Entering Link 1 = C:\G09W\l1.exe PID= 2160. 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 _f_from_d_always.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g guess=read geom=connect ivity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------------- Chair TS Guess IRC F -------------------- 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: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976244 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_f_from_d_always.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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.30D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -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 0.084237 2 C -0.212746 3 H 0.018130 4 H -0.009729 5 C 0.084300 6 H 0.027454 7 H 0.018087 8 H -0.009737 9 C 0.084293 10 C -0.212770 11 H 0.018120 12 H -0.009731 13 C 0.084256 14 H 0.027453 15 H 0.018104 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092638 2 C -0.185292 3 H 0.000000 4 H 0.000000 5 C 0.092650 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092683 10 C -0.185317 11 H 0.000000 12 H 0.000000 13 C 0.092638 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: 64.170 0.003 70.923 5.824 -0.002 49.757 Approx polarizability: 63.910 0.002 69.168 7.414 -0.002 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065583 -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 0.007367 -0.277273 3 1 0 -1.300126 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 1.319982 9 6 0 0.999693 1.202501 -0.260072 10 6 0 1.412518 0.006620 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 3.385189 2.706322 0.000000 6 H 2.111029 1.075886 2.434753 3.055162 2.131401 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 2.479488 2.400709 3.146256 10 C 2.692061 2.878985 3.476149 2.762401 2.660952 11 H 2.479528 3.476231 2.632151 2.535092 4.027309 12 H 2.400807 2.762585 2.535148 3.089673 3.428179 13 C 3.146232 2.660987 4.027274 3.428071 1.973805 14 H 3.214488 3.572818 4.041690 2.907914 3.182033 15 H 4.045403 3.482809 4.999980 4.155946 2.433708 16 H 3.467279 2.790636 4.173537 4.022496 2.381719 6 7 8 9 10 6 H 0.000000 7 H 2.439723 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 2.790526 1.374525 0.000000 11 H 4.041893 5.000081 4.173553 1.075573 2.124215 12 H 2.908289 4.156151 4.022577 1.073668 2.122570 13 C 3.182237 2.433871 2.381639 2.412970 1.404458 14 H 4.422410 4.042450 2.932228 2.111026 1.075888 15 H 4.042532 2.631144 2.554363 3.372031 2.136012 16 H 2.932561 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 2.434747 3.055187 2.131370 0.000000 15 H 4.251442 3.753093 1.076921 2.439711 0.000000 16 H 3.760796 2.556736 1.075849 3.057601 1.797552 16 16 H 0.000000 Symmetry turned 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 231.7757277312 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) = -231.620550444 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.12D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.27D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012623547 -0.001286606 0.002282792 2 6 0.000105868 0.003574298 -0.000461034 3 1 -0.000034081 -0.000071313 -0.000026297 4 1 0.000434935 -0.000153893 -0.000466892 5 6 0.012630403 -0.002308072 -0.001444646 6 1 -0.000140421 0.000129596 0.000055743 7 1 0.000026826 0.000180420 0.000153634 8 1 -0.000453640 -0.000055829 -0.000230679 9 6 0.012630724 -0.001290323 -0.002289083 10 6 -0.000105705 0.003558613 0.000467778 11 1 0.000026816 -0.000070186 0.000029626 12 1 -0.000437996 -0.000158680 0.000471587 13 6 -0.012643480 -0.002299072 0.001454493 14 1 0.000147731 0.000134352 -0.000058688 15 1 -0.000014429 0.000181993 -0.000161459 16 1 0.000449997 -0.000065297 0.000223125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012643480 RMS 0.003803385 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # 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 -1.302361 2.128146 -0.201510 4 1 0 -0.800146 1.273196 1.310652 5 6 0 -0.931356 -1.213346 0.250090 6 1 0 -1.805963 0.006214 -1.279058 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 1.805828 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 2.432555 3.053442 2.142558 7 H 3.366170 2.141257 4.251017 3.748188 1.077803 8 H 2.704757 2.136234 3.763488 2.556113 1.077057 9 C 2.111401 2.708450 2.504243 2.409547 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 2.409599 2.747766 2.526975 3.071588 3.408452 13 C 3.147180 2.645404 4.019675 3.408399 1.928082 14 H 3.233552 3.575065 4.044733 2.898244 3.167968 15 H 4.055491 3.485905 5.000876 4.147034 2.411057 16 H 3.485404 2.801340 4.181242 4.019138 2.369489 6 7 8 9 10 6 H 0.000000 7 H 2.442228 0.000000 8 H 3.058150 1.792699 0.000000 9 C 3.233677 4.055525 3.485402 0.000000 10 C 3.575143 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 2.369449 2.415382 1.419928 14 H 4.425983 4.044253 2.944217 2.102414 1.075829 15 H 4.044319 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 2.432553 3.053445 2.142554 0.000000 15 H 4.251018 3.748184 1.077806 2.442230 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 4.0319642 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 231.7556847636 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) = -231.623972853 A.U. after 10 cycles Convg = 0.8550D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022746784 -0.001869729 0.003954039 2 6 -0.000006651 0.005629393 -0.000716091 3 1 -0.000351718 -0.000022667 0.000007290 4 1 0.000826985 -0.000257251 -0.000665835 5 6 0.022856155 -0.003809781 -0.003316335 6 1 -0.000168865 0.000212522 0.000037363 7 1 0.000085098 0.000249185 0.000249821 8 1 -0.000533366 -0.000129859 -0.000228194 9 6 0.022742720 -0.001883097 -0.003952612 10 6 0.000013561 0.005628739 0.000713348 11 1 0.000351265 -0.000023410 -0.000007734 12 1 -0.000828110 -0.000257175 0.000666902 13 6 -0.022858345 -0.003800018 0.003320500 14 1 0.000171290 0.000212233 -0.000038512 15 1 -0.000084768 0.000250899 -0.000251247 16 1 0.000531534 -0.000129984 0.000227296 ------------------------------------------------------------------- Cartesian Forces: Max 0.022858345 RMS 0.006826704 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 = 0.31424 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 0.267255 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 0.008363 -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 0.907662 -1.217491 -0.246482 14 1 0 