Entering Link 1 = C:\G09W\l1.exe PID= 1960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\f new new\chair_ts_irc _f3_from_d_once.chk -------------------------------------------------------------- # irc=(recalc=1,calcfc) rhf/3-21g guess=read geom=connectivity -------------------------------------------------------------- 1/10=4,18=10,38=1,44=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; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,44=3,71=1/23(3); 2/29=1/2; 7/9=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; --------------------------- chair_ts_irc_f3_from_d_once --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97624 1.2065 0.25685 C -1.41255 0.00043 -0.27728 H -1.30023 2.12612 -0.19819 H -0.82146 1.27829 1.31744 C -0.97692 -1.20603 0.25655 H -1.8034 0.0007 -1.27965 H -1.30133 -2.12532 -0.19887 H -0.8225 -1.27837 1.31716 C 0.97692 1.206 -0.25685 C 1.41252 -0.00032 0.2773 H 1.30144 2.12541 0.19821 H 0.82228 1.27791 -1.31746 C 0.97629 -1.20653 -0.25659 H 1.80313 -0.0003 1.27977 H 1.30003 -2.12602 0.19891 H 0.82194 -1.27872 -1.31721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976244 1.206504 0.256854 2 6 0 -1.412550 0.000431 -0.277276 3 1 0 -1.300234 2.126119 -0.198188 4 1 0 -0.821461 1.278294 1.317436 5 6 0 -0.976918 -1.206029 0.256549 6 1 0 -1.803396 0.000697 -1.279650 7 1 0 -1.301327 -2.125321 -0.198871 8 1 0 -0.822498 -1.278365 1.317165 9 6 0 0.976920 1.205996 -0.256855 10 6 0 1.412517 -0.000316 0.277297 11 1 0 1.301442 2.125414 0.198207 12 1 0 0.822276 1.277912 -1.317456 13 6 0 0.976291 -1.206535 -0.256588 14 1 0 1.803126 -0.000303 1.279766 15 1 0 1.300026 -2.126024 0.198910 16 1 0 0.821942 -1.278720 -1.317211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389342 0.000000 3 H 1.075976 2.130122 0.000000 4 H 1.074219 2.127305 1.801429 0.000000 5 C 2.412533 1.389349 3.378539 2.705829 0.000000 6 H 2.121084 1.075879 2.437242 3.056355 2.121123 7 H 3.378524 2.130103 4.251440 3.756868 1.075986 8 H 2.706006 2.127374 3.756998 2.556659 1.074236 9 C 2.019591 2.676447 2.456725 2.391191 3.146257 10 C 2.676381 2.878985 3.479487 2.776219 2.676485 11 H 2.456764 3.479568 2.631701 2.544996 4.036439 12 H 2.391282 2.776397 2.545047 3.105565 3.447399 13 C 3.146232 2.676519 4.036404 3.447295 2.019489 14 H 3.198066 3.572807 4.041888 2.919706 3.198342 15 H 4.036150 3.479458 4.999976 4.164276 2.456458 16 H 3.447825 2.776805 4.165186 4.022495 2.391214 6 7 8 9 10 6 H 0.000000 7 H 2.437234 0.000000 8 H 3.056404 1.801382 0.000000 9 C 3.198283 4.036266 3.447824 0.000000 10 C 3.572980 3.479559 2.776693 1.389335 0.000000 11 H 4.042092 5.000083 4.165201 1.075977 2.130099 12 H 2.920079 4.164483 4.022569 1.074227 2.127320 13 C 3.198551 2.456633 2.391129 2.412531 1.389348 14 H 4.422399 4.042239 2.920401 2.121079 1.075881 15 H 4.042315 2.631591 2.544431 3.378531 2.130125 16 H 2.920740 2.544738 3.105498 2.705954 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 3.378527 2.705853 0.000000 14 H 2.437238 3.056381 2.121093 0.000000 15 H 4.251439 3.756913 1.075985 2.437222 0.000000 16 H 3.756933 2.556632 1.074224 3.056365 1.801419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904573 4.0356483 2.4721339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7769206598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\f new new\chair_ts_irc_f3_from_d_once.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321866 A.U. after 1 cycles Convg = 0.2974D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.98D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.35D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10061 -1.03222 -0.95535 -0.87202 Alpha occ. eigenvalues -- -0.76467 -0.74767 -0.65468 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50787 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47907 -0.33731 -0.28101 Alpha virt. eigenvalues -- 0.14395 0.20701 0.28005 0.28797 0.30965 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34119 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53009 0.53983 Alpha virt. eigenvalues -- 0.57300 0.57355 0.87993 0.88839 0.89381 Alpha virt. eigenvalues -- 0.93601 0.97949 0.98262 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14723 1.20025 Alpha virt. eigenvalues -- 1.26131 1.28944 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48838 1.61257 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77700 1.95899 2.00084 2.28262 2.30826 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373628 0.438464 0.387647 0.397049 -0.112799 -0.042450 2 C 0.438464 5.303619 -0.044471 -0.049704 0.438429 0.407690 3 H 0.387647 -0.044471 0.471710 -0.024073 0.003386 -0.002381 4 H 0.397049 -0.049704 -0.024073 0.474433 0.000552 0.002277 5 C -0.112799 0.438429 0.003386 0.000552 5.373621 -0.042443 6 H -0.042450 0.407690 -0.002381 0.002277 -0.042443 0.468954 7 H 0.003387 -0.044475 -0.000062 -0.000042 0.387643 -0.002383 8 H 0.000550 -0.049690 -0.000042 0.001855 0.397046 0.002277 9 C 0.093229 -0.055893 -0.010564 -0.021078 -0.018446 0.000217 10 C -0.055909 -0.052717 0.001085 -0.006398 -0.055896 0.000011 11 H -0.010565 0.001085 -0.000292 -0.000568 0.000187 -0.000017 12 H -0.021071 -0.006393 -0.000567 0.000965 0.000462 0.000402 13 C -0.018449 -0.055891 0.000187 0.000462 0.093270 0.000220 14 H 0.000217 0.000011 -0.000017 0.000403 0.000220 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010577 -0.000017 16 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021072 0.000401 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093229 -0.055909 -0.010565 -0.021071 2 C -0.044475 -0.049690 -0.055893 -0.052717 0.001085 -0.006393 3 H -0.000062 -0.000042 -0.010564 0.001085 -0.000292 -0.000567 4 H -0.000042 0.001855 -0.021078 -0.006398 -0.000568 0.000965 5 C 0.387643 0.397046 -0.018446 -0.055896 0.000187 0.000462 6 H -0.002383 0.002277 0.000217 0.000011 -0.000017 0.000402 7 H 0.471745 -0.024083 0.000187 0.001086 0.000000 -0.000011 8 H -0.024083 0.474440 0.000461 -0.006392 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373621 0.438466 0.387648 0.397043 10 C 0.001086 -0.006392 0.438466 5.303635 -0.044474 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044474 0.471716 -0.024076 12 H -0.000011 -0.000005 0.397043 -0.049699 -0.024076 0.474431 13 C -0.010568 -0.021083 -0.112802 0.438430 0.003386 0.000551 14 H -0.000017 0.000402 -0.042453 0.407690 -0.002382 0.002278 15 H -0.000292 -0.000569 0.003386 -0.044473 -0.000062 -0.000042 16 H -0.000569 0.000965 0.000549 -0.049695 -0.000042 0.001855 13 14 15 16 1 C -0.018449 0.000217 0.000187 0.000461 2 C -0.055891 0.000011 0.001086 -0.006388 3 H 0.000187 -0.000017 0.000000 -0.000011 4 H 0.000462 0.000403 -0.000011 -0.000005 5 C 0.093270 0.000220 -0.010577 -0.021072 6 H 0.000220 0.000004 -0.000017 0.000401 7 H -0.010568 -0.000017 -0.000292 -0.000569 8 H -0.021083 0.000402 -0.000569 0.000965 9 C -0.112802 -0.042453 0.003386 0.000549 10 C 0.438430 0.407690 -0.044473 -0.049695 11 H 0.003386 -0.002382 -0.000062 -0.000042 12 H 0.000551 0.002278 -0.000042 0.001855 13 C 5.373633 -0.042450 0.387643 0.397044 14 H -0.042450 0.468971 -0.002382 0.002277 15 H 0.387643 -0.002382 0.471734 -0.024076 16 H 0.397044 0.002277 -0.024076 0.474423 Mulliken atomic charges: 1 1 C -0.433577 2 C -0.224762 3 H 0.218465 4 H 0.223882 5 C -0.433582 6 H 0.207236 7 H 0.218453 8 H 0.223879 9 C -0.433572 10 C -0.224751 11 H 0.218465 12 H 0.223876 13 C -0.433585 14 H 0.207227 15 H 0.218464 16 H 0.223881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008770 2 C -0.017526 5 C 0.008750 9 C 0.008769 10 C -0.017524 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980301 2 C -0.372931 3 H 0.532047 4 H 0.401303 5 C -0.980394 6 H 0.466850 7 H 0.531993 8 H 0.401425 9 C -0.980344 10 C -0.372841 11 H 0.532059 12 H 0.401332 13 C -0.980344 14 H 0.466775 15 H 0.531956 16 H 0.401413 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046951 2 C 0.093919 3 H 0.000000 4 H 0.000000 5 C -0.046976 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046952 10 C 0.093934 11 H 0.000000 12 H 0.000000 13 C -0.046975 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3860 YY= -35.6394 ZZ= -36.8789 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3287 ZZ= 2.0892 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.0015 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0023 XXZ= -0.0016 XZZ= 0.0005 YZZ= -0.0014 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5406 YYYY= -308.2528 ZZZZ= -86.4846 XXXY= 0.0188 XXXZ= 13.2130 YYYX= 0.0065 YYYZ= -0.0051 ZZZX= 2.6620 ZZZY= -0.0012 XXYY= -111.4547 XXZZ= -73.4591 YYZZ= -68.8299 XXYZ= -0.0016 YYXZ= 4.0318 ZZXY= 0.0005 N-N= 2.317769206598D+02 E-N=-1.001894254517D+03 KE= 2.312274008511D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.910 0.002 69.168 7.414 -0.002 45.874 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065583 -0.000062949 0.000089026 2 6 0.000164309 0.000019309 -0.000110178 3 1 0.000023879 0.000018893 -0.000014292 4 1 -0.000057554 0.000005689 0.000031362 5 6 -0.000050766 0.000034140 0.000097291 6 1 -0.000090117 -0.000003793 0.000040682 7 1 0.000022243 -0.000013397 -0.000013541 8 1 -0.000054519 0.000010646 0.000021594 9 6 0.000073313 -0.000060097 -0.000095851 10 6 -0.000165428 0.000003418 0.000116908 11 1 -0.000031113 0.000020004 0.000017618 12 1 0.000054433 0.000000558 -0.000026357 13 6 0.000039122 0.000037063 -0.000087256 14 1 0.000097171 0.000000925 -0.000043543 15 1 -0.000010434 -0.000011919 0.000005786 16 1 0.000051044 0.000001511 -0.000029249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165428 RMS 0.000061020 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 -0.999022 1.203021 0.260075 2 6 0 -1.412550 0.007368 -0.277273 3 1 0 -1.300125 2.127233 -0.200387 4 1 0 -0.810935 1.275905 1.314616 5 6 0 -0.954144 -1.209523 0.253335 6 1 0 -1.803405 0.003573 -1.279645 7 1 0 -1.301430 -2.124207 -0.196674 8 1 0 -0.833037 -1.280752 1.319983 9 6 0 0.999693 1.202501 -0.260072 10 6 0 1.412518 0.006621 0.277296 11 1 0 1.301332 2.126530 0.200410 12 1 0 0.811751 1.275530 -1.314637 13 6 0 0.953513 -1.210017 -0.253372 14 1 0 1.803138 0.002575 1.279761 15 1 0 1.300139 -2.124911 0.196715 16 1 0 0.832475 -1.281116 -1.320023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374531 0.000000 3 H 1.075573 2.124237 0.000000 4 H 1.073660 2.122555 1.805354 0.000000 5 C 2.412971 1.404458 3.385190 2.706322 0.000000 6 H 2.111029 1.075886 2.434752 3.055162 2.131402 7 H 3.372019 2.135990 4.251442 3.753045 1.076923 8 H 2.705565 2.132208 3.760859 2.556759 1.075861 9 C 2.065288 2.692129 2.479487 2.400709 3.146256 10 C 2.692061 2.878985 3.476149 2.762400 2.660953 11 H 2.479527 3.476231 2.632151 2.535091 4.027309 12 H 2.400806 2.762585 2.535147 3.089673 3.428179 13 C 3.146232 2.660987 4.027274 3.428071 1.973806 14 H 3.214487 3.572818 4.041690 2.907913 3.182034 15 H 4.045403 3.482809 4.999980 4.155946 2.433708 16 H 3.467279 2.790637 4.173537 4.022496 2.381720 6 7 8 9 10 6 H 0.000000 7 H 2.439724 0.000000 8 H 3.057641 1.797514 0.000000 9 C 3.214703 4.045513 3.467278 0.000000 10 C 3.572987 3.482899 2.790527 1.374525 0.000000 11 H 4.041893 5.000081 4.173553 1.075574 2.124215 12 H 2.908288 4.156151 4.022577 1.073668 2.122570 13 C 3.182238 2.433871 2.381640 2.412970 1.404458 14 H 4.422410 4.042451 2.932229 2.111026 1.075888 15 H 4.042533 2.631144 2.554364 3.372031 2.136012 16 H 2.932562 2.554656 3.121467 2.705515 2.132169 11 12 13 14 15 11 H 0.000000 12 H 1.805341 0.000000 13 C 3.385180 2.706350 0.000000 14 H 2.434746 3.055186 2.131370 0.000000 15 H 4.251442 3.753093 1.076921 2.439712 0.000000 16 H 3.760796 2.556736 1.075849 3.057602 1.797553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903630 4.0348107 2.4718031 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7757279430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620550432 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.89D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-05 1.96D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-07 8.