 4.918475 4.758642 3.486709 3.708399 15 H 4.918475 5.011735 3.721823 2.768076 2.451244 16 H 4.758642 3.721823 4.210672 2.195521 3.073707 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.198828 1.315826 0.000000 14 H 4.101551 2.091165 1.073334 0.000000 15 H 3.514300 2.093026 1.074958 1.824829 0.000000 16 H 2.529917 1.077360 2.072937 2.415820 3.043183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5322976 2.2750042 1.8234640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2365910072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691578497 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016939 0.000000138 -0.000031490 2 1 0.000009145 0.000001706 -0.000039803 3 1 -0.000015078 -0.000029857 -0.000000468 4 6 0.000154411 -0.000370100 0.000099015 5 6 0.000028132 0.000377993 0.000027740 6 1 0.000012437 0.000007870 0.000029068 7 1 0.000039763 0.000076304 -0.000339663 8 1 -0.000028381 -0.000064014 0.000328269 9 6 -0.000016939 0.000000132 0.000031490 10 1 -0.000009146 0.000001702 0.000039803 11 1 0.000015090 -0.000029851 0.000000468 12 6 -0.000154268 -0.000370157 -0.000099019 13 6 -0.000028277 0.000377981 -0.000027736 14 1 -0.000012440 0.000007866 -0.000029068 15 1 -0.000039793 0.000076285 0.000339663 16 1 0.000028406 -0.000063999 -0.000328269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377993 RMS 0.000152155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 13.51005 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731372 1.086874 0.258796 2 1 0 0.731991 1.071339 1.343603 3 1 0 1.207436 2.012038 -0.055269 4 6 0 1.516048 -0.084626 -0.275894 5 6 0 2.087077 -1.011614 0.463118 6 1 0 2.632100 -1.826963 0.027021 7 1 0 2.030791 -0.996407 1.536512 8 1 0 1.589855 -0.137050 -1.349415 9 6 0 -0.731789 1.086596 -0.258784 10 1 0 -0.732402 1.071073 -1.343591 11 1 0 -1.208208 2.011574 0.055291 12 6 0 -1.516016 -0.085210 0.275893 13 6 0 -2.086689 -1.012410 -0.463129 14 1 0 -2.631399 -1.827972 -0.027041 15 1 0 -2.030409 -0.997169 -1.536523 16 1 0 -1.589802 -0.137675 1.349413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084918 0.000000 3 H 1.086831 1.751514 0.000000 4 C 1.507986 2.138637 2.130707 0.000000 5 C 2.506658 2.636324 3.191389 1.315873 0.000000 6 H 3.486679 3.707284 4.095651 2.091188 1.073323 7 H 2.767871 2.449422 3.501774 2.093113 1.074976 8 H 2.195752 3.073838 2.537644 1.077331 2.073009 9 C 1.552008 2.170375 2.158345 2.534723 3.587427 10 H 2.170375 3.060303 2.511605 2.744293 3.943507 11 H 2.158345 2.511605 2.418172 3.453304 4.490533 12 C 2.534723 2.744293 3.453304 3.081863 3.724991 13 C 3.587427 3.943507 4.490533 3.724991 4.275308 14 H 4.459400 4.647264 5.429836 4.505829 4.813596 15 H 3.897927 4.494964 4.661875 3.872890 4.577386 16 H 2.841974 2.617723 3.797228 3.505816 3.881847 6 7 8 9 10 6 H 0.000000 7 H 1.824817 0.000000 8 H 2.415917 3.043270 0.000000 9 C 4.459400 3.897927 2.841974 0.000000 10 H 4.647264 4.494964 2.617723 1.084918 0.000000 11 H 5.429836 4.661875 3.797228 1.086831 1.751514 12 C 4.505829 3.872890 3.505816 1.507986 2.138637 13 C 4.813596 4.577386 3.881847 2.506658 2.636324 14 H 5.263776 4.987205 4.735702 3.486679 3.707284 15 H 4.987205 5.092827 3.725738 2.767871 2.449422 16 H 4.735702 3.725738 4.170599 2.195752 3.073838 11 12 13 14 15 11 H 