1.808373 0.007381 1.278706 15 1 0 1.299462 -2.122025 0.191655 16 1 0 0.846132 -1.284606 -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 1.072107 2.112740 1.810516 0.000000 5 C 2.419338 1.434758 3.399437 2.706458 0.000000 6 H 2.094986 1.075776 2.430593 3.051475 2.153557 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 2.725747 2.879035 3.476325 2.733631 2.629314 11 H 2.532143 3.476350 2.648398 2.522491 4.013865 12 H 2.418676 2.733730 2.522561 3.053154 3.388657 13 C 3.148479 2.629336 4.013857 3.388612 1.881686 14 H 3.253123 3.577431 4.050311 2.889207 3.153579 15 H 4.065330 3.487238 5.002554 4.137289 2.386692 16 H 3.501931 2.808511 4.188931 4.013309 2.353558 6 7 8 9 10 6 H 0.000000 7 H 2.444387 0.000000 8 H 3.058280 1.787343 0.000000 9 C 3.253231 4.065359 3.501937 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 2.112740 13 C 3.153657 2.386711 2.353529 2.419336 1.434756 14 H 4.429644 4.044656 2.952925 2.094984 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 2.706452 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 2.555414 1.078271 3.058284 1.787346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848263 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 231.7318857998 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) = -231.628965880 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.59D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029289535 -0.001579646 0.005352480 2 6 0.000093494 0.006006584 -0.001182890 3 1 -0.000881926 0.000032693 0.000125828 4 1 0.000916883 -0.000293771 -0.000776564 5 6 0.029321343 -0.004491407 -0.004743340 6 1 -0.000317846 0.000202016 0.000059350 7 1 0.000286210 0.000271716 0.000264581 8 1 -0.000357136 -0.000146790 -0.000299219 9 6 0.029285744 -0.001596593 -0.005350759 10 6 -0.000086540 0.006006187 0.001180538 11 1 0.000881861 0.000032205 -0.000125987 12 1 -0.000917839 -0.000293462 0.000776821 13 6 -0.029324996 -0.004476574 0.004745114 14 1 0.000319825 0.000201839 -0.000060174 15 1 -0.000285374 0.000271911 -0.000265075 16 1 0.000355834 -0.000146910 0.000299294 ------------------------------------------------------------------- Cartesian Forces: Max 0.029324996 RMS 0.008736434 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 = 0.94280 # 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 -1.068090 1.197214 0.271315 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 -1.220339 0.242493 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 1.068753 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 1.074430 2.109441 0.000000 4 H 1.071533 2.108356 1.812231 0.000000 5 C 2.424627 1.448556 3.406876 2.706484 0.000000 6 H 2.089021 1.075728 2.429138 3.049453 2.164246 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 2.204662 2.744139 2.564270 2.429357 3.150246 10 C 2.744094 2.879118 3.482060 2.721478 2.612646 11 H 2.564253 3.482082 2.668488 2.523835 4.010329 12 H 2.429399 2.721567 2.523900 3.036340 3.369739 13 C 3.150227 2.612665 4.010321 3.369699 1.835153 14 H 3.274176 3.580613 4.059921 2.883111 3.139711 15 H 4.074763 3.486270 5.005395 4.127474 2.360500 16 H 3.516842 2.811791 4.197082 4.005955 2.334213 6 7 8 9 10 6 H 0.000000 7 H 2.446241 0.000000 8 H 3.058067 1.781756 0.000000 9 C 3.274271 4.074786 3.516852 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 2.360513 2.334191 2.424626 1.448553 14 H 4.434663 4.043848 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 3.058070 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): 4.5806277 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 231.6976262118 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) = -231.634831087 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.60D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032475084 -0.000846873 0.006285286 2 6 0.000266841 0.005134257 -0.001605093 3 1 -0.001564285 0.000067906 0.000310659 4 1 0.000769158 -0.000259766 -0.000795549 5 6 0.031972167 -0.004344382 -0.005662565 6 1 -0.000464329 0.000111347 0.000087360 7 1 0.000570049 0.000261206 0.000221970 8 1 -0.000003856 -0.000122485 -0.000398486 9 6 0.032472087 -0.000865267 -0.006283705 10 6 -0.000260621 0.005134156 0.001602905 11 1 0.001564297 0.000067049 -0.000310773 12 1 -0.000769971 -0.000259474 0.000795727 13 6 -0.031975665 -0.004327905 0.005664028 14 1 0.000465877 0.000111133 -0.000088019 15 1 -0.000569486 0.000261534 -0.000222330 16 1 0.000002820 -0.000122436 0.000398585 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475084 RMS 0.009577891 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 = 1.25701 # 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 -1.091497 1.196714 0.275710 2 6 0 -1.411900 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 -0.862587 -1.223177 0.238278 6 1 0 -1.816418 0.010109 -1.277247 7 1 0 -1.291771 -2.118348 -0.188376 8 1 0 -0.847562 -1.286373 1.316784 9 6 0 1.092158 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 0.861935 -1.223629 -0.238305 14 1 0 1.816332 0.009123 1.277292 15 1 0 1.290634 -2.119036 0.188337 16 1 0 0.846899 -1.286787 -1.316813 --------------------------------------------------------------------- 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 1.461059 3.414552 2.706749 0.000000 6 H 2.084519 1.075694 2.428278 3.047553 2.174306 7 H 3.353375 2.150972 4.249113 3.732218 1.080538 8 H 2.703528 2.143827 3.768605 2.553987 1.080461 9 C 2.252199 2.763430 2.601569 2.442412 3.152504 10 C 2.763388 2.879044 3.492468 2.711884 2.595538 11 H 2.601552 3.492488 2.698946 2.532294 4.009575 12 H 2.442451 2.711966 2.532353 3.022171 3.352367 13 C 3.152486 2.595554 4.009567 3.352330 1.789164 14 H 3.296818 3.584553 4.074344 2.880737 3.126456 15 H 4.083673 3.482863 5.009834 4.118146 2.332685 16 H 3.530055 2.811151 4.206173 3.997739 2.311860 6 7 8 9 10 6 H 0.000000 7 H 2.447698 0.000000 8 H 3.057539 1.776235 0.000000 9 C 3.296904 4.083693 3.530067 0.000000 10 C 3.584603 3.482857 2.811114 1.334080 0.000000 11 H 4.074404 5.009844 4.206177 1.074268 2.106364 12 H 2.880875 4.118183 3.997772 1.071100 2.104506 13 C 3.126513 2.332695 2.311844 2.430981 1.461056 14 H 4.441008 4.041611 2.962466 2.084518 1.075695 15 H 4.041655 2.609738 2.557070 3.353371 2.150971 16 H 2.962560 2.557102 3.131618 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 3.047554 2.174302 0.000000 15 H 4.249111 3.732208 1.080538 2.447702 0.000000 16 H 3.768592 2.553963 1.080460 3.057543 