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.29D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-12 4.02D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012623583 -0.001286309 0.002282818 2 6 0.000105861 0.003573950 -0.000461044 3 1 -0.000034054 -0.000071370 -0.000026282 4 1 0.000434963 -0.000153901 -0.000466775 5 6 0.012630427 -0.002307811 -0.001444709 6 1 -0.000140422 0.000129518 0.000055737 7 1 0.000026803 0.000180364 0.000153623 8 1 -0.000453650 -0.000055838 -0.000230751 9 6 0.012630745 -0.001290022 -0.002289123 10 6 -0.000105695 0.003558279 0.000467792 11 1 0.000026791 -0.000070255 0.000029608 12 1 -0.000438012 -0.000158687 0.000471487 13 6 -0.012643499 -0.002298843 0.001454536 14 1 0.000147729 0.000134273 -0.000058681 15 1 -0.000014413 0.000181960 -0.000161459 16 1 0.000450009 -0.000065310 0.000223223 ------------------------------------------------------------------- Cartesian Forces: Max 0.012643499 RMS 0.003803369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021941 1.200301 0.263546 2 6 0 -1.412384 0.013890 -0.277837 3 1 0 -1.302360 2.128146 -0.201510 4 1 0 -0.800146 1.273196 1.310651 5 6 0 -0.931356 -1.213346 0.250090 6 1 0 -1.805962 0.006214 -1.279059 7 1 0 -1.301739 -2.122864 -0.194041 8 1 0 -0.841479 -1.282561 1.321156 9 6 0 1.022610 1.199764 -0.263540 10 6 0 1.412360 0.013134 0.277860 11 1 0 1.303503 2.127451 0.201546 12 1 0 0.800911 1.272788 -1.310659 13 6 0 0.930711 -1.213832 -0.250121 14 1 0 1.805827 0.005234 1.279124 15 1 0 1.300586 -2.123559 0.194014 16 1 0 0.840849 -1.282975 -1.321191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361291 0.000000 3 H 1.075085 2.118493 0.000000 4 H 1.072817 2.117542 1.808256 0.000000 5 C 2.415383 1.419930 3.392220 2.706454 0.000000 6 H 2.102418 1.075828 2.432554 3.053441 2.142559 7 H 3.366169 2.141257 4.251017 3.748188 1.077803 8 H 2.704757 2.136234 3.763488 2.556112 1.077057 9 C 2.111400 2.708449 2.504242 2.409546 3.147204 10 C 2.708393 2.878885 3.474590 2.747653 2.645379 11 H 2.504225 3.474621 2.636850 2.526897 4.019686 12 H 2.409598 2.747766 2.526974 3.071588 3.408452 13 C 3.147180 2.645404 4.019676 3.408399 1.928083 14 H 3.233552 3.575064 4.044732 2.898244 3.167968 15 H 4.055491 3.485905 5.000876 4.147034 2.411057 16 H 3.485404 2.801339 4.181242 4.019138 2.369489 6 7 8 9 10 6 H 0.000000 7 H 2.442228 0.000000 8 H 3.058151 1.792699 0.000000 9 C 3.233676 4.055525 3.485402 0.000000 10 C 3.575142 3.485902 2.801265 1.361289 0.000000 11 H 4.044825 5.000895 4.181227 1.075086 2.118492 12 H 2.898447 4.147098 4.019167 1.072819 2.117543 13 C 3.168061 2.411082 2.369450 2.415382 1.419929 14 H 4.425983 4.044254 2.944217 2.102413 1.075829 15 H 4.044320 2.631099 2.562454 3.366170 2.141257 16 H 2.944384 2.562530 3.132447 2.704747 2.136233 11 12 13 14 15 11 H 0.000000 12 H 1.808262 0.000000 13 C 3.392219 2.706450 0.000000 14 H 2.432552 3.053444 2.142555 0.000000 15 H 4.251018 3.748184 1.077806 2.442231 0.000000 16 H 3.763480 2.556097 1.077055 3.058154 1.792703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881562 4.0319644 2.4699294 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7556868588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623972809 A.U. after 10 cycles Convg = 0.8546D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-07 7.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-09 5.57D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.44D-12 3.94D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022746770 -0.001869495 0.003954014 2 6 -0.000006642 0.005629130 -0.000716118 3 1 -0.000351684 -0.000022722 0.000007307 4 1 0.000827017 -0.000257249 -0.000665712 5 6 0.022856105 -0.003809509 -0.003316409 6 1 -0.000168864 0.000212438 0.000037392 7 1 0.000085064 0.000249095 0.000249816 8 1 -0.000533395 -0.000129882 -0.000228222 9 6 0.022742687 -0.001882879 -0.003952597 10 6 0.000013600 0.005628526 0.000713392 11 1 0.000351232 -0.000023478 -0.000007754 12 1 -0.000828134 -0.000257169 0.000666791 13 6 -0.022858334 -0.003799762 0.003320546 14 1 0.000171282 0.000212145 -0.000038541 15 1 -0.000084736 0.000250826 -0.000251251 16 1 0.000531571 -0.000130014 0.000227348 ------------------------------------------------------------------- Cartesian Forces: Max 0.022858334 RMS 0.006826680 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 = 0.62856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044926 1.198372 0.267254 2 6 0 -1.412319 0.019468 -0.278538 3 1 0 -1.308224 2.128980 -0.201382 4 1 0 -0.789920 1.270568 1.306087 5 6 0 -0.908310 -1.217016 0.246453 6 1 0 -1.808487 0.008364 -1.278650 7 1 0 -1.300608 -2.121332 -0.191688 8 1 0 -0.846778 -1.284191 1.320869 9 6 0 1.045591 1.197821 -0.267247 10 6 0 1.412302 0.018712 0.278559 11 1 0 1.309364 2.128281 0.201415 12 1 0 0.790673 1.270163 -1.306091 13 6 0 0.907663 -1.217491 -0.246482 14 1 0 1.808373 0.007382 1.278706 15 1 0 1.299462 -2.122025 0.191655 16 1 0 0.846132 -1.284605 -1.320902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350068 0.000000 3 H 1.074698 2.113488 0.000000 4 H 1.072106 2.112740 1.810516 0.000000 5 C 2.419338 1.434758 3.399437 2.706458 0.000000 6 H 2.094986 1.075777 2.430593 3.051475 2.153558 7 H 3.361018 2.145471 4.250330 3.742876 1.078728 8 H 2.704161 2.139501 3.765622 2.555434 1.078271 9 C 2.157766 2.725797 2.532161 2.418630 3.148501 10 C 2.725746 2.879035 3.476325 2.733631 2.629315 11 H 2.532142 3.476350 2.648398 2.522491 4.013866 12 H 2.418676 2.733730 2.522562 3.053154 3.388657 13 C 3.148479 2.629336 4.013858 3.388612 1.881686 14 H 3.253123 3.577431 4.050311 2.889207 3.153580 15 H 4.065330 3.487238 5.002554 4.137289 2.386693 16 H 3.501931 2.808510 4.188931 4.013309 2.353559 6 7 8 9 10 6 H 0.000000 7 H 2.444388 0.000000 8 H 3.058280 1.787344 0.000000 9 C 3.253230 4.065359 3.501936 0.000000 10 C 3.577497 3.487234 2.808453 1.350067 0.000000 11 H 4.050387 5.002569 4.188924 1.074698 2.113487 12 H 2.889381 4.137341 4.013339 1.072107 2.112739 13 C 3.153658 2.386712 2.353530 2.419336 1.434756 14 H 4.429644 4.044657 2.952925 2.094983 1.075777 15 H 4.044712 2.628177 2.565821 3.361015 2.145470 16 H 2.953059 2.565878 3.137658 2.704148 2.139500 11 12 13 14 15 11 H 0.000000 12 H 1.810520 0.000000 13 C 3.399436 2.706451 0.000000 14 H 2.430593 3.051477 2.153553 0.000000 15 H 4.250329 3.742867 1.078728 2.444390 0.000000 16 H 3.765611 2.555413 1.078271 3.058284 1.787347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848261 4.0277488 2.4670024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7318837254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628965795 A.U. after 11 cycles Convg = 0.3460D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.76D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.35D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-07 6.85D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 4.86D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.78D-12 3.82D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029289513 -0.001579472 0.005352407 2 6 0.000093444 0.006006456 -0.001182950 3 1 -0.000881879 0.000032604 0.000125862 4 1 0.000916912 -0.000293764 -0.000776456 5 6 0.029321324 -0.004491194 -0.004743410 6 1 -0.000317811 0.000201941 0.000059428 7 1 0.000286165 0.000271629 0.000264570 8 1 -0.000357160 -0.000146804 -0.000299228 9 6 0.029285715 -0.001596413 -0.005350694 10 6 -0.000086487 0.006006066 0.001180602 11 1 0.000881812 0.000032105 -0.000126025 12 1 -0.000917863 -0.000293453 0.000776725 13 6 -0.029324970 -0.004476387 0.004745174 14 1 0.000319790 0.000201764 -0.000060252 15 1 -0.000285340 0.000271847 -0.000265076 16 1 0.000355859 -0.000146927 0.000299322 ------------------------------------------------------------------- Cartesian Forces: Max 0.029324970 RMS 0.008736418 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 = 0.94279 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068089 1.197214 0.271314 2 6 0 -1.412171 0.023939 -0.279489 3 1 0 -1.318631 2.129796 -0.199770 4 1 0 -0.781483 1.268251 1.301360 5 6 0 -0.885275 -1.220340 0.242494 6 1 0 -1.811967 0.009746 -1.278064 7 1 0 -1.297364 -2.119783 -0.189768 8 1 0 -0.848825 -1.285483 1.319341 9 6 0 1.068752 1.196650 -0.271306 10 6 0 1.412159 0.023183 0.279508 11 1 0 1.319772 2.129091 0.199802 12 1 0 0.782228 1.267849 -1.301364 13 6 0 0.884625 -1.220803 -0.242522 14 1 0 1.811869 0.008762 1.278114 15 1 0 1.296223 -2.120474 0.189732 16 1 0 0.848169 -1.285898 -1.319372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341026 0.000000 3 H 1.074431 2.109441 0.000000 4 H 1.071533 2.108356 1.812231 0.000000 5 C 2.424627 1.448555 3.406876 2.706484 0.000000 6 H 2.089021 1.075728 2.429138 3.049453 2.164247 7 H 3.356730 2.148668 4.249644 3.737428 1.079660 8 H 2.703742 2.142008 3.767300 2.554685 1.079432 9 C 2.204661 2.744139 2.564270 2.429357 3.150246 10 C 2.744093 2.879117 3.482060 2.721478 2.612647 11 H 2.564252 3.482082 2.668488 2.523836 4.010330 12 H 2.429399 2.721567 2.523900 3.036340 3.369740 13 C 3.150227 2.612665 4.010322 3.369700 1.835154 14 H 3.274175 3.580613 4.059921 2.883110 3.139712 15 H 4.074762 3.486270 5.005395 4.127474 2.360501 16 H 3.516842 2.811791 4.197082 4.005955 2.334213 6 7 8 9 10 6 H 0.000000 7 H 2.446242 0.000000 8 H 3.058067 1.781756 0.000000 9 C 3.274270 4.074786 3.516851 0.000000 10 C 3.580670 3.486264 2.811745 1.341025 0.000000 11 H 4.059988 5.005407 4.197082 1.074430 2.109440 12 H 2.883264 4.127517 4.005987 1.071534 2.108355 13 C 3.139778 2.360514 2.334191 2.424625 1.448553 14 H 4.434663 4.043849 2.959065 2.089020 1.075728 15 H 4.043898 2.621205 2.564071 3.356727 2.148667 16 H 2.959176 2.564114 3.137291 2.703728 2.142007 11 12 13 14 15 11 H 0.000000 12 H 1.812234 0.000000 13 C 3.406874 2.706477 0.000000 14 H 2.429138 3.049454 2.164242 0.000000 15 H 4.249643 3.737418 1.079660 2.446245 0.000000 16 H 3.767287 2.554662 1.079431 3.058071 1.781758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806274 4.0214145 2.4629466 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6976217951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634830964 A.U. after 11 cycles Convg = 0.3004D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.13D-02 9.