0.000000 12 C 2.130707 0.000000 13 C 3.191389 1.315873 0.000000 14 H 4.095651 2.091188 1.073323 0.000000 15 H 3.501774 2.093113 1.074976 1.824817 0.000000 16 H 2.537644 1.077331 2.073009 2.415917 3.043270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5859852 2.2504073 1.8128240 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0933203323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618537 A.U. after 10 cycles Convg = 0.2640D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013751 0.000004765 -0.000021422 2 1 0.000007206 0.000000344 -0.000037894 3 1 -0.000014707 -0.000028230 0.000002416 4 6 0.000167333 -0.000347127 0.000101188 5 6 -0.000024207 0.000351769 0.000000959 6 1 0.000009243 0.000007140 0.000025976 7 1 0.000022693 0.000063455 -0.000340155 8 1 -0.000015468 -0.000052085 0.000327206 9 6 -0.000013753 0.000004760 0.000021422 10 1 -0.000007206 0.000000341 0.000037894 11 1 0.000014718 -0.000028224 -0.000002417 12 6 -0.000167199 -0.000347190 -0.000101191 13 6 0.000024071 0.000351778 -0.000000955 14 1 -0.000009245 0.000007137 -0.000025976 15 1 -0.000022718 0.000063442 0.000340155 16 1 0.000015488 -0.000052075 -0.000327206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351778 RMS 0.000146816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.82441 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732305 1.083596 0.255433 2 1 0 0.738052 1.075931 1.340334 3 1 0 1.208694 2.005688 -0.067288 4 6 0 1.513330 -0.093003 -0.273693 5 6 0 2.107905 -1.000666 0.470810 6 1 0 2.650799 -1.819722 0.039053 7 1 0 2.074269 -0.964973 1.544678 8 1 0 1.565083 -0.165501 -1.347297 9 6 0 -0.732721 1.083318 -0.255421 10 1 0 -0.738465 1.075662 -1.340323 11 1 0 -1.209463 2.005223 0.067310 12 6 0 -1.513294 -0.093587 0.273692 13 6 0 -2.107521 -1.001469 -0.470821 14 1 0 -2.650101 -1.820739 -0.039073 15 1 0 -2.073898 -0.965752 -1.544689 16 1 0 -1.565019 -0.166116 1.347296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086898 1.751386 0.000000 4 C 1.508098 2.138352 2.130706 0.000000 5 C 2.506553 2.635303 3.183754 1.315924 0.000000 6 H 3.486645 3.706311 4.089589 2.091221 1.073313 7 H 2.767608 2.447962 3.488908 2.093193 1.074988 8 H 2.196021 3.073841 2.545486 1.077293 2.073082 9 C 1.551538 2.170176 2.157603 2.535509 3.597159 10 H 2.170176 3.060397 2.505393 2.752101 3.961460 11 H 2.157603 2.505393 2.421900 3.454336 4.494787 12 C 2.535509 2.752101 3.454336 3.075725 3.738280 13 C 3.597159 3.961460 4.494787 3.738280 4.319316 14 H 4.467948 4.666159 5.434393 4.513787 4.855010 15 H 3.913443 4.516513 4.667716 3.904527 4.642299 16 H 2.834016 2.616652 3.796217 3.479826 3.867179 6 7 8 9 10 6 H 0.000000 7 H 1.824800 0.000000 8 H 2.416029 3.043345 0.000000 9 C 4.467948 3.913443 2.834016 0.000000 10 H 4.666159 4.516513 2.616652 1.084944 0.000000 11 H 5.434393 4.667716 3.796217 1.086898 1.751386 12 C 4.513787 3.904527 3.479826 1.508098 2.138352 13 C 4.855010 4.642299 3.867179 2.506553 2.635303 14 H 5.301476 5.055716 4.713708 3.486645 3.706311 15 H 5.055716 5.172183 3.731159 2.767608 2.447962 16 H 4.713708 3.731159 4.130178 2.196021 3.073841 11 12 13 14 15 11 H 0.000000 12 C 2.130706 0.000000 13 C 3.183754 1.315924 0.000000 14 H 4.089589 2.091221 1.073313 0.000000 15 H 3.488908 2.093193 1.074988 1.824800 