1.776237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760429 4.0122215 2.4576853 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 231.6506196142 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) = -231.640980742 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033137501 -0.000148261 0.006713685 2 6 0.000469008 0.003715831 -0.001863081 3 1 -0.002274549 0.000072577 0.000510924 4 1 0.000466648 -0.000167645 -0.000740876 5 6 0.031368372 -0.003594340 -0.005988457 6 1 -0.000581765 -0.000026150 0.000119622 7 1 0.000839614 0.000223098 0.000153471 8 1 0.000369847 -0.000073733 -0.000464782 9 6 0.033135252 -0.000166802 -0.006712316 10 6 -0.000463885 0.003715940 0.001861082 11 1 0.002274587 0.000071338 -0.000510992 12 1 -0.000467308 -0.000167482 0.000741029 13 6 -0.031371398 -0.003578006 0.005989720 14 1 0.000582965 -0.000026411 -0.000120162 15 1 -0.000839223 0.000223550 -0.000153738 16 1 -0.000370663 -0.000073505 0.000464870 ------------------------------------------------------------------- Cartesian Forces: Max 0.033137501 RMS 0.009576723 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= -0.0033065991 Current lowest Hessian eigenvalue = 0.0004456774 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 -1.115298 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 0.009257 -1.276126 7 1 0 -1.284019 -2.117112 -0.187483 8 1 0 -0.843360 -1.286784 1.313532 9 6 0 1.115957 1.196087 -0.280381 10 6 0 1.411493 0.028833 0.282005 11 1 0 1.357790 2.130327 0.191435 12 1 0 0.772958 1.265238 -1.292396 13 6 0 0.840077 -1.225850 -0.233984 14 1 0 1.821751 0.008269 1.276168 15 1 0 1.282886 -2.117796 0.187442 16 1 0 0.842690 -1.287195 -1.313561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328948 0.000000 3 H 1.074196 2.104130 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 4.248786 3.727593 1.081317 8 H 2.703500 2.145065 3.769602 2.553498 1.081322 9 C 2.300645 2.783658 2.644969 2.458392 3.155444 10 C 2.783620 2.878778 3.507999 2.705400 2.578362 11 H 2.644953 3.508017 2.741304 2.548875 4.012016 12 H 2.458429 2.705476 2.548930 3.011433 3.337226 13 C 3.155426 2.578375 4.012009 3.337192 1.744732 14 H 3.321166 3.589178 4.094167 2.882697 3.113998 15 H 4.092147 3.477258 5.016312 4.109989 2.303968 16 H 3.541755 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 3.321243 4.092164 3.541770 0.000000 10 C 3.589223 3.477252 2.807002 1.328948 0.000000 11 H 4.094221 5.016320 4.216729 1.074196 2.104130 12 H 2.882823 4.110022 3.989506 1.070796 2.101229 13 C 3.114048 2.303974 2.287461 2.438041 1.472069 14 H 4.448581 4.037985 2.963338 2.081322 1.075683 15 H 4.038024 2.594142 2.545502 3.350902 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 3.045892 2.183413 0.000000 15 H 4.248785 3.727582 1.081317 2.448643 0.000000 16 H 3.769588 2.553473 1.081322 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): 4.5717299 3.9989810 2.4510267 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 231.5860644114 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) = -231.646985285 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.22D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032148201 0.000258559 0.006675550 2 6 0.000605055 0.002290671 -0.001917390 3 1 -0.002897962 0.000033781 0.000684271 4 1 0.000102522 -0.000041726 -0.000639423 5 6 0.028236471 -0.002526059 -0.005690545 6 1 -0.000657609 -0.000174192 0.000153863 7 1 0.001004226 0.000173129 0.000091389 8 1 0.000641519 -0.000012258 -0.000470698 9 6 0.032146491 0.000240727 -0.006674401 10 6 -0.000601056 0.002290896 0.001915597 11 1 0.002897992 0.000032209 -0.000684302 12 1 -0.000103026 -0.000041737 0.000639567 13 6 -0.028238828 -0.002511265 0.005691654 14 1 0.000658514 -0.000174494 -0.000154314 15 1 -0.001003970 0.000173660 -0.000091586 16 1 -0.000642138 -0.000011901 0.000470769 ------------------------------------------------------------------- Cartesian Forces: Max 0.032148201 RMS 0.008978928 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 = 1.88537 # 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 -1.139752 1.196876 0.285303 2 6 0 -1.411025 0.030992 -0.283407 3 1 0 -1.385608 2.131038 -0.184576 4 1 0 -0.772233 1.265850 1.288484 5 6 0 -0.820359 -1.226944 0.229768 6 1 0 -1.828179 0.007062 -1.274631 7 1 0 -1.274745 -2.116083 -0.186925 8 1 0 -0.836977 -1.286609 1.310000 9 6 0 1.140410 1.196272 -0.285292 10 6 0 1.411024 0.030237 0.283422 11 1 0 1.386749 2.130297 0.184608 12 1 0 0.772962 1.265451 -1.288485 13 6 0 0.819703 -1.227373 -0.229794 14 1 0 1.828109 0.006071 1.274668 15 1 0 1.273613 -2.116763 0.186882 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 2.102524 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 2.191275 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 2.350472 2.804943 2.695311 2.477865 3.159411 10 C 2.804908 2.878412 3.528957 2.702498 2.561728 11 H 2.695296 3.528974 2.796831 2.574299 4.018014 12 H 2.477900 2.702568 2.574351 3.004729 3.325026 13 C 3.159395 2.561739 4.018006 3.324994 1.703233 14 H 3.347396 3.594470 4.119813 2.889465 3.102665 15 H 4.100515 3.470058 5.025262 4.103788 2.275596 16 H 3.552407 2.800281 4.229258 3.982056 2.262544 6 7 8 9 10 6 H 0.000000 7 H 2.448906 0.000000 8 H 3.055549 1.766480 0.000000 9 C 3.347467 4.100530 3.552423 0.000000 10 C 3.594509 3.470053 2.800259 1.325257 0.000000 11 H 4.119862 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 2.575628 2.530838 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 2.428038 3.044525 2.191272 0.000000 15 H 4.248568 3.723807 1.081974 2.448912 0.000000 16 H 3.770273 2.553344 1.082006 3.055553 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): 4.5684069 3.9799443 2.4425883 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 231.4924940042 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) = -231.652556521 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.55D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030179631 0.000336497 0.006264169 2 6 0.000559024 0.001135139 -0.001787393 3 1 -0.003350000 -0.000052681 0.000803406 4 1 -0.000253717 0.000090924 -0.000517774 5 6 0.023331985 -0.001386815 -0.004828586 6 1 -0.000689864 -0.000303035 0.000184535 7 1 0.001014154 0.000128181 0.000057969 8 1 0.000752519 0.000054559 -0.000414600 9 6 0.030178241 0.000319878 -0.006263231 10 6 -0.000556021 0.001135345 0.001785820 11 1 0.003349990 -0.000054494 -0.000803412 12 1 0.000253362 0.000090740 0.000517912 13 