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.31D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-07 7.08D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.55D-10 4.14D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.15D-12 3.98D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032475087 -0.000846697 0.006285265 2 6 0.000266784 0.005134142 -0.001605169 3 1 -0.001564221 0.000067802 0.000310698 4 1 0.000769179 -0.000259762 -0.000795501 5 6 0.031972199 -0.004344181 -0.005662663 6 1 -0.000464287 0.000111277 0.000087456 7 1 0.000569994 0.000261128 0.000221960 8 1 -0.000003883 -0.000122498 -0.000398476 9 6 0.032472085 -0.000865085 -0.006283691 10 6 -0.000260561 0.005134043 0.001602983 11 1 0.001564232 0.000066936 -0.000310816 12 1 -0.000769987 -0.000259468 0.000795689 13 6 -0.031975691 -0.004327724 0.005664124 14 1 0.000465835 0.000111066 -0.000088112 15 1 -0.000569438 0.000261472 -0.000222329 16 1 0.000002846 -0.000122451 0.000398582 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475087 RMS 0.009577890 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 = 1.25700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091496 1.196714 0.275710 2 6 0 -1.411899 0.027284 -0.280659 3 1 0 -1.334521 2.130542 -0.196474 4 1 0 -0.775430 1.266516 1.296731 5 6 0 -0.862588 -1.223177 0.238278 6 1 0 -1.816418 0.010110 -1.277247 7 1 0 -1.291771 -2.118348 -0.188376 8 1 0 -0.847562 -1.286373 1.316784 9 6 0 1.092157 1.196137 -0.275700 10 6 0 1.411892 0.026528 0.280676 11 1 0 1.335661 2.129829 0.196505 12 1 0 0.776169 1.266117 -1.296734 13 6 0 0.861936 -1.223629 -0.238306 14 1 0 1.816332 0.009124 1.277293 15 1 0 1.290635 -2.119036 0.188337 16 1 0 0.846898 -1.286787 -1.316814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334081 0.000000 3 H 1.074268 2.106364 0.000000 4 H 1.071099 2.104507 1.813500 0.000000 5 C 2.430982 1.461058 3.414552 2.706749 0.000000 6 H 2.084519 1.075695 2.428277 3.047553 2.174306 7 H 3.353375 2.150972 4.249113 3.732218 1.080538 8 H 2.703528 2.143827 3.768606 2.553987 1.080461 9 C 2.252198 2.763429 2.601568 2.442411 3.152504 10 C 2.763388 2.879044 3.492467 2.711884 2.595538 11 H 2.601551 3.492488 2.698945 2.532294 4.009575 12 H 2.442451 2.711966 2.532353 3.022171 3.352368 13 C 3.152486 2.595554 4.009568 3.352331 1.789166 14 H 3.296817 3.584553 4.074344 2.880736 3.126456 15 H 4.083673 3.482864 5.009834 4.118146 2.332686 16 H 3.530054 2.811151 4.206173 3.997739 2.311861 6 7 8 9 10 6 H 0.000000 7 H 2.447698 0.000000 8 H 3.057540 1.776235 0.000000 9 C 3.296903 4.083693 3.530067 0.000000 10 C 3.584603 3.482857 2.811114 1.334080 0.000000 11 H 4.074403 5.009844 4.206177 1.074268 2.106364 12 H 2.880875 4.118183 3.997772 1.071100 2.104506 13 C 3.126514 2.332695 2.311844 2.430981 1.461056 14 H 4.441008 4.041612 2.962466 2.084518 1.075695 15 H 4.041655 2.609738 2.557070 3.353371 2.150971 16 H 2.962560 2.557102 3.131619 2.703513 2.143825 11 12 13 14 15 11 H 0.000000 12 H 1.813503 0.000000 13 C 3.414550 2.706743 0.000000 14 H 2.428278 3.047553 2.174302 0.000000 15 H 4.249112 3.732208 1.080538 2.447703 0.000000 16 H 3.768592 2.553963 1.080460 3.057544 1.776238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760426 4.0122215 2.4576852 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6506140372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640980588 A.U. after 11 cycles Convg = 0.2395D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.42D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-07 6.61D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.95D-10 4.47D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.24D-12 3.84D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033137496 -0.000148122 0.006713690 2 6 0.000468931 0.003715720 -0.001863147 3 1 -0.002274500 0.000072495 0.000510949 4 1 0.000466657 -0.000167636 -0.000740834 5 6 0.031368531 -0.003594135 -0.005988592 6 1 -0.000581732 -0.000026203 0.000119694 7 1 0.000839538 0.000223009 0.000153457 8 1 0.000369809 -0.000073749 -0.000464737 9 6 0.033135241 -0.000166660 -0.006712326 10 6 -0.000463803 0.003715831 0.001861150 11 1 0.002274538 0.000071249 -0.000511019 12 1 -0.000467313 -0.000167471 0.000740995 13 6 -0.031371550 -0.003577820 0.005989858 14 1 0.000582932 -0.000026461 -0.000120232 15 1 -0.000839156 0.000223478 -0.000153733 16 1 -0.000370627 -0.000073523 0.000464826 ------------------------------------------------------------------- Cartesian Forces: Max 0.033137496 RMS 0.009576741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033041016 Current lowest Hessian eigenvalue = 0.0004467865 Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57120 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115297 1.196678 0.280392 2 6 0 -1.411497 0.029588 -0.281989 3 1 0 -1.356649 2.131052 -0.191404 4 1 0 -0.772225 1.265636 1.292394 5 6 0 -0.840732 -1.225410 0.233957 6 1 0 -1.821828 0.009258 -1.276127 7 1 0 -1.284020 -2.117112 -0.187483 8 1 0 -0.843360 -1.286784 1.313533 9 6 0 1.115957 1.196087 -0.280381 10 6 0 1.411493 0.028833 0.282005 11 1 0 1.357789 2.130327 0.191435 12 1 0 0.772958 1.265238 -1.292396 13 6 0 0.840078 -1.225850 -0.233984 14 1 0 1.821751 0.008270 1.276168 15 1 0 1.282886 -2.117796 0.187442 16 1 0 0.842690 -1.287196 -1.313561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328949 0.000000 3 H 1.074196 2.104131 0.000000 4 H 1.070795 2.101229 1.814429 0.000000 5 C 2.438043 1.472071 3.422418 2.707451 0.000000 6 H 2.081322 1.075683 2.427968 3.045891 2.183416 7 H 3.350906 2.152557 4.248787 3.727593 1.081317 8 H 2.703500 2.145065 3.769602 2.553498 1.081322 9 C 2.300644 2.783657 2.644968 2.458391 3.155444 10 C 2.783619 2.878778 3.507998 2.705400 2.578363 11 H 2.644952 3.508017 2.741303 2.548874 4.012017 12 H 2.458429 2.705476 2.548930 3.011433 3.337226 13 C 3.155426 2.578376 4.012009 3.337192 1.744733 14 H 3.321165 3.589178 4.094166 2.882697 3.113998 15 H 4.092146 3.477258 5.016312 4.109989 2.303969 16 H 3.541754 2.807030 4.216722 3.989473 2.287474 6 7 8 9 10 6 H 0.000000 7 H 2.448638 0.000000 8 H 3.056707 1.771065 0.000000 9 C 3.321242 4.092164 3.541769 0.000000 10 C 3.589223 3.477252 2.807002 1.328948 0.000000 11 H 4.094220 5.016320 4.216729 1.074196 2.104130 12 H 2.882822 4.110022 3.989506 1.070796 2.101228 13 C 3.114048 2.303975 2.287462 2.438041 1.472069 14 H 4.448581 4.037986 2.963338 2.081322 1.075683 15 H 4.038024 2.594142 2.545502 3.350903 2.152556 16 H 2.963418 2.545526 3.121599 2.703484 2.145063 11 12 13 14 15 11 H 0.000000 12 H 1.814432 0.000000 13 C 3.422416 2.707445 0.000000 14 H 2.427969 3.045891 2.183413 0.000000 15 H 4.248785 3.727582 1.081317 2.448644 0.000000 16 H 3.769589 2.553473 1.081321 3.056711 1.771067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717296 3.9989818 2.4510269 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5860655069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646985109 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.26D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-05 9.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.74D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.03D-10 4.53D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.26D-12 3.67D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032148277 0.000258598 0.006675563 2 6 0.000605026 0.002290667 -0.001917441 3 1 -0.002897915 0.000033716 0.000684291 4 1 0.000102539 -0.000041712 -0.000639406 5 6 0.028236641 -0.002525887 -0.005690663 6 1 -0.000657587 -0.000174236 0.000153918 7 1 0.001004158 0.000173040 0.000091372 8 1 0.000641487 -0.000012279 -0.000470631 9 6 0.032146565 0.000240768 -0.006674413 10 6 -0.000601027 0.002290890 0.001915645 11 1 0.002897946 0.000032141 -0.000684322 12 1 -0.000103043 -0.000041722 0.000639548 13 6 -0.028238995 -0.002511101 0.005691776 14 1 0.000658494 -0.000174535 -0.000154364 15 1 -0.001003904 0.000173575 -0.000091571 16 1 -0.000642107 -0.000011923 0.000470696 ------------------------------------------------------------------- Cartesian Forces: Max 0.032148277 RMS 0.008978962 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88536 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139751 1.196876 0.285303 2 6 0 -1.411025 0.030992 -0.283407 3 1 0 -1.385607 2.131038 -0.184576 4 1 0 -0.772232 1.265849 1.288484 5 6 0 -0.820360 -1.226944 0.229768 6 1 0 -1.828179 0.007063 -1.274631 7 1 0 -1.274745 -2.116083 -0.186925 8 1 0 -0.836977 -1.286609 1.310000 9 6 0 1.140409 1.196272 -0.285291 10 6 0 1.411024 0.030237 0.283422 11 1 0 1.386748 2.130297 0.184608 12 1 0 0.772962 1.265451 -1.288486 13 6 0 0.819704 -1.227373 -0.229794 14 1 0 1.828109 0.006072 1.274669 15 1 0 1.273613 -2.116763 0.186883 16 1 0 0.836303 -1.287017 -1.310027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325257 0.000000 3 H 1.074193 2.102525 0.000000 4 H 1.070607 2.098517 1.815128 0.000000 5 C 2.445404 1.481431 3.430340 2.708730 0.000000 6 H 2.079178 1.075692 2.428036 3.044524 2.191276 7 H 3.349167 2.153558 4.248569 3.723818 1.081974 8 H 2.703585 2.145821 3.770287 2.553370 1.082006 9 C 2.350470 2.804942 2.695308 2.477864 3.159411 10 C 2.804907 2.878412 3.528956 2.702498 2.561729 11 H 2.695294 3.528974 2.796828 2.574298 4.018014 12 H 2.477899 2.702568 2.574350 3.004730 3.325026 13 C 3.159394 2.561739 4.018006 3.324995 1.703234 14 H 3.347395 3.594470 4.119812 2.889465 3.102665 15 H 4.100514 3.470058 5.025261 4.103788 2.275596 16 H 3.552406 2.800281 4.229258 3.982056 2.262544 6 7 8 9 10 6 H 0.000000 7 H 2.448907 0.000000 8 H 3.055549 1.766480 0.000000 9 C 3.347465 4.100529 3.552423 0.000000 10 C 3.594509 3.470053 2.800259 1.325257 0.000000 11 H 4.119861 5.025269 4.229268 1.074193 2.102524 12 H 2.889579 4.103817 3.982090 1.070608 2.098516 13 C 3.102708 2.275600 2.262535 2.445402 1.481429 14 H 4.457283 4.033299 2.962255 2.079178 1.075693 15 H 4.033332 2.575627 2.530837 3.349163 2.153558 16 H 2.962323 2.530855 3.108762 2.703569 2.145819 11 12 13 14 15 11 H 0.000000 12 H 1.815130 0.000000 13 C 3.430338 2.708724 0.000000 14 H 2.428037 3.044524 2.191273 0.000000 15 H 4.248568 3.723806 1.081974 2.448913 0.000000 16 H 3.770273 2.553344 1.082005 3.055554 1.766481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684065 3.9799461 2.4425889 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4925046269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652556333 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.11D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 5.33D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.09D-10 