0.000000 16 H 2.545486 1.077293 2.073082 2.416029 3.043345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6433501 2.2257742 1.8018726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9488874215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647318 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010258 0.000010298 -0.000010641 2 1 0.000005033 -0.000000906 -0.000034576 3 1 -0.000013721 -0.000025297 0.000005129 4 6 0.000180379 -0.000320668 0.000102226 5 6 -0.000084056 0.000320644 -0.000028336 6 1 0.000005526 0.000005795 0.000021673 7 1 0.000004543 0.000049629 -0.000335618 8 1 -0.000001943 -0.000039475 0.000320801 9 6 -0.000010262 0.000010294 0.000010641 10 1 -0.000005032 -0.000000909 0.000034576 11 1 0.000013731 -0.000025292 -0.000005130 12 6 -0.000180256 -0.000320735 -0.000102229 13 6 0.000083932 0.000320676 0.000028339 14 1 -0.000005528 0.000005793 -0.000021673 15 1 -0.000004562 0.000049624 0.000335618 16 1 0.000001958 -0.000039470 -0.000320801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335618 RMS 0.000141278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 14.13871 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733086 1.079962 0.252495 2 1 0 0.743345 1.079750 1.337412 3 1 0 1.209761 1.999144 -0.078210 4 6 0 1.511129 -0.101272 -0.271036 5 6 0 2.129098 -0.989476 0.477967 6 1 0 2.670439 -1.811817 0.050549 7 1 0 2.117408 -0.933591 1.551439 8 1 0 1.541537 -0.193523 -1.343890 9 6 0 -0.733501 1.079684 -0.252483 10 1 0 -0.743759 1.079480 -1.337400 11 1 0 -1.210528 1.998679 0.078232 12 6 0 -1.511090 -0.101854 0.271035 13 6 0 -2.128718 -0.990288 -0.477978 14 1 0 -2.669744 -1.812841 -0.050569 15 1 0 -2.117049 -0.934386 -1.551449 16 1 0 -1.541463 -0.194130 1.343888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084965 0.000000 3 H 1.086959 1.751232 0.000000 4 C 1.508227 2.138086 2.130669 0.000000 5 C 2.506444 2.634512 3.175904 1.315978 0.000000 6 H 3.486618 3.705519 4.083330 2.091263 1.073304 7 H 2.767309 2.446916 3.475703 2.093262 1.074989 8 H 2.196316 3.073714 2.553392 1.077242 2.073145 9 C 1.551090 2.169986 2.156860 2.536407 3.606862 10 H 2.169986 3.060408 2.499516 2.759679 3.978623 11 H 2.156860 2.499516 2.425340 3.455315 4.499107 12 C 2.536407 2.759679 3.455315 3.070448 3.752555 13 C 3.606862 3.978623 4.499107 3.752554 4.363809 14 H 4.476540 4.684309 5.438984 4.523027 4.897567 15 H 3.928751 4.536972 4.673724 3.936651 4.706520 16 H 2.826309 2.615943 3.795003 3.454695 3.854272 6 7 8 9 10 6 H 0.000000 7 H 1.824772 0.000000 8 H 2.416145 3.043395 0.000000 9 C 4.476540 3.928751 2.826309 0.000000 10 H 4.684309 4.536973 2.615943 1.084965 0.000000 11 H 5.438984 4.673724 3.795003 1.086959 1.751232 12 C 4.523027 3.936651 3.454695 1.508227 2.138086 13 C 4.897567 4.706520 3.854272 2.506444 2.634512 14 H 5.341140 5.124093 4.693587 3.486618 3.705519 15 H 5.124093 5.249623 3.738611 2.767309 2.446916 16 H 4.693587 3.738611 4.090115 2.196316 3.073714 11 12 13 14 15 11 H 0.000000 12 C 2.130669 0.000000 13 C 3.175904 1.315978 0.000000 14 H 4.083330 2.091263 1.073304 0.000000 15 H 3.475703 2.093262 1.074989 1.824772 0.000000 16 H 2.553392 1.077242 2.073145 2.416145 3.043395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7049558 2.2007964 