6 -0.023333608 -0.001374549 0.004829549 14 1 0.000690522 -0.000303364 -0.000184916 15 1 -0.001013997 0.000128713 -0.000058106 16 1 -0.000752958 0.000054961 0.000414657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179631 RMS 0.008008201 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 = 2.19949 # 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 -1.165164 1.197090 0.290377 2 6 0 -1.410656 0.031648 -0.284835 3 1 0 -1.421733 2.130111 -0.176129 4 1 0 -0.775797 1.267341 1.285098 5 6 0 -0.802303 -1.227709 0.226027 6 1 0 -1.835450 0.003479 -1.272721 7 1 0 -1.264985 -2.115193 -0.186409 8 1 0 -0.829463 -1.285696 1.306651 9 6 0 1.165821 1.196472 -0.290365 10 6 0 1.410656 0.030893 0.284849 11 1 0 1.422873 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 1.835387 0.002485 1.272755 15 1 0 1.263854 -2.115868 0.186365 16 1 0 0.828784 -1.286100 -1.306678 --------------------------------------------------------------------- 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 2.710648 0.000000 6 H 2.077803 1.075715 2.428217 3.043461 2.197605 7 H 3.347911 2.154028 4.248209 3.721045 1.082500 8 H 2.703652 2.146162 3.770564 2.553692 1.082519 9 C 2.402239 2.827556 2.753210 2.501397 3.164937 10 C 2.827524 2.878253 3.555509 2.703679 2.546513 11 H 2.753197 3.555525 2.866338 2.609014 4.027871 12 H 2.501431 2.703743 2.609063 3.002601 3.316545 13 C 3.164921 2.546522 4.027863 3.316515 1.666442 14 H 3.375715 3.600518 4.151492 2.901430 3.092963 15 H 4.109335 3.462205 5.037074 4.100426 2.249312 16 H 3.562674 2.792081 4.244227 3.976437 2.238982 6 7 8 9 10 6 H 0.000000 7 H 2.448321 0.000000 8 H 3.054038 1.762661 0.000000 9 C 3.375779 4.109349 3.562692 0.000000 10 C 3.600553 3.462200 2.792064 1.322644 0.000000 11 H 4.151537 5.037081 4.244239 1.074236 2.101305 12 H 2.901533 4.100452 3.976470 1.070520 2.096347 13 C 3.093000 2.249315 2.238975 2.452641 1.488976 14 H 4.467045 4.028154 2.960064 2.077804 1.075715 15 H 4.028183 2.556167 2.515194 3.347906 2.154028 16 H 2.960121 2.515207 3.095040 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 2.428218 3.043461 2.197602 0.000000 15 H 4.248208 3.721033 1.082500 2.448328 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): 4.5667622 3.9528782 2.4317847 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 231.3491320583 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) = -231.657529935 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.70D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027688458 0.000179515 0.005590291 2 6 0.000235021 0.000335438 -0.001522371 3 1 -0.003578284 -0.000178265 0.000856150 4 1 -0.000560243 0.000206299 -0.000394543 5 6 0.017515758 -0.000364849 -0.003576783 6 1 -0.000683249 -0.000393124 0.000204246 7 1 0.000873690 0.000097773 0.000060980 8 1 0.000708237 0.000121065 -0.000312902 9 6 0.027687231 0.000164373 -0.005589543 10 6 -0.000232833 0.000335454 0.001521030 11 1 0.003578210 -0.000180200 -0.000856143 12 1 0.000560016 0.000205965 0.000394676 13 6 -0.017516688 -0.000355637 0.003577600 14 1 0.000683705 -0.000393466 -0.000204569 15 1 -0.000873599 0.000098228 -0.000061067 16 1 -0.000708515 0.000121430 0.000312950 ------------------------------------------------------------------- Cartesian Forces: Max 0.027688458 RMS 0.006880698 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 = 2.51351 # 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 -1.191715 1.197133 0.295510 2 6 0 -1.410711 0.031712 -0.286183 3 1 0 -1.464702 2.127853 -0.166400 4 1 0 -0.783232 1.270182 1.282326 5 6 0 -0.787465 -1.227677 0.223084 6 1 0 -1.843574 -0.001413 -1.270435 7 1 0 -1.256025 -2.114327 -0.185542 8 1 0 -0.821988 -1.283869 1.303955 9 6 0 1.192370 1.196501 -0.295497 10 6 0 1.410713 0.030957 0.286195 11 1 0 1.465842 2.127069 0.166432 12 1 0 0.783956 1.269777 -1.282325 13 6 0 0.786807 -1.228089 -0.223108 14 1 0 1.843515 -0.002411 1.270466 15 1 0 1.254895 -2.114998 0.185498 16 1 0 0.821307 -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 2.100254 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 2.076925 1.075741 2.428211 3.042675 2.202201 7 H 3.346837 2.153960 4.247353 3.719284 1.082900 8 H 2.703522 2.146133 3.770262 2.554437 1.082881 9 C 2.456247 2.851816 2.818531 2.529418 3.172588 10 C 2.851786 2.878898 3.587454 2.709493 2.533798 11 H 2.818519 3.587469 2.949384 2.652887 4.041649 12 H 2.529450 2.709551 2.652932 3.005581 3.312537 13 C 3.172573 2.533804 4.041641 3.312509 1.636283 14 H 3.406181 3.607535 4.188903 2.918807 3.085505 15 H 4.119249 3.454895 5.051913 4.100784 2.227102 16 H 3.573232 2.783814 4.261749 3.973506 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 3.406239 4.119261 3.573250 0.000000 10 C 3.607566 3.454891 2.783803 1.320807 0.000000 11 H 4.188944 5.051919 4.261763 1.074301 2.100254 12 H 2.918901 4.100807 3.973539 1.070515 2.094697 13 C 3.085537 2.227104 2.218841 2.459341 1.494606 14 H 4.477813 4.023344 2.957729 2.076925 1.075741 15 H 4.023368 2.538186 2.501032 3.346832 2.153959 16 H 2.957776 2.501040 3.082489 2.703507 2.146131 11 12 13 14 15 11 H 0.000000 12 H 1.816264 0.000000 13 C 3.445275 2.713169 0.000000 14 H 2.428213 3.042675 2.202199 0.000000 15 H 4.247351 3.719273 1.082900 2.446763 0.000000 16 H 3.770248 2.554412 1.082881 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): 4.5673613 3.9156750 2.4179894 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 231.1291810245 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) = -231.661860092 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.55D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024984310 -0.000074441 0.004765899 2 6 -0.000388243 -0.000130459 -0.001183262 3 1 -0.003565868 -0.000319552 0.000842873 4 1 -0.000795115 0.000286318 -0.000280765 5 6 0.011829333 0.000416596 -0.002221287 6 1 -0.000647412 -0.000436228 0.000206849 7 1 0.000640979 0.000081972 0.000093836 8 1 0.000564648 0.000180707 -0.000194408 9 6 0.024983169 -0.000088011 -0.004765313 10 6 0.000389798 -0.000130800 0.001182151 11 1 0.003565721 -0.000321481 -0.000842864 12 1 0.000794989 0.000285873 0.000280890 13 6 -0.011829685 0.000422789 0.002221955 14 1 0.000647712 -0.000436568 -0.000207124 15 1 -0.000640925 0.000082304 -0.000093879 16 1 -0.000564790 0.000180981 0.000194449 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984310 RMS 0.005807002 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 = 2.82742 # 