4.28D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.33D-12 3.95D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030179767 0.000336466 0.006264226 2 6 0.000559039 0.001135147 -0.001787425 3 1 -0.003349978 -0.000052701 0.000803394 4 1 -0.000253692 0.000090933 -0.000517765 5 6 0.023332141 -0.001386577 -0.004828717 6 1 -0.000689846 -0.000303077 0.000184579 7 1 0.001014048 0.000128046 0.000057934 8 1 0.000752496 0.000054534 -0.000414514 9 6 0.030178375 0.000319851 -0.006263288 10 6 -0.000556036 0.001135349 0.001785851 11 1 0.003349968 -0.000054516 -0.000803400 12 1 0.000253336 0.000090749 0.000517902 13 6 -0.023333762 -0.001374320 0.004829686 14 1 0.000690505 -0.000303402 -0.000184955 15 1 -0.001013893 0.000128584 -0.000058074 16 1 -0.000752936 0.000054935 0.000414565 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179767 RMS 0.008008243 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19948 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165163 1.197090 0.290377 2 6 0 -1.410656 0.031649 -0.284835 3 1 0 -1.421730 2.130111 -0.176129 4 1 0 -0.775797 1.267341 1.285099 5 6 0 -0.802304 -1.227709 0.226028 6 1 0 -1.835450 0.003480 -1.272721 7 1 0 -1.264985 -2.115193 -0.186409 8 1 0 -0.829462 -1.285696 1.306651 9 6 0 1.165820 1.196472 -0.290365 10 6 0 1.410656 0.030893 0.284849 11 1 0 1.422871 2.129350 0.176160 12 1 0 0.776524 1.266940 -1.285099 13 6 0 0.801646 -1.228129 -0.226053 14 1 0 1.835386 0.002485 1.272755 15 1 0 1.263854 -2.115868 0.186365 16 1 0 0.828784 -1.286100 -1.306677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322645 0.000000 3 H 1.074236 2.101305 0.000000 4 H 1.070519 2.096348 1.815706 0.000000 5 C 2.452643 1.488978 3.438078 2.710647 0.000000 6 H 2.077803 1.075715 2.428217 3.043460 2.197605 7 H 3.347911 2.154028 4.248209 3.721045 1.082499 8 H 2.703652 2.146162 3.770564 2.553692 1.082519 9 C 2.402237 2.827555 2.753207 2.501396 3.164937 10 C 2.827523 2.878253 3.555507 2.703679 2.546514 11 H 2.753193 3.555523 2.866333 2.609012 4.027870 12 H 2.501430 2.703743 2.609061 3.002602 3.316545 13 C 3.164921 2.546522 4.027862 3.316516 1.666443 14 H 3.375713 3.600518 4.151489 2.901429 3.092964 15 H 4.109335 3.462204 5.037073 4.100426 2.249312 16 H 3.562673 2.792080 4.244226 3.976436 2.238982 6 7 8 9 10 6 H 0.000000 7 H 2.448322 0.000000 8 H 3.054038 1.762661 0.000000 9 C 3.375778 4.109348 3.562691 0.000000 10 C 3.600553 3.462199 2.792064 1.322644 0.000000 11 H 4.151534 5.037080 4.244238 1.074236 2.101305 12 H 2.901533 4.100451 3.976469 1.070520 2.096347 13 C 3.093001 2.249315 2.238975 2.452641 1.488976 14 H 4.467045 4.028154 2.960064 2.077804 1.075715 15 H 4.028183 2.556166 2.515194 3.347907 2.154028 16 H 2.960120 2.515206 3.095039 2.703636 2.146160 11 12 13 14 15 11 H 0.000000 12 H 1.815708 0.000000 13 C 3.438076 2.710642 0.000000 14 H 2.428219 3.043461 2.197602 0.000000 15 H 4.248208 3.721033 1.082500 2.448329 0.000000 16 H 3.770550 2.553666 1.082519 3.054042 1.762662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667617 3.9528803 2.4317854 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3491468977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657529747 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 5.31D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.10D-10 4.12D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-12 3.86D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027688470 0.000179438 0.005590408 2 6 0.000235026 0.000335479 -0.001522398 3 1 -0.003578357 -0.000178255 0.000856091 4 1 -0.000560224 0.000206291 -0.000394537 5 6 0.017516026 -0.000364565 -0.003576967 6 1 -0.000683228 -0.000393167 0.000204262 7 1 0.000873549 0.000097596 0.000060933 8 1 0.000708155 0.000121035 -0.000312688 9 6 0.027687239 0.000164288 -0.005589667 10 6 -0.000232830 0.000335498 0.001521064 11 1 0.003578285 -0.000180187 -0.000856079 12 1 0.000560000 0.000205956 0.000394675 13 6 -0.017516946 -0.000355373 0.003577809 14 1 0.000683680 -0.000393506 -0.000204593 15 1 -0.000873470 0.000098074 -0.000061028 16 1 -0.000708433 0.000121398 0.000312717 ------------------------------------------------------------------- Cartesian Forces: Max 0.027688470 RMS 0.006880735 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51350 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191713 1.197133 0.295510 2 6 0 -1.410711 0.031713 -0.286183 3 1 0 -1.464699 2.127854 -0.166400 4 1 0 -0.783231 1.270182 1.282326 5 6 0 -0.787465 -1.227677 0.223084 6 1 0 -1.843574 -0.001412 -1.270435 7 1 0 -1.256024 -2.114327 -0.185543 8 1 0 -0.821987 -1.283869 1.303954 9 6 0 1.192369 1.196501 -0.295496 10 6 0 1.410713 0.030957 0.286195 11 1 0 1.465838 2.127070 0.166432 12 1 0 0.783956 1.269777 -1.282326 13 6 0 0.786808 -1.228089 -0.223108 14 1 0 1.843515 -0.002411 1.270466 15 1 0 1.254894 -2.114998 0.185498 16 1 0 0.821306 -1.284270 -1.303980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320807 0.000000 3 H 1.074301 2.100255 0.000000 4 H 1.070515 2.094698 1.816262 0.000000 5 C 2.459343 1.494607 3.445277 2.713174 0.000000 6 H 2.076924 1.075741 2.428212 3.042675 2.202201 7 H 3.346837 2.153960 4.247353 3.719284 1.082899 8 H 2.703522 2.146133 3.770262 2.554437 1.082881 9 C 2.456245 2.851814 2.818527 2.529417 3.172587 10 C 2.851785 2.878898 3.587452 2.709492 2.533798 11 H 2.818514 3.587467 2.949377 2.652884 4.041648 12 H 2.529448 2.709550 2.652929 3.005581 3.312537 13 C 3.172572 2.533805 4.041639 3.312509 1.636283 14 H 3.406179 3.607534 4.188900 2.918806 3.085505 15 H 4.119248 3.454895 5.051911 4.100784 2.227102 16 H 3.573230 2.783814 4.261747 3.973505 2.218845 6 7 8 9 10 6 H 0.000000 7 H 2.446756 0.000000 8 H 3.052182 1.759730 0.000000 9 C 3.406237 4.119260 3.573249 0.000000 10 C 3.607565 3.454891 2.783802 1.320807 0.000000 11 H 4.188941 5.051917 4.261761 1.074301 2.100255 12 H 2.918899 4.100806 3.973538 1.070515 2.094697 13 C 3.085537 2.227104 2.218840 2.459341 1.494606 14 H 4.477812 4.023343 2.957728 2.076925 1.075741 15 H 4.023368 2.538185 2.501031 3.346832 2.153959 16 H 2.957775 2.501039 3.082488 2.703507 2.146131 11 12 13 14 15 11 H 0.000000 12 H 1.816264 0.000000 13 C 3.445275 2.713168 0.000000 14 H 2.428213 3.042675 2.202199 0.000000 15 H 4.247352 3.719272 1.082899 2.446763 0.000000 16 H 3.770248 2.554411 1.082880 3.052187 1.759731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673609 3.9156781 2.4179904 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1292076125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661859909 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.89D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-07 5.50D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.06D-10 3.94D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.20D-12 3.63D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024984311 -0.000074470 0.004766034 2 6 -0.000388196 -0.000130431 -0.001183299 3 1 -0.003565971 -0.000319558 0.000842818 4 1 -0.000795110 0.000286298 -0.000280763 5 6 0.011829458 0.000416849 -0.002221418 6 1 -0.000647407 -0.000436268 0.000206851 7 1 0.000640855 0.000081812 0.000093791 8 1 0.000564567 0.000180681 -0.000194185 9 6 0.024983164 -0.000088047 -0.004765456 10 6 0.000389757 -0.000130768 0.001182192 11 1 0.003565825 -0.000321485 -0.000842805 12 1 0.000794987 0.000285852 0.000280895 13 6 -0.011829803 0.000423024 0.002222108 14 1 0.000647704 -0.000436605 -0.000207131 15 1 -0.000640810 0.000082163 -0.000093841 16 1 -0.000564708 0.000180954 0.000194209 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984311 RMS 0.005807020 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82740 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219261 1.196888 0.300531 2 6 0 -1.411627 0.031342 -0.287353 3 1 0 -1.513001 2.123999 -0.156003 4 1 0 -0.794633 1.274237 1.280247 5 6 0 -0.776390 -1.226892 0.221182 6 1 0 -1.852382 -0.007353 -1.267919 7 1 0 -1.248948 -2.113388 -0.183937 8 1 0 -0.815510 -1.281006 1.302244 9 6 0 1.219916 1.196240 -0.300517 10 6 0 1.411631 0.030586 0.287364 11 1 0 1.514139 2.123189 0.156035 12 1 0 0.795356 1.273825 -1.280245 13 6 0 0.775732 -1.227298 -0.221206 14 1 0 1.852327 -0.008357 1.267946 15 1 0 1.247819 -2.114055 0.183892 16 1 0 0.814828 -1.281403 -1.302268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319510 0.000000 3 H 1.074356 2.099224 0.000000 4 H 1.070578 2.093523 1.816856 0.000000 5 C 2.465186 1.498428 3.451570 2.716173 0.000000 6 H 2.076312 1.075766 2.427797 3.042114 2.205098 7 H 3.345671 2.153376 4.245698 3.718365 1.083193 8 H 2.703035 2.145793 3.769222 2.555422 1.083122 9 C 2.512140 2.877877 2.889716 2.561895 3.182606 10 C 2.877851 2.881160 3.623868 2.720309 2.524493 11 H 2.889704 3.623882 3.043180 2.704626 4.058795 12 H 2.561924 2.720362 2.704668 3.013999 3.313345 13 C 3.182591 2.524498 4.058786 3.313319 1.613937 14 H 3.438482 3.615788 4.230840 2.941359 3.080697 15 H 4.130669 3.449268 5.069394 4.105377 2.210400 16 H 3.584468 2.776770 4.281294 3.973795 2.203599 6 7 8 9 10 6 H 0.000000 7 H 2.444285 0.000000 8 H 3.050087 1.757686 0.000000 9 C 3.438534 4.130680 3.584487 0.000000 10 C 3.615816 3.449265 2.776762 1.319510 0.000000 11 H 4.230877 5.069400 4.281308 1.074356 2.099224 12 H 2.941443 4.105397 3.973826 1.070578 2.093522 13 C 3.080724 2.210401 2.203596 2.465183 1.498427 14 H 4.489486 4.019580 2.956038 2.076313 1.075766 15 H 4.019601 2.523716 2.490383 3.345666 2.153376 16 H 2.956077 2.490388 3.072700 2.703020 2.145791 11 12 13 14 15 11 H 0.000000 12 H 1.816857 0.000000 13 C 3.451568 2.716168 0.000000 14 H 2.427799 3.042114 2.205096 0.000000 15 H 4.245697 3.718353 1.083193 2.444293 0.000000 16 H 3.769209 2.555397 1.083122 3.050091 1.757687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705044 3.8676448 2.4009228 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8133590039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665601766 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.68D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.99D-10 3.80D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-12 3.33D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022292201 -0.000310403 0.003904017 2 6 -0.001206344 -0.000349725 -0.000833909 3 1 -0.003344784 -0.000440400 0.000774117 4 1 -0.000949670 0.000322646 -0.000183709 5 6 0.007260748 0.000920272 -0.001066363 6 1 -0.000595521 -0.000437286 0.000191332 7 1 0.000404884 0.000074237 0.000139786 8 1 0.000400620 0.000226338 -0.000090293 9 6 0.022291126 -0.000322441 -0.003903568 10 6 0.001207429 -0.000350517 0.000833012 11 1 0.003344575 -0.000442212 -0.000774109 12 1 0.000949616 0.000322131 0.000183831 13 6 -0.007260669 0.000923999 0.001066910 14 1 0.000595703 -0.000437610 -0.000191567 15 1 -0.000404856 0.000074460 -0.000139801 16 1 -0.000400657 0.000226511 0.000090314 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292201 RMS 0.004929714 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 = 3.14130 