1.7904629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7998756445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663292 A.U. after 10 cycles Convg = 0.2977D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006803 0.000017261 -0.000000310 2 1 0.000002768 -0.000001693 -0.000029330 3 1 -0.000011819 -0.000020579 0.000007126 4 6 0.000191121 -0.000290480 0.000102118 5 6 -0.000152202 0.000283450 -0.000059722 6 1 0.000000975 0.000003590 0.000015861 7 1 -0.000014214 0.000035281 -0.000322570 8 1 0.000011514 -0.000026825 0.000305692 9 6 -0.000006810 0.000017259 0.000000310 10 1 -0.000002767 -0.000001694 0.000029330 11 1 0.000011827 -0.000020574 -0.000007126 12 6 -0.000191009 -0.000290552 -0.000102121 13 6 0.000152093 0.000283508 0.000059724 14 1 -0.000000977 0.000003590 -0.000015861 15 1 0.000014200 0.000035283 0.000322570 16 1 -0.000011504 -0.000026826 -0.000305692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322570 RMS 0.000135447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733153 1.080181 0.252290 2 1 0 0.743714 1.080460 1.337167 3 1 0 1.209923 1.999066 -0.078974 4 6 0 1.510641 -0.101568 -0.270867 5 6 0 2.128595 -0.989399 0.477964 6 1 0 2.669381 -1.812245 0.050849 7 1 0 2.117510 -0.932626 1.550982 8 1 0 1.540397 -0.194692 -1.343268 9 6 0 -0.733567 1.079902 -0.252278 10 1 0 -0.744128 1.080189 -1.337156 11 1 0 -1.210690 1.998601 0.078996 12 6 0 -1.510602 -0.102151 0.270866 13 6 0 -2.128215 -0.990210 -0.477974 14 1 0 -2.668682 -1.813263 -0.050872 15 1 0 -2.117152 -0.933421 -1.550998 16 1 0 -1.540322 -0.195298 1.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751184 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 C 2.506262 2.634472 3.175699 1.315620 0.000000 6 H 3.486501 3.705476 4.083255 2.091075 1.073291 7 H 2.766666 2.446539 3.474953 2.092387 1.074577 8 H 2.196076 3.073345 2.553473 1.076847 2.072298 9 C 1.551082 2.169953 2.156861 2.536274 3.606554 10 H 2.169953 3.060340 2.499134 2.759983 3.978742 11 H 2.156861 2.499134 2.425762 3.455251 4.498682 12 C 2.536274 2.759983 3.455251 3.069427 3.751513 13 C 3.606554 3.978742 4.498683 3.751513 4.362826 14 H 4.476204 4.684520 5.438586 4.521619 4.896150 15 H 3.928191 4.536714 4.672876 3.935937 4.705974 16 H 2.825908 2.616183 3.794976 3.452909 3.852310 6 7 8 9 10 6 H 0.000000 7 H 1.824470 0.000000 8 H 2.415501 3.042086 0.000000 9 C 4.476210 3.928188 2.825909 0.000000 10 H 4.684525 4.536711 2.616183 1.084929 0.000000 11 H 5.438593 4.672874 3.794977 1.086921 1.751185 12 C 4.521624 3.935935 3.452909 1.508215 2.138023 13 C 4.896154 4.705971 3.852311 2.506262 2.634473 14 H 5.339032 5.123387 4.691098 3.486494 3.705469 15 H 5.123392 5.249253 3.737183 2.766668 2.446539 16 H 4.691104 3.737183 4.087576 2.196074 3.073344 11 12 13 14 15 11 H 0.000000 12 C 2.130709 0.000000 13 C 3.175699 1.315621 0.000000 14 H 4.083248 2.091069 1.073283 0.000000 15 H 3.474955 2.092392 1.074583 1.824468 0.000000 16 H 2.553473 1.076846 2.072296 2.415496 3.042090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7051022 2.2018723 1.7910086 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8300833195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664252 A.U. after 8 cycles Convg = 0.2396D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 -0.000007662 -0.000005782 