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 -1.219263 1.196888 0.300531 2 6 0 -1.411627 0.031342 -0.287353 3 1 0 -1.513005 2.123999 -0.156002 4 1 0 -0.794634 1.274237 1.280247 5 6 0 -0.776390 -1.226892 0.221182 6 1 0 -1.852383 -0.007354 -1.267918 7 1 0 -1.248949 -2.113388 -0.183936 8 1 0 -0.815510 -1.281005 1.302244 9 6 0 1.219917 1.196240 -0.300517 10 6 0 1.411631 0.030586 0.287364 11 1 0 1.514143 2.123189 0.156034 12 1 0 0.795357 1.273825 -1.280245 13 6 0 0.775732 -1.227298 -0.221206 14 1 0 1.852328 -0.008357 1.267946 15 1 0 1.247819 -2.114055 0.183892 16 1 0 0.814828 -1.281403 -1.302269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319510 0.000000 3 H 1.074357 2.099224 0.000000 4 H 1.070578 2.093523 1.816856 0.000000 5 C 2.465186 1.498428 3.451570 2.716174 0.000000 6 H 2.076312 1.075766 2.427797 3.042114 2.205097 7 H 3.345671 2.153376 4.245698 3.718365 1.083193 8 H 2.703035 2.145794 3.769222 2.555422 1.083122 9 C 2.512142 2.877878 2.889720 2.561897 3.182606 10 C 2.877852 2.881160 3.623871 2.720310 2.524493 11 H 2.889709 3.623885 3.043188 2.704630 4.058796 12 H 2.561926 2.720363 2.704672 3.013999 3.313346 13 C 3.182592 2.524498 4.058788 3.313320 1.613936 14 H 3.438484 3.615789 4.230843 2.941361 3.080698 15 H 4.130670 3.449268 5.069396 4.105378 2.210401 16 H 3.584469 2.776771 4.281296 3.973796 2.203599 6 7 8 9 10 6 H 0.000000 7 H 2.444285 0.000000 8 H 3.050086 1.757686 0.000000 9 C 3.438537 4.130681 3.584488 0.000000 10 C 3.615816 3.449265 2.776763 1.319510 0.000000 11 H 4.230881 5.069402 4.281311 1.074357 2.099224 12 H 2.941445 4.105398 3.973827 1.070578 2.093522 13 C 3.080724 2.210402 2.203596 2.465183 1.498427 14 H 4.489487 4.019581 2.956039 2.076313 1.075766 15 H 4.019602 2.523717 2.490384 3.345666 2.153376 16 H 2.956078 2.490389 3.072701 2.703020 2.145792 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 4.245696 3.718353 1.083193 2.444292 0.000000 16 H 3.769209 2.555398 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): 4.5705047 3.8676412 2.4009216 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 230.8133235312 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) = -231.665601940 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022292273 -0.000310298 0.003903915 2 6 -0.001206402 -0.000349782 -0.000833899 3 1 -0.003344643 -0.000440473 0.000774158 4 1 -0.000949634 0.000322654 -0.000183710 5 6 0.007260688 0.000920064 -0.001066276 6 1 -0.000595508 -0.000437247 0.000191347 7 1 0.000404999 0.000074395 0.000139820 8 1 0.000400700 0.000226365 -0.000090492 9 6 0.022291202 -0.000322331 -0.003903458 10 6 0.001207482 -0.000350580 0.000832998 11 1 0.003344432 -0.000442287 -0.000774154 12 1 0.000949577 0.000322141 0.000183825 13 6 -0.007260613 0.000923810 0.001066804 14 1 0.000595693 -0.000437574 -0.000191578 15 1 -0.000404965 0.000074604 -0.000139829 16 1 -0.000400737 0.000226538 0.000090529 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292273 RMS 0.004929716 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14131 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247407 1.196319 0.305251 2 6 0 -1.413786 0.030681 -0.288271 3 1 0 -1.564169 2.118597 -0.145691 4 1 0 -0.809707 1.279144 1.278879 5 6 0 -0.768790 -1.225470 0.220322 6 1 0 -1.861648 -0.013978 -1.265383 7 1 0 -1.244056 -2.112355 -0.181351 8 1 0 -0.810356 -1.277117 1.301575 9 6 0 1.248060 1.195656 -0.305237 10 6 0 1.413791 0.029924 0.288281 11 1 0 1.565304 2.117760 0.145723 12 1 0 0.810429 1.278724 -1.278875 13 6 0 0.768133 -1.225872 -0.220345 14 1 0 1.861594 -0.014987 1.265408 15 1 0 1.242927 -2.113019 0.181307 16 1 0 0.809674 -1.277513 -1.301599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318583 0.000000 3 H 1.074376 2.098174 0.000000 4 H 1.070697 2.092733 1.817497 0.000000 5 C 2.470090 1.500867 3.456786 2.719431 0.000000 6 H 2.075814 1.075789 2.426949 3.041712 2.206664 7 H 3.344266 2.152404 4.243194 3.717955 1.083413 8 H 2.702140 2.145245 3.767451 2.556362 1.083283 9 C 2.569056 2.905663 2.964102 2.598229 3.194643 10 C 2.905639 2.885759 3.663213 2.736015 2.518788 11 H 2.964092 3.663226 3.143012 2.761883 4.078081 12 H 2.598256 2.736063 2.761921 3.027697 3.318511 13 C 3.194630 2.518791 4.078072 3.318487 1.598850 14 H 3.472038 3.625482 4.275422 2.968300 3.078376 15 H 4.143530 3.445878 5.088544 4.113968 2.199152 16 H 3.596303 2.771639 4.301722 3.977154 2.193286 6 7 8 9 10 6 H 0.000000 7 H 2.441255 0.000000 8 H 3.047951 1.756356 0.000000 9 C 3.472085 4.143540 3.596322 0.000000 10 C 3.625506 3.445876 2.771634 1.318583 0.000000 11 H 4.275456 5.088550 4.301737 1.074376 2.098174 12 H 2.968376 4.113986 3.977184 1.070697 2.092732 13 C 3.078398 2.199153 2.193284 2.470088 1.500866 14 H 4.501937 4.017104 2.955267 2.075814 1.075789 15 H 4.017121 2.513285 2.483889 3.344261 2.152404 16 H 2.955299 2.483893 3.066107 2.702126 2.145243 11 12 13 14 15 11 H 0.000000 12 H 1.817498 0.000000 13 C 3.456785 2.719426 0.000000 14 H 2.426950 3.041712 2.206663 0.000000 15 H 4.243192 3.717944 1.083413 2.441263 0.000000 16 H 3.767439 2.556338 1.083283 3.047956 1.756357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761525 3.8103156 2.3809324 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 230.4043660405 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) = -231.668854932 A.U. after 10 cycles Convg = 0.9555D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.13D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019760384 -0.000478889 0.003101783 2 6 -0.002017762 -0.000435720 -0.000526364 3 1 -0.002993831 -0.000510327 0.000668710 4 1 -0.001027951 0.000320441 -0.000108754 5 6 0.004235307 0.001200212 -0.000266699 6 1 -0.000539325 -0.000412411 0.000163872 7 1 0.000233735 0.000068119 0.000182209 8 1 0.000275646 0.000254578 -0.000018555 9 6 0.019759394 -0.000489499 -0.003101427 10 6 0.002018489 -0.000436961 0.000525643 11 1 0.002993583 -0.000511956 -0.000668711 12 1 0.001027934 0.000319898 0.000108856 13 6 -0.004234945 0.001202323 0.000267107 14 1 0.000539429 -0.000412718 -0.000164062 15 1 -0.000233710 0.000068237 -0.000182194 16 1 -0.000275610 0.000254674 0.000018587 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760384 RMS 0.004261560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45533 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275782 1.195453 0.309540 2 6 0 -1.417355 0.029817 -0.288913 3 1 0 -1.615885 2.111960 -0.136082 4 1 0 -0.827876 1.284476 1.278147 5 6 0 -0.763719 -1.223525 0.220314 6 1 0 -1.871178 -0.021008 -1.262998 7 1 0 -1.240821 -2.111277 -0.177727 8 1 0 -0.806197 -1.272310 1.301781 9 6 0 1.276434 1.194775 -0.309526 10 6 0 1.417360 0.029058 0.288922 11 1 0 1.617018 2.111095 0.136114 12 1 0 0.828598 1.284047 -1.278142 13 6 0 0.763062 -1.223924 -0.220337 14 1 0 1.871127 -0.022022 1.263020 15 1 0 1.239692 -2.111940 0.177683 16 1 0 0.805515 -1.272704 -1.301805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.074354 2.097163 0.000000 4 H 1.070861 2.092208 1.818167 0.000000 5 C 2.474191 1.502470 3.461021 2.722718 0.000000 6 H 2.075367 1.075816 2.425833 3.041411 2.207425 7 H 3.342621 2.151235 4.240064 3.717692 1.083590 8 H 2.700908 2.144611 3.765147 2.556987 1.083400 9 C 2.626224 2.934970 3.039214 2.637588 3.207979 10 C 2.934948 2.893009 3.704010 2.756035 2.516104 11 H 3.039205 3.704023 3.244342 2.822241 4.098132 12 H 2.637613 2.756079 2.822275 3.046066 3.326975 13 C 3.207966 2.516106 4.098124 3.326952 1.589099 14 H 3.506338 3.636659 4.320951 2.998630 3.077865 15 H 4.157384 3.444522 5.108239 4.125712 2.191976 16 H 3.608328 2.768332 4.321810 3.982875 2.186724 6 7 8 9 10 6 H 0.000000 7 H 2.438112 0.000000 8 H 3.045986 1.755479 0.000000 9 C 3.506380 4.157394 3.608347 0.000000 10 C 3.636681 3.444520 2.768329 1.317914 0.000000 11 H 4.320983 5.108245 4.321826 1.074354 2.097164 12 H 2.998698 4.125728 3.982903 1.070862 2.092207 13 C 3.077884 2.191976 2.186723 2.474189 1.502469 14 H 4.515042 4.015589 2.955128 2.075368 1.075816 15 H 4.015603 2.505845 2.480773 3.342616 2.151235 16 H 2.955154 2.480776 3.062071 2.700895 2.144609 11 12 13 14 15 11 H 0.000000 12 H 1.818168 0.000000 13 C 3.461019 2.722713 0.000000 14 H 2.425835 3.041412 2.207424 0.000000 15 H 4.240063 3.717681 1.083590 2.438119 0.000000 16 H 3.765136 2.556965 1.083400 3.045990 1.755480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840879 3.7465468 2.3587955 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9245331917 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) = -231.671706764 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.95D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017452057 -0.000587350 0.002411831 2 6 -0.002644570 -0.000473626 -0.000285033 3 1 -0.002600871 -0.000525837 0.000548874 4 1 -0.001045463 0.000294288 -0.000056912 5 6 0.002511675 0.001348849 0.000217334 6 1 -0.000484014 -0.000379154 0.000133568 7 1 0.000139720 0.000060541 0.000213680 8 1 0.000204375 0.000268218 0.000023931 9 6 0.017451153 -0.000596685 -0.002411552 10 6 0.002645033 -0.000475201 0.000284456 11 1 0.002600613 -0.000527257 -0.000548878 12 1 0.001045467 0.000293745 0.000056999 13 6 -0.002511128 0.001350024 -0.000217021 14 1 0.000484060 -0.000379434 -0.000133722 15 1 -0.000139701 0.000060610 -0.000213651 16 1 -0.000204292 0.000268271 -0.000023904 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452057 RMS 0.003737791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76949 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304190 1.194325 0.313344 2 6 0 -1.422267 0.028774 -0.289294 3 1 0 -1.666728 2.104448 -0.127532 4 1 0 -0.848546 1.289914 1.277925 5 6 0 -0.760187 -1.221117 0.220960 6 1 0 -1.880832 -0.028343 -1.260844 7 1 0 -1.238463 -2.110216 -0.173071 8 1 0 -0.802454 -1.266669 1.302669 9 6 0 1.304840 1.193632 -0.313329 10 6 0 1.422273 0.028012 0.289301 11 1 0 1.667857 2.103556 0.127564 12 1 0 0.849268 1.289474 -1.277919 13 6 0 0.759531 -1.221515 -0.220982 14 1 0 1.880781 -0.029362 1.260863 15 1 0 1.237335 -2.110877 0.173028 16 1 0 0.801774 -1.267062 -1.302692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 H 1.074304 2.096270 0.000000 4 H 1.071058 2.091843 1.818845 0.000000 5 C 2.477668 1.503642 3.464484 2.725851 0.000000 6 H 2.074970 1.075850 2.424672 3.041178 2.207782 7 H 3.340795 2.150016 4.236611 3.717298 1.083746 8 H 2.699444 2.143989 3.762562 2.557118 1.083492 9 C 2.683237 2.965567 3.113571 2.679260 3.221927 10 C 2.965547 2.902789 3.745299 2.779639 2.515577 11 H 3.113564 3.745311 3.344329 2.884030 4.117957 12 H 2.679283 2.779679 2.884061 3.068373 3.337671 13 C 3.221915 2.515578 4.117948 3.337651 1.582673 14 H 3.541080 3.649177 4.366418 3.031502 3.078375 15 H 4.171738 3.444609 5.127659 4.139695 2.187250 16 H 3.620095 2.766320 4.340690 3.990147 2.182510 6 7 8 9 10 6 H 0.000000 7 H 2.435176 0.000000 8 H 3.044331 1.754846 0.000000 9 C 3.541118 4.171747 3.620113 0.000000 10 C 3.649196 3.444608 2.766319 1.317431 0.000000 11 H 4.366447 5.127665 4.340705 1.074304 2.096271 12 H 3.031563 4.139710 3.990173 1.071058 2.091842 13 C 3.078391 2.187250 2.182509 2.477666 1.503641 14 H 4.528658 4.014449 2.955068 2.074971 1.075850 15 H 4.014461 2.499872 2.479821 3.340791 2.150016 16 H 2.955090 2.479822 3.059649 2.699432 2.143987 11 12 13 14 15 11 H 0.000000 12 H 1.818846 0.000000 13 C 3.464482 2.725846 0.000000 14 H 2.424673 3.041178 2.207781 0.000000 15 H 4.236610 3.717288 1.083746 2.435183 0.000000 16 H 3.762552 2.557098 1.083492 3.044335 1.754846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941408 3.6790638 2.3353179 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4010241540 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) = -231.674218167 A.U. after 10 cycles Convg = 0.8189D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.81D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015375150 -0.000656833 0.001842327 2 6 -0.003013415 -0.000500097 -0.000109041 3 1 -0.002224274 -0.000505277 0.000432780 4 1 -0.001021550 0.000258643 -0.000024150 5 6 0.001605024 0.001430019 0.000504993 6 1 -0.000429211 -0.000347183 0.000106338 7 1 0.000098722 0.000052883 0.000235842 8 1 0.000172852 0.000273440 0.000048021 9 6 0.015374325 -0.000665038 -0.001842109 10 6 0.003013681 -0.000501859 0.000108578 11 1 0.002224022 -0.000506495 -0.000432785 12 1 0.001021564 0.000258117 0.000024224 13 6 -0.001604359 0.001430707 -0.000504752 14 1 0.000429214 -0.000347434 -0.000106460 15 1 -0.000098706 0.000052932 -0.000235807 16 1 -0.000172740 0.000273476 -0.000047999 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375150 RMS 0.003300414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08372 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332538 1.192959 0.316655 2 6 0 -1.428314 0.027546 -0.289444 3 1 0 -1.716059 2.096322 -0.120200 4 1 0 -0.871240 1.295281 1.278094 5 6 0 -0.757497 -1.218267 0.222149 6 1 0 -1.890450 -0.035991 -1.258947 7 1 0 -1.236403 -2.109198 -0.167351 8 1 0 -0.798628 -1.260201 1.304128 9 6 0 1.333186 1.192251 -0.316639 10 6 0 1.428321 0.026781 0.289451 11 1 0 1.717184 2.095403 0.120232 12 1 0 0.871962 1.294830 -1.278087 13 6 0 0.756843 -1.218664 -0.222171 14 1 0 1.890399 -0.037016 1.258964 15 1 0 1.235275 -2.109858 0.167308 16 1 0 0.797952 -1.260594 -1.304151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.074242 2.095537 0.000000 4 H 1.071276 2.091569 1.819509 0.000000 5 C 2.480648 1.504585 3.467355 2.728715 0.000000 6 H 2.074634 1.075891 2.423616 3.040996 2.207942 7 H 3.338823 2.148816 4.233048 3.716602 1.083890 8 H 2.697806 2.143425 3.759872 2.556646 1.083572 9 C 2.739917 2.997192 3.186508 2.722735 3.236023 10 C 2.997174 2.914701 3.786547 2.806152 2.516441 11 H 3.186501 3.786559 3.441652 2.946317 4.137009 12 H 2.722756 2.806189 2.946345 3.093997 3.349851 13 C 3.236011 2.516441 4.137001 3.349832 1.578178 14 H 3.576046 3.662730 4.411322 3.066273 3.079236 15 H 4.186235 3.445552 5.146357 4.155265 2.183823 16 H 3.631242 2.764995 4.357853 3.998336 2.179634 6 7 8 9 10 6 H 0.000000 7 H 2.432601 0.000000 8 H 3.043045 1.754335 0.000000 9 C 3.576080 4.186244 3.631258 0.000000 10 C 3.662747 3.445551 2.764994 1.317086 0.000000 11 H 4.411349 5.146363 4.357867 1.074242 2.095537 12 H 3.066328 4.155279 3.998361 1.071276 2.091568 13 C 3.079249 2.183823 2.179634 2.480646 1.504584 14 H 4.542543 4.013128 2.954503 2.074634 1.075892 15 H 4.013139 2.494231 2.480129 3.338819 2.148816 16 H 2.954522 2.480129 3.058135 2.697796 2.143424 11 12 13 14 15 11 H 0.000000 12 H 1.819509 0.000000 13 C 3.467354 2.728711 0.000000 14 H 2.423618 3.040996 2.207941 0.000000 15 H 4.233046 3.716593 1.083890 2.432607 0.000000 16 H 3.759864 2.556628 1.083572 3.043049 1.754336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062292 3.6099011 2.3111513 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8565330838 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) = -231.676432496 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.81D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013517707 -0.000700216 0.001381021 2 6 -0.003139226 -0.000520802 0.000014138 3 1 -0.001889459 -0.000468100 0.000329903 4 1 -0.000973291 0.000222517 -0.000004567 5 6 0.001130215 0.001468445 0.000693205 6 1 -0.000373232 -0.000318714 0.000083594 7 1 0.000083193 0.000046800 0.000253017 8 1 0.000163021 0.000275200 0.000062609 9 6 0.013516952 -0.000707421 -0.001380852 10 6 0.003139348 -0.000522619 -0.000014508 11 1 0.001889222 -0.000469137 -0.000329908 12 1 0.000973309 0.000222018 0.000004629 13 6 -0.001129479 0.001468888 -0.000693018 14 1 0.000373206 -0.000318935 -0.000083690 15 1 -0.000083179 0.000046840 -0.000252981 16 1 -0.000162893 0.000275234 -0.000062591 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517707 RMS 0.002918933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39799 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360779 1.191367 0.319482 2 6 0 -1.435231 0.026122 -0.289394 3 1 0 -1.763690 2.087740 -0.114149 4 1 0 -0.895631 1.300512 1.278569 5 6 0 -0.755244 -1.214986 0.223860 6 1 0 -1.899816 -0.043986 -1.257324 7 1 0 -1.234354 -2.108223 -0.160458 8 1 0 -0.794374 -1.252845 1.306136 9 6 0 1.361426 1.190643 -0.319466 10 6 0 1.435237 0.025352 0.289400 11 1 0 1.764811 2.086795 0.114181 12 1 0 0.896354 1.300048 -1.278560 13 6 0 0.754591 -1.215383 -0.223882 14 1 0 1.899765 -0.045017 1.257339 15 1 0 1.233226 -2.108882 0.160416 16 1 0 0.793701 -1.253237 -1.306158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.074177 2.094962 0.000000 4 H 1.071505 2.091350 1.820142 0.000000 5 C 2.483214 1.505377 3.469757 2.731272 0.000000 6 H 2.074361 1.075938 2.422733 3.040857 2.207984 7 H 3.336708 2.147650 4.229473 3.715508 1.084029 8 H 2.696011 2.142935 3.757165 2.555512 1.083644 9 C 2.796186 3.029572 3.257804 2.767688 3.250008 10 C 3.029555 2.928240 3.827458 2.835037 2.518123 11 H 3.257799 3.827469 3.535882 3.008653 4.155053 12 H 2.767706 2.835070 3.008679 3.122518 3.363099 13 C 3.249997 2.518123 4.155045 3.363081 1.574826 14 H 3.611006 3.676906 4.455393 3.102440 3.079932 15 H 4.200692 3.446917 5.164158 4.172082 2.181075 16 H 3.641508 2.763821 4.373015 4.007030 2.177533 6 7 8 9 10 6 H 0.000000 7 H 2.430438 0.000000 8 H 3.042149 1.753896 0.000000 9 C 3.611037 4.200700 3.641523 0.000000 10 C 3.676921 3.446916 2.763821 1.316841 0.000000 11 H 4.455418 5.164164 4.373029 1.074177 2.094962 12 H 3.102490 4.172095 4.007053 1.071505 2.091350 13 C 3.079944 2.181075 2.177533 2.483213 1.505377 14 H 4.556352 4.011193 2.952899 2.074362 1.075938 15 H 4.011202 2.488355 2.481257 3.336704 2.147650 16 H 2.952915 2.481257 3.057133 2.696002 2.142934 11 12 13 14 15 11 H 0.000000 12 H 1.820143 0.000000 13 C 3.469756 2.731269 0.000000 14 H 2.422734 3.040857 2.207984 0.000000 15 H 4.229471 3.715500 1.084029 2.430443 0.000000 16 H 3.757157 2.555496 1.083644 3.042152 1.753896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202836 3.5404456 2.2867700 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3070142905 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) = -231.678384551 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.82D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011863824 -0.000723028 0.001011163 2 6 -0.003076663 -0.000531834 0.000099102 3 1 -0.001601359 -0.000426059 0.000242760 4 1 -0.000913168 0.000189798 0.000006868 5 6 0.000868547 0.001470029 0.000833442 6 1 -0.000315491 -0.000292776 0.000064613 7 1 0.000076487 0.000042830 0.000267985 8 1 0.000163006 0.000275656 0.000072114 9 6 0.011863130 -0.000729351 -0.001011033 10 6 0.003076684 -0.000533603 -0.000099397 11 1 0.001601139 -0.000426939 -0.000242765 12 1 0.000913189 0.000189329 -0.000006818 13 6 -0.000867780 0.001470348 -0.000833295 14 1 0.000315445 -0.000292963 -0.000064689 15 1 -0.000076473 0.000042867 -0.000267951 16 1 -0.000162868 0.000275697 -0.000072100 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863824 RMS 0.002579667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71228 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388890 1.189561 0.321847 2 6 0 -1.442748 0.024497 -0.289167 3 1 0 -1.809625 2.078786 -0.109407 4 1 0 -0.921524 1.305594 1.279305 5 6 0 -0.753201 -1.211296 0.226120 6 1 0 -1.908666 -0.052343 -1.256000 7 1 0 -1.232229 -2.107280 -0.152238 8 1 0 -0.789457 -1.244511 1.308715 9 6 0 1.389536 1.188822 -0.321831 10 6 0 1.442754 0.023723 