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -0.953469 1.209980 0.253636 2 6 0 -1.412552 -0.006514 -0.277276 3 1 0 -1.300345 2.124997 -0.195986 4 1 0 -0.831990 1.280675 1.320259 5 6 0 -0.999694 -1.202543 0.259766 6 1 0 -1.803390 -0.002187 -1.279653 7 1 0 -1.301227 -2.126443 -0.201065 8 1 0 -0.811961 -1.275985 1.314349 9 6 0 0.954145 1.209483 -0.253635 10 6 0 1.412514 -0.007261 0.277300 11 1 0 1.301550 2.124292 0.196007 12 1 0 0.832799 1.280287 -1.320274 13 6 0 0.999067 -1.203060 -0.259802 14 1 0 1.803110 -0.003188 1.279774 15 1 0 1.299911 -2.127144 0.201107 16 1 0 0.811407 -1.276332 -1.314397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404450 0.000000 3 H 1.076912 2.136009 0.000000 4 H 1.075844 2.132141 1.797564 0.000000 5 C 2.412973 1.374537 3.372035 2.705391 0.000000 6 H 2.131358 1.075887 2.439733 3.057596 2.111064 7 H 3.385174 2.124218 4.251443 3.760727 1.075583 8 H 2.706503 2.122626 3.753173 2.556746 1.073677 9 C 1.973909 2.660913 2.433971 2.381699 3.146257 10 C 2.660848 2.878985 3.482833 2.790044 2.692165 11 H 2.434009 3.482912 2.631258 2.554922 4.045691 12 H 2.381783 2.790215 2.554968 3.121528 3.466843 13 C 3.146232 2.692199 4.045655 3.466742 2.065187 14 H 3.181740 3.572800 4.042088 2.931501 3.214744 15 H 4.027019 3.476116 4.999972 4.172618 2.479216 16 H 3.428595 2.762979 4.156847 4.022494 2.400733 6 7 8 9 10 6 H 0.000000 7 H 2.434745 0.000000 8 H 3.055215 1.805309 0.000000 9 C 3.181958 4.027141 3.428594 0.000000 10 C 3.572977 3.476227 2.762865 1.404443 0.000000 11 H 4.042293 5.000086 4.156862 1.076913 2.135986 12 H 2.931873 4.172829 4.022561 1.075852 2.132156 13 C 3.214958 2.479403 2.400644 2.412969 1.374537 14 H 4.422387 4.042030 2.908575 2.131351 1.075889 15 H 4.042100 2.632045 2.534518 3.385178 2.124239 16 H 2.908920 2.534841 3.089601 2.706449 2.122586 11 12 13 14 15 11 H 0.000000 12 H 1.797548 0.000000 13 C 3.372021 2.705412 0.000000 14 H 2.439730 3.057623 2.111035 0.000000 15 H 4.251439 3.760768 1.075582 2.434732 0.000000 16 H 3.753106 2.556715 1.073665 3.055175 1.805345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903651 4.0348172 2.4718063 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7757889258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620545406 A.U. after 13 cycles Convg = 0.6404D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.56D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.75D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-09 7.22D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.74D-12 4.38D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012618632 0.002273866 -0.001455064 2 6 0.000105092 -0.003536909 -0.000463076 3 1 0.000027917 -0.000175053 0.000153170 4 1 -0.000456539 0.000072341 -0.000220653 5 6 -0.012610227 0.001264126 0.002289040 6 1 -0.000139710 -0.000137139 0.000055355 7 1 -0.000035936 0.000076735 -0.000025406 8 1 0.000438713 0.000170292 -0.000476559 9 6 -0.012609319 0.002283276 0.001448113 10 6 -0.000107622 -0.003552765 0.000469705 11 1 -0.000035263 -0.000173950 -0.000149895 12 1 0.000453139 0.000066945 0.000225627 13 6 0.012599468 0.001260850 -0.002278533 14 1 0.000146448 -0.000132556 -0.000058081 15 1 0.000047198 0.000078365 0.000017629 16 1 -0.000441992 0.000161576 0.000468630 ------------------------------------------------------------------- Cartesian Forces: Max 0.012618632 RMS 0.003795331 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # 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 -0.930654 1.213790 0.250361 2 6 0 -1.412394 -0.013022 -0.277833 3 1 0 -1.300600 2.123651 -0.193426 4 1 0 -0.840443 1.282639 1.321421 5 6 0 -1.022599 -1.199822 0.263238 6 1 0 -1.805891 -0.004866 -1.279083 7 1 0 -1.303516 -2.127358 -0.202136 8 1 0 -0.801089 -1.273165 1.310376 9 6 0 0.931332 1.213302 -0.250358 10 6 0 1.412357 -0.013777 0.277856 11 1 0 1.301744 2.122956 0.193462 12 1 0 0.841205 1.282208 -1.321421 13 6 0 1.021963 -1.200354 -0.263268 14 1 0 1.805725 -0.005851 1.279160 15 1 0 1.302322 -2.128051 0.202115 16 1 0 0.800485 -1.273551 -1.310425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419905 0.000000 3 H 1.077800 2.141260 0.000000 4 H 1.077055 2.136230 1.792710 0.000000 5 C 2.415397 1.361320 3.366200 2.704726 0.000000 6 H 2.142513 1.075829 2.442244 3.058167 2.102432 7 H 3.392204 2.118490 4.251019 3.763474 1.075086 8 H 2.706541 2.117560 3.748238 2.556130 1.072820 9 C 1.928137 2.645313 2.411119 2.369490 3.147188 10 C 2.645256 2.878891 3.485806 2.800862 2.708492 11 H 2.411104 3.485838 2.630946 2.562692 4.055649 12 H 2.369528 2.800966 2.562758 3.132499 3.485023 13 C 3.147161 2.708518 4.055637 3.484975 2.111266 14 H 3.167605 3.574992 4.043828 2.943500 3.233741 15 H 4.019504 3.474677 5.000863 4.180561 2.504117 16 H 3.408777 2.748093 4.147677 4.019124 2.409457 6 7 8 9 10 6 H 0.000000 7 H 2.432523 0.000000 8 H 3.053441 1.808251 0.000000 9 C 3.167744 4.019562 3.408767 0.000000 10 C 3.575089 3.474706 2.747999 1.419901 0.000000 11 H 4.043935 5.000904 4.147655 1.077799 2.141258 12 H 2.943718 4.180642 4.019131 1.077054 2.136230 13 C 3.233857 2.504182 2.409393 2.415392 1.361318 14 H 4.425876 4.045047 2.898713 2.142504 1.075830 15 H 4.045102 2.637008 2.526542 3.392198 2.118490 16 H 2.898921 2.526680 3.071422 2.706529 2.117558 11 12 13 14 15 11 H 0.000000 12 H 1.792713 0.000000 13 C 3.366195 2.704714 0.000000 14 H 2.442244 3.058172 2.102428 0.000000 15 H 4.251016 3.763463 1.075083 2.432524 0.000000 16 H 3.748225 2.556107 1.072822 3.053444 1.808255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881455 4.0320532 2.4699484 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563951853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623964284 A.U. after 10 cycles Convg = 0.7900D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.29D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.55D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-07 8.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 7.21D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.02D-12 4.03D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022834067 0.003792402 -0.003321777 2 6 -0.000000295 -0.005627238 -0.000722987 3 1 0.000086032 -0.000248994 0.000246812 4 1 -0.000534912 0.000131744 -0.000228699 5 6 -0.022731508 0.001887131 0.003960017 6 1 -0.000172385 -0.000212689 0.000038158 7 1 -0.000351657 0.000021870 0.000008966 8 1 0.000826374 0.000258703 -0.000665361 9 6 -0.022835987 0.003801945 0.003323876 10 6 0.000000957 -0.005628867 0.000721430 11 1 -0.000086147 -0.000248327 -0.000246801 12 1 0.000533862 0.000131086 0.000228233 13 6 0.022729746 0.001874752 -0.003959650 14 1 0.000175316 -0.000212889 -0.000039702 15 1 0.000353949 0.000020318 -0.000009195 16 1 -0.000827409 0.000259054 0.000666681 ------------------------------------------------------------------- Cartesian Forces: Max 0.022835987 RMS 0.006821767 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 -0.907615 1.217448 0.246716 2 6 0 -1.412328 -0.018603 -0.278539 3 1 0 -1.299467 2.122114 -0.191095 4 1 0 -0.845753 1.284284 1.321132 5 6 0 -1.045584 -1.197876 0.266951 6 1 0 -1.808437 -0.007021 -1.278670 7 1 0 -1.309380 -2.128191 -0.201990 8 1 0 -0.790851 -1.270524 1.305820 9 6 0 0.908291 1.216970 -0.246711 10 6 0 1.412291 -0.019360 0.278561 11 1 0 1.300611 2.121420 0.191128 12 1 0 0.846507 1.283848 -1.321129 13 6 0 1.044948 -1.198422 -0.266979 14 1 0 1.808298 -0.008010 1.278735 15 1 0 1.308200 -2.128889 0.201962 16 1 0 0.790236 -1.270906 -1.305866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434729 0.000000 3 H 1.078725 2.145473 0.000000 4 H 1.078269 2.139502 1.787357 0.000000 5 C 2.419346 1.350091 3.361041 2.704136 0.000000 6 H 2.153510 1.075778 2.444399 3.058300 2.094999 7 H 3.399419 2.113485 4.250331 3.765612 1.074699 8 H 2.706536 2.112755 3.742918 2.555444 1.072108 9 C 1.881750 2.629244 2.386750 2.353579 3.148485 10 C 2.629195 2.879033 3.487136 2.808061 2.725836 11 H 2.386737 3.487165 2.628022 2.566044 4.065477 12 H 2.353611 2.808150 2.566100 3.137720 3.501565 13 C 3.148461 2.725860 4.065464 3.501525 2.157638 14 H 3.153251 3.577380 4.044259 2.952255 3.253326 15 H 4.013702 3.476415 5.002544 4.188294 2.532055 16 H 3.388968 2.734036 4.137893 4.013300 2.418536 6 7 8 9 10 6 H 0.000000 7 H 2.430567 0.000000 8 H 3.051476 1.810512 0.000000 9 C 3.153364 4.013747 3.388962 0.000000 10 C 3.577458 3.476434 2.733955 1.434726 0.000000 11 H 4.044347 5.002578 4.137878 1.078725 2.145473 12 H 2.952435 4.188356 4.013305 1.078269 2.139502 13 C 3.253422 2.532104 2.418481 2.419339 1.350090 14 H 4.429570 4.050633 2.889680 2.153503 1.075778 15 H 4.050681 2.648566 2.522163 3.399413 2.113485 16 H 2.889852 2.522274 3.052989 2.706524 2.112754 11 12 13 14 15 11 H 0.000000 12 H 1.787361 0.000000 13 C 3.361038 2.704121 0.000000 14 H 2.444403 3.058305 2.094998 0.000000 15 H 4.250330 3.765600 1.074699 2.430570 0.000000 16 H 3.742906 2.555418 1.072109 3.051478 1.810516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848331 4.0278298 2.4670227 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7326638865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628955008 A.U. after 11 cycles Convg = 0.3460D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.04D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.29D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.98D-07 8.