2 1 0.000000898 0.000000607 -0.000000575 3 1 0.000000096 -0.000001312 -0.000001770 4 6 -0.000004050 -0.000016822 0.000005548 5 6 0.000044118 0.000022054 0.000012885 6 1 0.000002716 0.000002461 0.000002572 7 1 0.000007544 0.000005669 0.000001459 8 1 -0.000004151 -0.000004979 0.000001459 9 6 -0.000001560 -0.000007780 0.000005583 10 1 -0.000000905 0.000000582 0.000000784 11 1 -0.000000123 -0.000001237 0.000001798 12 6 0.000004041 -0.000016780 -0.000007079 13 6 -0.000041061 0.000026854 -0.000019358 14 1 -0.000005706 -0.000002089 -0.000000274 15 1 -0.000007546 0.000005506 0.000002918 16 1 0.000004127 -0.000005072 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044118 RMS 0.000011718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000815515 Magnitude of analytic gradient = 0.0000811874 Magnitude of difference = 0.0000019954 Angle between gradients (degrees)= 1.3815 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31495 NET REACTION COORDINATE UP TO THIS POINT = 14.45367 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000811 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00465 0.62855 4 -0.00964 0.94277 5 -0.01550 1.25698 6 -0.02165 1.57116 7 -0.02766 1.88532 8 -0.03323 2.19943 9 -0.03821 2.51344 10 -0.04254 2.82734 11 -0.04628 3.14122 12 -0.04953 3.45523 13 -0.05239 3.76938 14 -0.05490 4.08361 15 -0.05711 4.39787 16 -0.05906 4.71214 17 -0.06078 5.02642 18 -0.06230 5.34071 19 -0.06363 5.65499 20 -0.06480 5.96927 21 -0.06583 6.28356 22 -0.06674 6.59784 23 -0.06753 6.91214 24 -0.06823 7.22645 25 -0.06883 7.54077 26 -0.06936 7.85506 27 -0.06980 8.16937 28 -0.07018 8.48361 29 -0.07050 8.79786 30 -0.07077 9.11206 31 -0.07098 9.42617 32 -0.07117 9.74021 33 -0.07132 10.05417 34 -0.07145 10.36809 35 -0.07156 10.68220 36 -0.07167 10.99635 37 -0.07176 11.31049 38 -0.07185 11.62461 39 -0.07193 11.93870 40 -0.07201 12.25326 41 -0.07208 12.56749 42 -0.07215 12.88169 43 -0.07221 13.19583 44 -0.07226 13.51005 45 -0.07230 13.82441 46 -0.07233 14.13871 47 -0.07234 14.45367 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733153 1.080181 0.252290 2 1 0 0.743714 1.080460 1.337167 3 1 0 1.209923 1.999066 -0.078974 4 6 0 1.510641 -0.101568 -0.270867 5 6 0 2.128595 -0.989399 0.477964 6 1 0 2.669381 -1.812245 0.050849 7 1 0 2.117510 -0.932626 1.550982 8 1 0 1.540397 -0.194692 -1.343268 9 6 0 -0.733567 1.079902 -0.252278 10 1 0 -0.744128 1.080189 -1.337156 11 1 0 -1.210690 1.998601 0.078996 12 6 0 -1.510602 -0.102151 0.270866 13 6 0 -2.128215 -0.990210 -0.477974 14 1 0 -2.668682 -1.813263 -0.050872 15 1 0 -2.117152 -0.933421 -1.550998 16 1 0 -1.540322 -0.195298 1.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751184 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 C 2.506262 2.634472 3.175699 1.315620 0.000000 6 H 3.486501 3.705476 4.083255 2.091075 1.073291 7 H 2.766666 2.446539 3.474953 2.092387 1.074577 8 H 2.196076 3.073345 2.553473 1.076847 2.072298 9 C 1.551082 2.169953 2.156861 2.536274 3.606554 10 H 2.169953 3.060340 2.499134 2.759983 3.978742 11 H 2.156861 2.499134 2.425762 3.455251 4.498682 12 C 2.536274 2.759983 3.455251 3.069427 3.751513 13 C 3.606554 3.978742 4.498683 3.751513 4.362826 14 H 4.476204 4.684520 5.438586 4.521619 4.896150 15 H 3.928191 4.536714 