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.72D-10 6.95D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.40D-12 4.20D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029308032 0.004475727 -0.004753668 2 6 0.000093582 -0.006008541 -0.001189003 3 1 0.000285434 -0.000272075 0.000262668 4 1 -0.000358015 0.000148049 -0.000299633 5 6 -0.029281405 0.001599060 0.005355025 6 1 -0.000318535 -0.000202579 0.000059381 7 1 -0.000881823 -0.000032339 0.000127628 8 1 0.000918447 0.000295115 -0.000775803 9 6 -0.029309359 0.004489529 0.004755421 10 6 -0.000092839 -0.006009780 0.001186638 11 1 -0.000285597 -0.000272011 -0.000262919 12 1 0.000356979 0.000147578 0.000299791 13 6 0.029281049 0.001582593 -0.005353284 14 1 0.000320732 -0.000202933 -0.000060376 15 1 0.000882618 -0.000033019 -0.000128039 16 1 -0.000919301 0.000295627 0.000776171 ------------------------------------------------------------------- Cartesian Forces: Max 0.029309359 RMS 0.008733931 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94281 # 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 -0.884584 1.220761 0.242747 2 6 0 -1.412181 -0.023077 -0.279494 3 1 0 -1.296231 2.120560 -0.189189 4 1 0 -0.847808 1.285586 1.319600 5 6 0 -1.068747 -1.196702 0.271013 6 1 0 -1.811920 -0.008411 -1.278087 7 1 0 -1.319787 -2.129004 -0.200364 8 1 0 -0.782395 -1.268195 1.301099 9 6 0 0.885259 1.220294 -0.242741 10 6 0 1.412144 -0.023835 0.279514 11 1 0 1.297374 2.119866 0.189220 12 1 0 0.848553 1.285146 -1.319595 13 6 0 1.068111 -1.197261 -0.271040 14 1 0 1.811798 -0.009403 1.278144 15 1 0 1.318612 -2.129709 0.200333 16 1 0 0.781773 -1.268573 -1.301143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448526 0.000000 3 H 1.079658 2.148669 0.000000 4 H 1.079429 2.142013 1.781771 0.000000 5 C 2.424633 1.341045 3.356749 2.703721 0.000000 6 H 2.164197 1.075729 2.446252 3.058090 2.089031 7 H 3.406857 2.109437 4.249644 3.767291 1.074432 8 H 2.706558 2.108370 3.737465 2.554686 1.071535 9 C 1.835223 2.612576 2.360560 2.334244 3.150231 10 C 2.612533 2.879115 3.486174 2.811360 2.744178 11 H 2.360550 3.486200 2.621065 2.564291 4.074905 12 H 2.334271 2.811436 2.564339 3.137354 3.516482 13 C 3.150210 2.744199 4.074892 3.516449 2.204537 14 H 3.139399 3.580568 4.043471 2.958416 3.274376 15 H 4.010176 3.482149 5.005388 4.196472 2.564172 16 H 3.370033 2.721849 4.128046 4.005941 2.429252 6 7 8 9 10 6 H 0.000000 7 H 2.429114 0.000000 8 H 3.049455 1.812229 0.000000 9 C 3.139495 4.010215 3.370029 0.000000 10 C 3.580635 3.482164 2.721777 1.448522 0.000000 11 H 4.043546 5.005418 4.128036 1.079658 2.148670 12 H 2.958568 4.196522 4.005943 1.079429 2.142012 13 C 3.274459 2.564215 2.429202 2.424625 1.341043 14 H 4.434597 4.060237 2.883561 2.164191 1.075729 15 H 4.060278 2.668653 2.523514 3.406850 2.109437 16 H 2.883710 2.523611 3.036163 2.706544 2.108369 11 12 13 14 15 11 H 0.000000 12 H 1.781775 0.000000 13 C 3.356745 2.703705 0.000000 14 H 2.446257 3.058096 2.089031 0.000000 15 H 4.249643 3.767277 1.074431 2.429117 0.000000 16 H 3.737452 2.554658 1.071536 3.049457 1.812232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806458 4.0214917 2.4629665 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6984512358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634819389 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.83D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.02D-05 1.31D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-07 7.71D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.31D-10 6.49D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.13D-12 4.34D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031966810 0.004329883 -0.005675336 2 6 0.000265108 -0.005138852 -0.001610753 3 1 0.000568744 -0.000261858 0.000220537 4 1 -0.000004818 0.000123415 -0.000398950 5 6 -0.032473634 0.000867962 0.006287352 6 1 -0.000464181 -0.000112138 0.000087010 7 1 -0.001563926 -0.000067264 0.000312086 8 1 0.000771459 0.000261147 -0.000795389 9 6 -0.031968042 0.004345328 0.005677022 10 6 -0.000263956 -0.005139821 0.001608418 11 1 -0.000568836 -0.000261650 -0.000220771 12 1 0.000003877 0.000123202 0.000399087 13 6 0.032473199 0.000849874 -0.006285810 14 1 0.000465963 -0.000112555 -0.000087803 15 1 0.001564307 -0.000068240 -0.000312338 16 1 -0.000772074 0.000261566 0.000795639 ------------------------------------------------------------------- Cartesian Forces: Max 0.032473634 RMS 0.009577540 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25703 # 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 -0.861899 1.223589 0.238522 2 6 0 -1.411911 -0.026426 -0.280668 3 1 0 -1.290649 2.119118 -0.187808 4 1 0 -0.846553 1.286483 1.317039 5 6 0 -1.092153 -1.196187 0.275409 6 1 0 -1.816368 -0.008782 -1.277274 7 1 0 -1.335673 -2.129744 -0.197058 8 1 0 -0.776322 -1.266450 1.296472 9 6 0 0.862573 1.223133 -0.238516 10 6 0 1.411875 -0.027184 0.280686 11 1 0 1.291792 2.118427 0.187838 12 1 0 0.847290 1.286042 -1.317033 13 6 0 1.091517 -1.196759 -0.275435 14 1 0 1.816261 -0.009777 1.277326 15 1 0 1.334500 -2.130458 0.197025 16 1 0 0.775695 -1.266824 -1.296515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461030 0.000000 3 H 1.080536 2.150974 0.000000 4 H 1.080458 2.143835 1.776252 0.000000 5 C 2.430986 1.334095 3.353390 2.703510 0.000000 6 H 2.174256 1.075695 2.447708 3.057567 2.084525 7 H 3.414532 2.106359 4.249111 3.768598 1.074269 8 H 2.706820 2.104520 3.732250 2.553981 1.071100 9 C 1.789237 2.595468 2.332751 2.311899 3.152489 10 C 2.595431 2.879043 3.482778 2.810738 2.763468 11 H 2.332743 3.482801 2.609619 2.557293 4.083814 12 H 2.311921 2.810803 2.557333 3.131684 3.529699 13 C 3.152470 2.763486 4.083802 3.529671 2.252075 14 H 3.126155 3.584511 4.041251 2.961832 3.297011 15 H 4.009429 3.492551 5.009831 4.205581 2.601471 16 H 3.352642 2.712223 4.118691 3.997716 2.442293 6 7 8 9 10 6 H 0.000000 7 H 2.428254 0.000000 8 H 3.047556 1.813500 0.000000 9 C 3.126238 4.009462 3.352639 0.000000 10 C 3.584569 3.492566 2.712159 1.461026 0.000000 11 H 4.041316 5.009858 4.118684 1.080536 2.150974 12 H 2.961964 4.205623 3.997716 1.080458 2.143834 13 C 3.297085 2.601510 2.442247 2.430978 1.334093 14 H 4.440944 4.074648 2.881159 2.174250 1.075696 15 H 4.074683 2.699096 2.531968 3.414526 2.106359 16 H 2.881290 2.532057 3.021976 2.706806 2.104518 11 12 13 14 15 11 H 0.000000 12 H 1.776255 0.000000 13 C 3.353385 2.703493 0.000000 14 H 2.447715 3.057572 2.084525 0.000000 15 H 4.249110 3.768583 1.074269 2.428257 0.000000 16 H 3.732236 2.553952 1.071101 3.047557 1.813502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760697 4.0122974 2.4577043 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6514793841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640969356 A.U. after 11 cycles Convg = 0.2397D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.83D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.63D-07 7.06D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.13D-10 5.82D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-12 3.90D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031369629 0.003581582 -0.006002510 2 6 0.000466915 -0.003721296 -0.001868672 3 1 0.000838337 -0.000223905 0.000152198 4 1 0.000368816 0.000074406 -0.000465383 5 6 -0.033140817 0.000168950 0.006715997 6 1 -0.000581384 0.000025276 0.000119118 7 1 -0.002274118 -0.000071642 0.000512081 8 1 0.000469087 0.000169105 -0.000741050 9 6 -0.031370950 0.003596920 0.006004103 10 6 -0.000465252 -0.003722008 0.001866479 11 1 -0.000838421 -0.000223547 -0.000152410 12 1 -0.000369670 0.000074432 0.000465506 13 6 0.033140191 0.000150539 -0.006714703 14 1 0.000582899 0.000024817 -0.000119768 15 1 0.002274326 -0.000072969 -0.000512224 16 1 -0.000469587 0.000169341 0.000741238 ------------------------------------------------------------------- Cartesian Forces: Max 0.033140817 RMS 0.009578000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033142308 Current lowest Hessian eigenvalue = 0.0004409332 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57122 # 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 -0.840045 1.225813 0.234192 2 6 0 -1.411510 -0.028734 -0.282002 3 1 0 -1.282908 2.117875 -0.186926 4 1 0 -0.842360 1.286898 1.313782 5 6 0 -1.115953 -1.196136 0.280092 6 1 0 -1.821774 -0.007938 -1.276159 7 1 0 -1.357793 -2.130245 -0.191980 8 1 0 -0.773096 -1.265558 1.292136 9 6 0 0.840718 1.225368 -0.234184 10 6 0 1.411476 -0.029493 0.282019 11 1 0 1.284051 2.117188 0.186954 12 1 0 0.843090 1.286458 -1.313774 13 6 0 1.115317 -1.196721 -0.280117 14 1 0 1.821679 -0.008937 1.276206 15 1 0 1.356622 -2.130972 0.191946 16 1 0 0.772466 -1.265930 -1.292178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472045 0.000000 3 H 1.081315 2.152559 0.000000 4 H 1.081320 2.145075 1.771082 0.000000 5 C 2.438046 1.328958 3.350918 2.703484 0.000000 6 H 2.183367 1.075684 2.448650 3.056738 2.081325 7 H 3.422399 2.104125 4.248784 3.769597 1.074197 8 H 2.707518 2.101241 3.727620 2.553487 1.070796 9 C 1.744804 2.578292 2.304038 2.287518 3.155428 10 C 2.578260 2.878779 3.477183 2.806634 2.783695 11 H 2.304032 3.477204 2.594044 2.545731 4.092286 12 H 2.287536 2.806690 2.545763 3.121665 3.541403 13 C 3.155411 2.783712 4.092275 3.541380 2.300521 14 H 3.113707 3.589138 4.037641 2.962719 3.321350 15 H 4.011874 3.508075 5.016310 4.216145 2.644866 16 H 3.337481 2.705709 4.110509 3.989439 2.458257 6 7 8 9 10 6 H 0.000000 7 H 2.427944 0.000000 8 H 3.045894 1.814429 0.000000 9 C 3.113779 4.011904 3.337478 0.000000 10 C 3.589190 3.508089 2.705651 1.472041 0.000000 11 H 4.037697 5.016335 4.110504 1.081315 2.152559 12 H 2.962832 4.216180 3.989437 1.081319 2.145074 13 C 3.321416 2.644903 2.458215 2.438038 1.328957 14 H 4.448518 4.094455 2.883090 2.183362 1.075684 15 H 4.094485 2.741432 2.548540 3.422392 2.104124 16 H 2.883206 2.548623 3.011219 2.707504 2.101239 11 12 13 14 15 11 H 0.000000 12 H 1.771085 0.000000 13 C 3.350912 2.703467 0.000000 14 H 2.448657 3.056743 2.081325 0.000000 15 H 4.248783 3.769581 1.074196 2.427948 0.000000 16 H 3.727604 2.553457 1.070796 3.045895 1.814432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717627 3.9990599 2.4510450 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5869643865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646974998 A.U. after 11 cycles Convg = 0.1851D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-07 6.27D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.84D-10 5.88D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-12 2.99D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028242578 0.002515510 -0.005705053 2 6 0.000603379 -0.002296015 -0.001922948 3 1 0.001003352 -0.000173984 0.000090107 4 1 0.000640578 0.000012759 -0.000471462 5 6 -0.032154435 -0.000239304 0.006678378 6 1 -0.000657245 0.000173359 0.000153340 7 1 -0.002897631 -0.000032602 0.000685288 8 1 0.000104765 0.000043242 -0.000639792 9 6 -0.028244111 0.002529378 0.005706538 10 6 -0.000601316 -0.002296515 0.001920938 11 1 -0.001003437 -0.000173524 -0.000090293 12 1 -0.000641344 0.000012963 0.000471562 13 6 0.032153728 -0.000257170 -0.006677325 14 1 0.000658568 0.000172885 -0.000153878 15 1 0.002897785 -0.000034248 -0.000685355 16 1 -0.000105215 0.000043265 0.000639953 ------------------------------------------------------------------- Cartesian Forces: Max 0.032154435 RMS 0.008981300 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88539 # 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 -0.819672 1.227339 0.229993 2 6 0 -1.411039 -0.030141 -0.283424 3 1 0 -1.273641 2.116839 -0.186380 4 1 0 -0.835987 1.286727 1.310242 5 6 0 -1.140405 -1.196320 0.285004 6 1 0 -1.828120 -0.005751 -1.274668 7 1 0 -1.386742 -2.130220 -0.185145 8 1 0 -0.773085 -1.265758 1.288225 9 6 0 0.820344 1.226904 -0.229984 10 6 0 1.411007 -0.030900 0.283439 11 1 0 1.274783 2.116156 0.186406 12 1 0 0.836710 1.286289 -1.310233 13 6 0 1.139768 -1.196918 -0.285028 14 1 0 1.828037 -0.006755 1.274711 15 1 0 1.385571 -2.130964 0.185111 16 1 0 0.772450 -1.266131 -1.288267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481408 0.000000 3 H 1.081972 2.153560 0.000000 4 H 1.082004 2.145833 1.766495 0.000000 5 C 2.445408 1.325264 3.349175 2.703573 0.000000 6 H 2.191229 1.075693 2.448920 3.055584 2.079178 7 H 3.430323 2.102518 4.248565 3.770285 1.074194 8 H 2.708793 2.098527 3.723839 2.553355 1.070607 9 C 1.703300 2.561658 2.275667 2.262589 3.159393 10 C 2.561630 2.878416 3.469992 2.799901 2.804979 11 H 2.275662 3.470010 2.575545 2.531068 4.100652 12 H 2.262603 2.799947 2.531095 3.108827 3.552058 13 C 3.159379 2.804994 4.100641 3.552040 2.350346 14 H 3.102384 3.594432 4.032970 2.961652 3.347571 15 H 4.017874 3.529024 5.025261 4.228694 2.695198 16 H 3.325260 2.702777 4.104281 3.982010 2.477714 6 7 8 9 10 6 H 0.000000 7 H 2.428012 0.000000 8 H 3.044526 1.815128 0.000000 9 C 3.102445 4.017900 3.325258 0.000000 10 C 3.594478 3.529038 2.702725 1.481404 0.000000 11 H 4.033018 5.025284 4.104279 1.081972 2.153561 12 H 2.961748 4.228723 3.982006 1.082004 2.145832 13 C 3.347630 2.695233 2.477674 2.445399 1.325263 14 H 4.457221 4.120083 2.889827 2.191225 1.075693 15 H 4.120109 2.796928 2.573953 3.430315 2.102518 16 H 2.889931 2.574031 3.004495 2.708778 2.098525 11 12 13 14 15 11 H 0.000000 12 H 1.766498 0.000000 13 C 3.349170 2.703555 0.000000 14 H 2.448928 3.055589 2.079179 0.000000 15 H 4.248565 3.770268 1.074193 2.428017 0.000000 16 H 3.723824 2.553323 1.070608 3.044527 1.815130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684431 3.9800310 2.4426067 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4934540293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652547818 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.41D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-07 5.82D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.39D-10 5.82D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.82D-12 2.74D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023341172 0.001378604 -0.004842884 2 6 0.000558119 -0.001139711 -0.001792788 3 1 0.001013773 -0.000128924 0.000056592 4 1 0.000751754 -0.000054124 -0.000415486 5 6 -0.030187262 -0.000319031 0.006267582 6 1 -0.000689611 0.000302333 0.000184076 7 1 -0.003349933 0.000053989 0.000804349 8 1 -0.000251860 -0.000089392 -0.000518228 9 6 -0.023342926 0.001390070 0.004844231 10 6 -0.000555875 -0.001140091 0.001790993 11 1 -0.001013860 -0.000128444 -0.000056745 12 1 -0.000752429 -0.000053832 0.000415569 13 6 0.030186630 -0.000335856 -0.006266744 14 1 0.000690777 0.000301870 -0.000184525 15 1 0.003350106 0.000052117 -0.000804368 16 1 0.000251426 -0.000089576 0.000518376 ------------------------------------------------------------------- Cartesian Forces: Max 0.030187262 RMS 0.008011157 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19950 # 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 -0.801614 1.228098 0.226241 2 6 0 -1.410670 -0.030801 -0.284856 3 1 0 -1.263885 2.115941 -0.185879 4 1 0 -0.828481 1.285819 1.306885 5 6 0 -1.165815 -1.196519 0.290079 6 1 0 -1.835387 -0.002176 -1.272764 7 1 0 -1.422853 -2.129279 -0.176691 8 1 0 -0.776631 -1.267234 1.284838 9 6 0 0.802284 1.227672 -0.226232 10 6 0 1.410639 -0.031561 0.284870 11 1 0 1.265026 2.115263 0.185903 12 1 0 0.829198 1.285385 -1.306874 13 6 0 1.165177 -1.197131 -0.290102 14 1 0 1.835315 -0.003185 1.272802 15 1 0 1.421685 -2.130043 0.176657 16 1 0 0.775991 -1.267609 -1.284879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488959 0.000000 3 H 1.082498 2.154030 0.000000 4 H 1.082518 2.146177 1.762675 0.000000 5 C 2.452649 1.322650 3.347916 2.703644 0.000000 6 H 2.197561 1.075716 2.448337 3.054076 2.077801 7 H 3.438062 2.101299 4.248205 3.770566 1.074236 8 H 2.710707 2.096357 3.721061 2.553675 1.070519 9 C 1.666499 2.546441 2.249379 2.239023 3.164916 10 C 2.546418 2.878259 3.462145 2.791714 2.827591 11 H 2.249375 3.462161 2.556094 2.515422 4.109469 12 H 2.239034 2.791752 2.515443 3.095099 3.562328 13 C 3.164904 2.827604 4.109459 3.562315 2.402110 14 H 3.092691 3.600484 4.027839 2.959477 3.375881 15 H 4.027732 3.555565 5.037072 4.243675 2.753086 16 H 3.316757 2.703928 4.100891 3.976376 2.501231 6 7 8 9 10 6 H 0.000000 7 H 2.428194 0.000000 8 H 3.043462 1.815707 0.000000 9 C 3.092744 4.027755 3.316754 0.000000 10 C 3.600524 3.555579 2.703881 1.488956 0.000000 11 H 4.027880 5.037093 4.100891 1.082498 2.154031 12 H 2.959559 4.243699 3.976370 1.082518 2.146176 13 C 3.375933 2.753119 2.501194 2.452640 1.322649 14 H 4.466985 4.151742 2.901762 2.197559 1.075716 15 H 4.151764 2.866400 2.608658 3.438055 2.101299 16 H 2.901855 2.608730 3.002346 2.710692 2.096355 11 12 13 14 15 11 H 0.000000 12 H 1.762677 0.000000 13 C 3.347911 2.703626 0.000000 14 H 2.448346 3.054082 2.077802 0.000000 15 H 4.248205 3.770550 1.074236 2.428199 0.000000 16 H 3.721045 2.553643 1.070520 3.043463 1.815708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667993 3.9529772 2.4318044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3501859456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657523018 A.U. after 11 cycles Convg = 0.1697D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.31D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.59D-05 9.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.24D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.85D-10 5.36D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-12 2.94D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017526042 0.000358991 -0.003590213 2 6 0.000234952 -0.000338993 -0.001527443 3 1 0.000873755 -0.000098342 0.000059521 4 1 0.000707556 -0.000120613 -0.000313720 5 6 -0.027696305 -0.000163797 0.005594168 6 1 -0.000683127 0.000392602 0.000203890 7 1 -0.003578629 0.000179644 0.000857063 8 1 -0.000558839 -0.000204798 -0.000394998 9 6 -0.017527943 0.000367571 0.003591394 10 6 -0.000232766 -0.000339399 0.001525883 11 1 -0.000873843 -0.000097927 -0.000059639 12 1 -0.000708137 -0.000120314 0.000313791 13 6 0.027695861 -0.000179306 -0.005593515 14 1 0.000684149 0.000392174 -0.000204266 15 1 0.003578862 0.000177668 -0.000857058 16 1 0.000558413 -0.000205162 0.000395142 ------------------------------------------------------------------- Cartesian Forces: Max 0.027696305 RMS 0.006883716 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51352 # 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 -0.786772 1.228061 0.223286 2 6 0 -1.410725 -0.030868 -0.286208 3 1 0 -1.254924 2.115068 -0.185030 4 1 0 -0.821016 1.283998 1.304178 5 6 0 -1.192363 -1.196547 0.295213 6 1 0 -1.843507 0.002708 -1.270482 7 1 0 -1.465810 -2.127005 -0.166954 8 1 0 -0.784047 -1.270058 1.282064 9 6 0 0.787440 1.227643 -0.223275 10 6 0 1.410696 -0.031628 0.286221 11 1 0 1.256064 2.114394 0.185054 12 1 0 0.821726 1.283567 -1.304166 13 6 0 1.191725 -1.197175 -0.295236 14 1 0 1.843446 0.001694 1.270516 15 1 0 1.464644 -2.127792 0.166920 16 1 0 0.783403 -1.270437 -1.282103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494592 0.000000 3 H 1.082899 2.153962 0.000000 4 H 1.082880 2.146150 1.759742 0.000000 5 C 2.459350 1.320811 3.346841 2.703519 0.000000 6 H 2.202163 1.075742 2.446773 3.052223 2.076921 7 H 3.445265 2.100249 4.247350 3.770270 1.074301 8 H 2.713230 2.094706 3.719296 2.554419 1.070514 9 C 1.636326 2.533721 2.227159 2.218878 3.172562 10 C 2.533702 2.878905 3.454839 2.783460 2.851848 11 H 2.227157 3.454852 2.538114 2.501251 4.119377 12 H 2.218887 2.783490 2.501267 3.082541 3.572889 13 C 3.172552 2.851859 4.119367 3.572880 2.456116 14 H 3.085241 3.607504 4.023041 2.957160 3.406338 15 H 4.041510 3.587501 5.051909 4.261210 2.818397 16 H 3.312724 2.709711 4.101218 3.973431 2.529236 6 7 8 9 10 6 H 0.000000 7 H 2.428190 0.000000 8 H 3.042676 1.816263 0.000000 9 C 3.085285 4.041530 3.312722 0.000000 10 C 3.607539 3.587514 2.709670 1.494590 0.000000 11 H 4.023076 5.051928 4.101219 1.082899 2.153963 12 H 2.957228 4.261229 3.973423 1.082879 2.146149 13 C 3.406384 2.818427 2.529201 2.459342 1.320810 14 H 4.477755 4.189136 2.919111 2.202161 1.075742 15 H 4.189155 2.949412 2.652521 3.445258 2.100249 16 H 2.919193 2.652588 3.005304 2.713215 2.094704 11 12 13 14 15 11 H 0.000000 12 H 1.759744 0.000000 13 C 3.346835 2.703501 0.000000 14 H 2.446783 3.052229 2.076923 0.000000 15 H 4.247350 3.770253 1.074301 2.428195 0.000000 16 H 3.719280 2.554387 1.070515 3.042676 1.816264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673975 3.9157909 2.4180120 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1303821960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661854889 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.23D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.38D-07 4.93D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.27D-10 4.80D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.32D-12 3.13D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011838055 -0.000420388 -0.002233089 2 6 -0.000387563 0.000128085 -0.001187839 3 1 0.000641311 -0.000082379 0.000092346 4 1 0.000563998 -0.000180216 -0.000195185 5 6 -0.024991825 0.000088537 0.004769998 6 1 -0.000647433 0.000435887 0.000206613 7 1 -0.003566561 0.000320988 0.000843836 8 1 -0.000794155 -0.000284913 -0.000281180 9 6 -0.011839980 -0.000414636 0.002234082 10 6 0.000389500 0.000127469 0.001186522 11 1 -0.000641398 -0.000082074 -0.000092422 12 1 -0.000564492 -0.000179964 0.000195243 13 6 0.024991618 0.000074477 -0.004769486 14 1 0.000648311 0.000435507 -0.000206932 15 1 0.003566874 0.000319039 -0.000843827 16 1 0.000793741 -0.000285419 0.000281318 ------------------------------------------------------------------- Cartesian Forces: Max 0.024991825 RMS 0.005809619 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82742 # 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 -0.775693 1.227273 0.221373 2 6 0 -1.411640 -0.030501 -0.287383 3 1 0 -1.247844 2.114123 -0.183444 4 1 0 -0.814549 1.281143 1.302455 5 6 0 -1.219909 -1.196286 0.300237 6 1 0 -1.852313 0.008643 -1.267969 7 1 0 -1.514104 -2.123131 -0.156546 8 1 0 -0.795433 -1.274093 1.279982 9 6 0 0.776359 1.226860 -0.221361 10 6 0 1.411613 -0.031261 0.287393 11 1 0 1.248983 2.113452 0.183468 12 1 0 0.815253 1.280714 -1.302442 13 6 0 1.219270 -1.196929 -0.300259 14 1 0 1.852264 0.007624 1.268000 15 1 0 1.512942 -2.123945 0.156513 16 1 0 0.794783 -1.274480 -1.280020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498418 0.000000 3 H 1.083192 2.153379 0.000000 4 H 1.083121 2.145812 1.757697 0.000000 5 C 2.465195 1.319513 3.345674 2.703037 0.000000 6 H 2.205064 1.075767 2.444303 3.050129 2.076308 7 H 3.451562 2.099219 4.245696 3.769236 1.074357 8 H 2.716225 2.093530 3.718373 2.555406 1.070577 9 C 1.613963 2.524411 2.210446 2.203622 3.182575 10 C 2.524396 2.881167 3.449213 2.776428 2.877908 11 H 2.210444 3.449224 2.523643 2.490590 4.130791 12 H 2.203628 2.776451 2.490602 3.072743 3.584131 13 C 3.182567 2.877917 4.130782 3.584125 2.512009 14 H 3.080443 3.615762 4.019290 2.955491 3.438635 15 H 4.058660 3.623911 5.069391 4.280773 2.889581 16 H 3.313509 2.720499 4.105780 3.973706 2.561700 6 7 8 9 10 6 H 0.000000 7 H 2.427778 0.000000 8 H 3.042114 1.816856 0.000000 9 C 3.080480 4.058677 3.313506 0.000000 10 C 3.615792 3.623923 2.720462 1.498415 0.000000 11 H 4.019319 5.069408 4.105782 1.083192 2.153380 12 H 2.955548 4.280788 3.973697 1.083121 2.145810 13 C 3.438676 