4.672876 3.935937 4.705974 16 H 2.825908 2.616183 3.794976 3.452909 3.852310 6 7 8 9 10 6 H 0.000000 7 H 1.824470 0.000000 8 H 2.415501 3.042086 0.000000 9 C 4.476210 3.928188 2.825909 0.000000 10 H 4.684525 4.536711 2.616183 1.084929 0.000000 11 H 5.438593 4.672874 3.794977 1.086921 1.751185 12 C 4.521624 3.935935 3.452909 1.508215 2.138023 13 C 4.896154 4.705971 3.852311 2.506262 2.634473 14 H 5.339032 5.123387 4.691098 3.486494 3.705469 15 H 5.123392 5.249253 3.737183 2.766668 2.446539 16 H 4.691104 3.737183 4.087576 2.196074 3.073344 11 12 13 14 15 11 H 0.000000 12 C 2.130709 0.000000 13 C 3.175699 1.315621 0.000000 14 H 4.083248 2.091069 1.073283 0.000000 15 H 3.474955 2.092392 1.074583 1.824468 0.000000 16 H 2.553473 1.076846 2.072296 2.415496 3.042090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7051022 2.2018723 1.7910086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59836 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35771 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94701 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72734 1.77106 1.97781 2.18739 2.25876 Alpha virt. eigenvalues -- 2.48884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458835 0.391211 0.387699 0.267382 -0.078367 0.002629 2 H 0.391211 0.500920 -0.023234 -0.050447 0.001949 0.000056 3 H 0.387699 -0.023234 0.503916 -0.048755 0.000600 -0.000064 4 C 0.267382 -0.050447 -0.048755 5.266846 0.548920 -0.051152 5 C -0.078367 0.001949 0.000600 0.548920 5.187321 0.396367 6 H 0.002629 0.000056 -0.000064 -0.051152 0.396367 0.467261 7 H -0.001972 0.002360 0.000077 -0.055036 0.399967 -0.021816 8 H -0.041281 0.002268 -0.000203 0.398168 -0.040249 -0.002167 9 C 0.248152 -0.041211 -0.044979 -0.090591 0.000824 -0.000071 10 H -0.041211 0.002906 -0.001246 -0.001295 0.000086 0.000001 11 H -0.044979 -0.001246 -0.001428 0.003922 -0.000049 0.000001 12 C -0.090591 -0.001295 0.003922 0.001659 0.000718 0.000006 13 C 0.000824 0.000086 -0.000049 0.000718 -0.000061 0.000005 14 H -0.000071 0.000001 0.000001 0.000006 0.000005 0.000000 15 H 0.000000 0.000004 0.000000 0.000031 0.000000 0.000000 16 H -0.000367 0.001947 -0.000026 0.000176 0.000054 0.000001 7 8 9 10 11 12 1 C -0.001972 -0.041281 0.248152 -0.041211 -0.044979 -0.090591 2 H 0.002360 0.002268 -0.041211 0.002906 -0.001246 -0.001295 3 H 0.000077 -0.000203 -0.044979 -0.001246 -0.001428 0.003922 4 C -0.055036 0.398168 -0.090591 -0.001295 0.003922 0.001659 5 C 0.399967 -0.040249 0.000824 0.000086 -0.000049 0.000718 6 H -0.021816 -0.002167 -0.000071 0.000001 0.000001 0.000006 7 H 0.471943 0.002329 0.000000 0.000004 0.000000 0.000031 8 H 0.002329 0.461296 -0.000367 0.001947 -0.000026 0.000176 9 C 0.000000 -0.000367 5.458834 0.391211 0.387699 0.267382 10 H 0.000004 0.001947 0.391211 0.500920 -0.023234 -0.050447 11 H 0.000000 -0.000026 0.387699 -0.023234 0.503916 -0.048755 12 C 0.000031 0.000176 0.267382 -0.050447 -0.048755 5.266846 13 C 0.000000 0.000054 -0.078366 0.001949 0.000600 0.548921 14 H 0.000000 0.000001 0.002629 0.000056 -0.000064 -0.051152 15 H 0.000000 0.000029 -0.001972 0.002360 0.000077 -0.055036 16 H 0.000029 0.000018 -0.041281 0.002268 -0.000203 0.398168 13 14 15 16 1 C 0.000824 -0.000071 0.000000 -0.000367 2 H 0.000086 0.000001 0.000004 