2.889609 2.561668 2.465187 1.319512 14 H 4.489435 4.231061 2.941639 2.205063 1.075767 15 H 4.231078 3.043192 2.704261 3.451556 2.099219 16 H 2.941711 2.704322 3.013702 2.716211 2.093528 11 12 13 14 15 11 H 0.000000 12 H 1.757698 0.000000 13 C 3.345668 2.703020 0.000000 14 H 2.444313 3.050135 2.076310 0.000000 15 H 4.245696 3.769220 1.074357 2.427782 0.000000 16 H 3.718357 2.555375 1.070578 3.042115 1.816857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705392 3.8677725 2.4009472 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8146827296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665598196 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 4.92D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.21D-10 4.74D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.05D-12 3.29D-07. Inverted reduced A of dimension 225 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007266174 -0.000922333 -0.001076167 2 6 -0.001205439 0.000348428 -0.000837829 3 1 0.000405345 -0.000074650 0.000138378 4 1 0.000399959 -0.000225849 -0.000091178 5 6 -0.022298995 0.000323114 0.003907930 6 1 -0.000595639 0.000437052 0.000191214 7 1 -0.003345593 0.000441844 0.000775170 8 1 -0.000949073 -0.000321400 -0.000184043 9 6 -0.007268003 -0.000918839 0.001076970 10 6 0.001207026 0.000347479 0.000836743 11 1 -0.000405429 -0.000074464 -0.000138415 12 1 -0.000400372 -0.000225654 0.000091228 13 6 0.022299001 0.000310514 -0.003907529 14 1 0.000596376 0.000436723 -0.000191482 15 1 0.003345976 0.000440037 -0.000775163 16 1 0.000948684 -0.000322003 0.000184172 ------------------------------------------------------------------- Cartesian Forces: Max 0.022299001 RMS 0.004931737 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14132 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04627 -3.14132 2 -0.04253 -2.82742 3 -0.03820 -2.51352 4 -0.03323 -2.19950 5 -0.02765 -1.88539 6 -0.02165 -1.57122 7 -0.01550 -1.25703 8 -0.00963 -0.94281 9 -0.00464 -0.62858 10 -0.00123 -0.31435 11 0.00000 0.00000 12 -0.00123 0.31432 13 -0.00465 0.62856 14 -0.00965 0.94279 15 -0.01551 1.25700 16 -0.02166 1.57120 17 -0.02766 1.88536 18 -0.03323 2.19948 19 -0.03821 2.51350 20 -0.04254 2.82740 21 -0.04628 3.14130 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775693 1.227273 0.221373 2 6 0 -1.411640 -0.030501 -0.287383 3 1 0 -1.247844 2.114123 -0.183444 4 1 0 -0.814549 1.281143 1.302455 5 6 0 -1.219909 -1.196286 0.300237 6 1 0 -1.852313 0.008643 -1.267969 7 1 0 -1.514104 -2.123131 -0.156546 8 1 0 -0.795433 -1.274093 1.279982 9 6 0 0.776359 1.226860 -0.221361 10 6 0 1.411613 -0.031261 0.287393 11 1 0 1.248983 2.113452 0.183468 12 1 0 0.815253 1.280714 -1.302442 13 6 0 1.219270 -1.196929 -0.300259 14 1 0 1.852264 0.007624 1.268000 15 1 0 1.512942 -2.123945 0.156513 16 1 0 0.794783 -1.274480 -1.280020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498418 0.000000 3 H 1.083192 2.153379 0.000000 4 H 1.083121 2.145812 1.757697 0.000000 5 C 2.465195 1.319513 3.345674 2.703037 0.000000 6 H 2.205064 1.075767 2.444303 3.050129 2.076308 7 H 3.451562 2.099219 4.245696 3.769236 1.074357 8 H 2.716225 2.093530 3.718373 2.555406 1.070577 9 C 1.613963 2.524411 2.210446 2.203622 3.182575 10 C 2.524396 2.881167 3.449213 2.776428 2.877908 11 H 2.210444 3.449224 2.523643 2.490590 4.130791 12 H 2.203628 2.776451 2.490602 3.072743 3.584131 13 C 3.182567 2.877917 4.130782 3.584125 2.512009 14 H 3.080443 3.615762 4.019290 2.955491 3.438635 15 H 4.058660 3.623911 5.069391 4.280773 2.889581 16 H 3.313509 2.720499 4.105780 3.973706 2.561700 6 7 8 9 10 6 H 0.000000 7 H 2.427778 0.000000 8 H 3.042114 1.816856 0.000000 9 C 3.080480 4.058677 3.313506 0.000000 10 C 3.615792 3.623923 2.720462 1.498415 0.000000 11 H 4.019319 5.069408 4.105782 1.083192 2.153380 12 H 2.955548 4.280788 3.973697 1.083121 2.145810 13 C 3.438676 2.889609 2.561668 2.465187 1.319512 14 H 4.489435 4.231061 2.941639 2.205063 1.075767 15 H 4.231078 3.043192 2.704261 3.451556 2.099219 16 H 2.941711 2.704322 3.013702 2.716211 2.093528 11 12 13 14 15 11 H 0.000000 12 H 1.757698 0.000000 13 C 3.345668 2.703020 0.000000 14 H 2.444313 3.050135 2.076310 0.000000 15 H 4.245696 3.769220 1.074357 2.427782 0.000000 16 H 3.718357 2.555375 1.070578 3.042115 1.816857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705392 3.8677725 2.4009472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16770 -11.16763 -11.15707 -11.15698 -11.15457 Alpha occ. eigenvalues -- -11.15377 -1.10303 -1.03385 -0.97325 -0.86259 Alpha occ. eigenvalues -- -0.76053 -0.74724 -0.65514 -0.63306 -0.60220 Alpha occ. eigenvalues -- -0.57512 -0.54481 -0.52019 -0.51149 -0.47098 Alpha occ. eigenvalues -- -0.46525 -0.37312 -0.31641 Alpha virt. eigenvalues -- 0.17114 0.20813 0.28820 0.29002 0.31568 Alpha virt. eigenvalues -- 0.32414 0.33416 0.36479 0.37098 0.37594 Alpha virt. eigenvalues -- 0.38338 0.39775 0.43279 0.50501 0.53050 Alpha virt. eigenvalues -- 0.58297 0.58822 0.87013 0.88185 0.91885 Alpha virt. eigenvalues -- 0.95891 1.01237 1.01705 1.03452 1.04752 Alpha virt. eigenvalues -- 1.06461 1.08094 1.11872 1.13818 1.18979 Alpha virt. eigenvalues -- 1.21103 1.27260 1.29466 1.33496 1.34168 Alpha virt. eigenvalues -- 1.35230 1.38082 1.40418 1.40952 1.45054 Alpha virt. eigenvalues -- 1.46568 1.48386 1.60893 1.63237 1.68567 Alpha virt. eigenvalues -- 1.75220 1.97124 1.99195 2.22000 2.37121 Alpha virt. eigenvalues -- 2.62761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439117 0.296244 0.386975 0.390255 -0.098646 -0.037521 2 C 0.296244 5.321927 -0.040326 -0.047260 0.539540 0.404797 3 H 0.386975 -0.040326 0.493961 -0.023473 0.003113 -0.002148 4 H 0.390255 -0.047260 -0.023473 0.496114 0.000632 0.002054 5 C -0.098646 0.539540 0.003113 0.000632 5.268163 -0.043725 6 H -0.037521 0.404797 -0.002148 0.002054 -0.043725 0.461916 7 H 0.002801 -0.049765 -0.000054 0.000002 0.392703 -0.002250 8 H -0.001627 -0.053817 0.000008 0.001783 0.403703 0.002293 9 C 0.245448 -0.094152 -0.035944 -0.040230 -0.003826 0.001233 10 C -0.094157 -0.022951 0.003411 -0.001841 -0.022476 0.000104 11 H -0.035944 0.003410 -0.000623 -0.001435 0.000021 -0.000041 12 H -0.040229 -0.001840 -0.001435 0.002522 0.000325 0.000564 13 C -0.003826 -0.022475 0.000021 0.000325 -0.046262 -0.000024 14 H 0.001233 0.000104 -0.000041 0.000564 -0.000024 0.000003 15 H -0.000040 0.000388 0.000001 0.000000 0.001282 -0.000003 16 H 0.000139 -0.003009 -0.000011 0.000024 -0.004175 0.000248 7 8 9 10 11 12 1 C 0.002801 -0.001627 0.245448 -0.094157 -0.035944 -0.040229 2 C -0.049765 -0.053817 -0.094152 -0.022951 0.003410 -0.001840 3 H -0.000054 0.000008 -0.035944 0.003411 -0.000623 -0.001435 4 H 0.000002 0.001783 -0.040230 -0.001841 -0.001435 0.002522 5 C 0.392703 0.403703 -0.003826 -0.022476 0.000021 0.000325 6 H -0.002250 0.002293 0.001233 0.000104 -0.000041 0.000564 7 H 0.471307 -0.023087 -0.000040 0.000388 0.000001 0.000000 8 H -0.023087 0.461507 0.000139 -0.003009 -0.000011 0.000024 9 C -0.000040 0.000139 5.439115 0.296245 0.386975 0.390255 10 C 0.000388 -0.003009 0.296245 5.321934 -0.040326 -0.047260 11 H 0.000001 -0.000011 0.386975 -0.040326 0.493961 -0.023472 12 H 0.000000 0.000024 0.390255 -0.047260 -0.023472 0.496112 13 C 0.001283 -0.004176 -0.098649 0.539540 0.003113 0.000632 14 H -0.000003 0.000248 -0.037521 0.404797 -0.002148 0.002054 15 H -0.000061 0.000033 0.002801 -0.049765 -0.000054 0.000002 16 H 0.000033 0.000371 -0.001627 -0.053817 0.000008 0.001783 13 14 15 16 1 C -0.003826 0.001233 -0.000040 0.000139 2 C -0.022475 0.000104 0.000388 -0.003009 3 H 0.000021 -0.000041 0.000001 -0.000011 4 H 0.000325 0.000564 0.000000 0.000024 5 C -0.046262 -0.000024 0.001282 -0.004175 6 H -0.000024 0.000003 -0.000003 0.000248 7 H 0.001283 -0.000003 -0.000061 0.000033 8 H -0.004176 0.000248 0.000033 0.000371 9 C -0.098649 -0.037521 0.002801 -0.001627 10 C 0.539540 0.404797 -0.049765 -0.053817 11 H 0.003113 -0.002148 -0.000054 0.000008 12 H 0.000632 0.002054 0.000002 0.001783 13 C 5.268164 -0.043725 0.392703 0.403703 14 H -0.043725 0.461916 -0.002250 0.002293 15 H 0.392703 -0.002250 0.471307 -0.023087 16 H 0.403703 0.002293 -0.023087 0.461507 Mulliken atomic charges: 1 1 C -0.450220 2 C -0.230817 3 H 0.216563 4 H 0.219963 5 C -0.390348 6 H 0.212499 7 H 0.206743 8 H 0.215617 9 C -0.450220 10 C -0.230817 11 H 0.216564 12 H 0.219962 13 C -0.390347 14 H 0.212499 15 H 0.206743 16 H 0.215616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013694 2 C -0.018318 5 C 0.032012 9 C -0.013694 10 C -0.018318 13 C 0.032013 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.999518 2 C -0.427129 3 H 0.515383 4 H 0.402153 5 C -0.842470 6 H 0.482314 7 H 0.523718 8 H 0.345548 9 C -0.999518 10 C -0.427117 11 H 0.515383 12 H 0.402154 13 C -0.842468 14 H 0.482305 15 H 0.523713 16 H 0.345550 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081982 2 C 0.055185 3 H 0.000000 4 H 0.000000 5 C 0.026796 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.081982 10 C 0.055188 11 H 0.000000 12 H 0.000000 13 C 0.026795 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.9692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0320 Z= 0.0000 Tot= 0.0320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7230 YY= -36.2565 ZZ= -37.3072 XY= 0.0020 XZ= 2.4214 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6274 YY= 2.8390 ZZ= 1.7884 XY= 0.0020 XZ= 2.4214 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -3.6239 ZZZ= 0.0000 XYY= -0.0018 XXY= 1.4921 XXZ= -0.0005 XZZ= 0.0001 YZZ= -0.2762 YYZ= 0.0003 XYZ= -0.5295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.6051 YYYY= -313.9800 ZZZZ= -87.8873 XXXY= 0.0201 XXXZ= 15.8527 YYYX= 0.0073 YYYZ= -0.0041 ZZZX= 4.3191 ZZZY= -0.0019 XXYY= -114.0154 XXZZ= -76.5461 YYZZ= -69.9813 XXYZ= -0.0022 YYXZ= 4.1510 ZZXY= 0.0016 N-N= 2.308146827296D+02 E-N=-1.000112857807D+03 KE= 2.313642493394D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.723 0.007 63.554 7.903 -0.002 45.865 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007266174 -0.000922333 -0.001076167 2 6 -0.001205439 0.000348428 -0.000837829 3 1 0.000405345 -0.000074650 0.000138378 4 1 0.000399959 -0.000225849 -0.000091178 5 6 -0.022298995 0.000323114 0.003907930 6 1 -0.000595639 0.000437052 0.000191214 7 1 -0.003345593 0.000441844 0.000775170 8 1 -0.000949073 -0.000321400 -0.000184043 9 6 -0.007268003 -0.000918839 0.001076970 10 6 0.001207026 0.000347479 0.000836743 11 1 -0.000405429 -0.000074464 -0.000138415 12 1 -0.000400372 -0.000225654 0.000091228 13 6 0.022299001 0.000310514 -0.003907529 14 1 0.000596376 0.000436723 -0.000191482 15 1 0.003345976 0.000440037 -0.000775163 16 1 0.000948684 -0.000322003 0.000184172 ------------------------------------------------------------------- Cartesian Forces: Max 0.022299001 RMS 0.004931737 This type of calculation cannot be archived. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 21:58:00 2012.