0.001947 3 H -0.000049 0.000001 0.000000 -0.000026 4 C 0.000718 0.000006 0.000031 0.000176 5 C -0.000061 0.000005 0.000000 0.000054 6 H 0.000005 0.000000 0.000000 0.000001 7 H 0.000000 0.000000 0.000000 0.000029 8 H 0.000054 0.000001 0.000029 0.000018 9 C -0.078366 0.002629 -0.001972 -0.041281 10 H 0.001949 0.000056 0.002360 0.002268 11 H 0.000600 -0.000064 0.000077 -0.000203 12 C 0.548921 -0.051152 -0.055036 0.398168 13 C 5.187321 0.396367 0.399966 -0.040249 14 H 0.396367 0.467259 -0.021816 -0.002167 15 H 0.399966 -0.021816 0.471945 0.002329 16 H -0.040249 -0.002167 0.002329 0.461295 Mulliken atomic charges: 1 1 C -0.457891 2 H 0.213726 3 H 0.223769 4 C -0.190553 5 C -0.418087 6 H 0.208944 7 H 0.202084 8 H 0.218008 9 C -0.457891 10 H 0.213726 11 H 0.223769 12 C -0.190554 13 C -0.418087 14 H 0.208946 15 H 0.202082 16 H 0.218009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020397 4 C 0.027455 5 C -0.007059 9 C -0.020397 12 C 0.027455 13 C -0.007058 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101301 2 H -0.020466 3 H -0.042345 4 C 0.012566 5 C -0.132775 6 H 0.032879 7 H 0.035480 8 H 0.013361 9 C 0.101301 10 H -0.020466 11 H -0.042345 12 C 0.012566 13 C -0.132776 14 H 0.032880 15 H 0.035479 16 H 0.013361 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038489 2 H 0.000000 3 H 0.000000 4 C 0.025927 5 C -0.064417 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.038490 10 H 0.000000 11 H 0.000000 12 C 0.025927 13 C -0.064417 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8337 YY= -38.3572 ZZ= -36.2951 XY= -0.0007 XZ= -0.1908 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0050 YY= 0.4715 ZZ= 2.5336 XY= -0.0007 XZ= -0.1908 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= 0.8372 ZZZ= 0.0000 XYY= -0.0033 XXY= -8.2013 XXZ= 0.0003 XZZ= 0.0002 YZZ= -1.0588 YYZ= -0.0003 XYZ= -0.7263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9146 YYYY= -251.7795 ZZZZ= -100.7124 XXXY= -0.0569 XXXZ= -38.1901 YYYX= -0.0284 YYYZ= -0.0082 ZZZX= -31.9207 ZZZY= -0.0066 XXYY= -133.8209 XXZZ= -120.4710 YYZZ= -62.2619 XXYZ= -0.0022 YYXZ= -13.5311 ZZXY= -0.0111 N-N= 2.188300833195D+02 E-N=-9.759136432887D+02 KE= 2.312795855700D+02 Exact polarizability: 51.788 -0.002 60.102 8.709 0.002 56.217 Approx polarizability: 37.990 -0.003 50.695 6.569 0.001 52.380 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 -0.000007662 -0.000005782 2 1 0.000000898 0.000000607 -0.000000575 3 1 0.000000096 -0.000001312 -0.000001770 4 6 -0.000004050 -0.000016822 0.000005548 5 6 0.000044118 0.000022054 0.000012885 6 1 0.000002716 0.000002461 0.000002572 7 1 0.000007544 0.000005669 0.000001459 8 1 -0.000004151 -0.000004979 0.000001459 9 6 -0.000001560 -0.000007780 0.000005583 10 1 -0.000000905 0.000000582 0.000000784 11 1 -0.000000123 -0.000001237 0.000001798 12 6 0.000004041 -0.000016780 -0.000007079 13 6 -0.000041061 0.000026854 -0.000019358 14 1 -0.000005706 -0.000002089 -0.000000274 15 1 -0.000007546 0.000005506 0.000002918 16 1 0.000004127 -0.000005072 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044118 RMS 0.000011718 This type of calculation cannot be archived. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 12 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 11:07:07 2011.