0.289172 11 1 0 1.810742 2.077817 0.109440 12 1 0 0.922247 1.305117 -1.279295 13 6 0 0.752550 -1.211692 -0.226141 14 1 0 1.908613 -0.053379 1.256013 15 1 0 1.231101 -2.107938 0.152197 16 1 0 0.788788 -1.244902 -1.308737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074113 2.094521 0.000000 4 H 1.071738 2.091170 1.820734 0.000000 5 C 2.485434 1.506048 3.471780 2.733546 0.000000 6 H 2.074149 1.075988 2.422024 3.040759 2.207928 7 H 3.334435 2.146518 4.225917 3.713969 1.084163 8 H 2.694055 2.142521 3.754480 2.553692 1.083712 9 C 2.852012 3.062442 3.327430 2.813941 3.263761 10 C 3.062426 2.942889 3.867832 2.865897 2.520212 11 H 3.327425 3.867842 3.626975 3.070861 4.172011 12 H 2.813959 2.865928 3.070884 3.153716 3.377238 13 C 3.263751 2.520212 4.172004 3.377221 1.572204 14 H 3.645695 3.691241 4.498421 3.139589 3.080049 15 H 4.215049 3.448413 5.181035 4.190032 2.178735 16 H 3.650712 2.762363 4.386006 4.015988 2.175924 6 7 8 9 10 6 H 0.000000 7 H 2.428708 0.000000 8 H 3.041653 1.753511 0.000000 9 C 3.645723 4.215056 3.650726 0.000000 10 C 3.691254 3.448413 2.762364 1.316667 0.000000 11 H 4.498444 5.181040 4.386018 1.074113 2.094521 12 H 3.139635 4.190045 4.016009 1.071738 2.091169 13 C 3.080060 2.178735 2.175924 2.485433 1.506047 14 H 4.569663 4.008312 2.949771 2.074149 1.075988 15 H 4.008320 2.482071 2.483082 3.334432 2.146518 16 H 2.949786 2.483082 3.056455 2.694048 2.142520 11 12 13 14 15 11 H 0.000000 12 H 1.820734 0.000000 13 C 3.471779 2.733543 0.000000 14 H 2.422025 3.040759 2.207928 0.000000 15 H 4.225915 3.713962 1.084163 2.428712 0.000000 16 H 3.754473 2.553678 1.083712 3.041656 1.753512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361952 3.4716357 2.2625090 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7629118234 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) = -231.680104315 A.U. after 10 cycles Convg = 0.6671D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.81D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010396829 -0.000729030 0.000717218 2 6 -0.002885933 -0.000530018 0.000158370 3 1 -0.001356296 -0.000384428 0.000170472 4 1 -0.000849165 0.000161339 0.000013489 5 6 0.000714394 0.001438471 0.000945490 6 1 -0.000256848 -0.000268062 0.000048546 7 1 0.000071761 0.000040858 0.000281262 8 1 0.000166612 0.000274967 0.000077960 9 6 0.010396189 -0.000734576 -0.000717119 10 6 0.002885886 -0.000531672 -0.000158603 11 1 0.001356093 -0.000385174 -0.000170477 12 1 0.000849186 0.000160902 -0.000013449 13 6 -0.000713625 0.001438730 -0.000945373 14 1 0.000256789 -0.000268216 -0.000048604 15 1 -0.000071746 0.000040893 -0.000281233 16 1 -0.000166468 0.000275017 -0.000077949 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396829 RMS 0.002276191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02657 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416855 1.187552 0.323772 2 6 0 -1.450616 0.022677 -0.288775 3 1 0 -1.853922 2.069516 -0.105995 4 1 0 -0.948818 1.310540 1.280295 5 6 0 -0.751233 -1.207229 0.228971 6 1 0 -1.916703 -0.061048 -1.255013 7 1 0 -1.230032 -2.106355 -0.142532 8 1 0 -0.783711 -1.235114 1.311901 9 6 0 1.417499 1.186798 -0.323756 10 6 0 1.450622 0.021899 0.288779 11 1 0 1.855034 2.068522 0.106028 12 1 0 0.949542 1.310048 -1.280284 13 6 0 0.750584 -1.207624 -0.228992 14 1 0 1.916648 -0.062089 1.255024 15 1 0 1.228905 -2.107012 0.142492 16 1 0 0.783048 -1.235503 -1.311922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 H 1.074052 2.094185 0.000000 4 H 1.071970 2.091021 1.821279 0.000000 5 C 2.487372 1.506608 3.473497 2.735595 0.000000 6 H 2.073985 1.076040 2.421463 3.040697 2.207773 7 H 3.331991 2.145419 4.222377 3.711965 1.084293 8 H 2.691947 2.142186 3.751847 2.551198 1.083775 9 C 2.907379 3.095558 3.395409 2.861424 3.277235 10 C 3.095544 2.958166 3.907504 2.898449 2.522399 11 H 3.395405 3.907514 3.715011 3.132894 4.187873 12 H 2.861439 2.898477 3.132914 3.187528 3.392222 13 C 3.277226 2.522399 4.187866 3.392206 1.570090 14 H 3.679820 3.705262 4.540188 3.177364 3.079240 15 H 4.229310 3.449840 5.197014 4.209125 2.176702 16 H 3.658724 2.760272 4.396705 4.025081 2.174665 6 7 8 9 10 6 H 0.000000 7 H 2.427429 0.000000 8 H 3.041570 1.753180 0.000000 9 C 3.679845 4.229317 3.658737 0.000000 10 C 3.705273 3.449840 2.760272 1.316543 0.000000 11 H 4.540209 5.197019 4.396716 1.074052 2.094185 12 H 3.177405 4.209137 4.025101 1.071970 2.091021 13 C 3.079249 2.176702 2.174665 2.487371 1.506608 14 H 4.582015 4.004221 2.944684 2.073985 1.076041 15 H 4.004228 2.475401 2.485628 3.331988 2.145419 16 H 2.944697 2.485628 3.056007 2.691940 2.142185 11 12 13 14 15 11 H 0.000000 12 H 1.821279 0.000000 13 C 3.473497 2.735594 0.000000 14 H 2.421464 3.040697 2.207773 0.000000 15 H 4.222375 3.711959 1.084293 2.427433 0.000000 16 H 3.751841 2.551186 1.083775 3.041572 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538181 3.4041251 2.2386100 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311024210 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) = -231.681618405 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009099621 -0.000722444 0.000486252 2 6 -0.002618611 -0.000514851 0.000200898 3 1 -0.001148475 -0.000345220 0.000111306 4 1 -0.000785729 0.000136667 0.000017091 5 6 0.000618311 0.001380005 0.001033651 6 1 -0.000199140 -0.000243778 0.000035096 7 1 0.000067266 0.000040700 0.000292008 8 1 0.000170643 0.000272518 0.000080213 9 6 0.009099030 -0.000727304 -0.000486178 10 6 0.002618522 -0.000516348 -0.000201080 11 1 0.001148290 -0.000345851 -0.000111311 12 1 0.000785749 0.000136260 -0.000017059 13 6 -0.000617562 0.001380235 -0.001033558 14 1 0.000199075 -0.000243899 -0.000035141 15 1 -0.000067250 0.000040733 -0.000291984 16 1 -0.000170498 0.000272577 -0.000080205 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099621 RMS 0.002004849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34086 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444658 1.185349 0.325285 2 6 0 -1.458614 0.020677 -0.288224 3 1 0 -1.896645 2.059963 -0.103925 4 1 0 -0.977469 1.315354 1.281550 5 6 0 -0.749250 -1.202822 0.232454 6 1 0 -1.923642 -0.070058 -1.254401 7 1 0 -1.227795 -2.105430 -0.131217 8 1 0 -0.777024 -1.224597 1.315715 9 6 0 1.445300 1.184581 -0.325268 10 6 0 1.458619 0.019894 0.288228 11 1 0 1.897752 2.058946 0.103957 12 1 0 0.978194 1.314848 -1.281538 13 6 0 0.748604 -1.203216 -0.232474 14 1 0 1.923584 -0.071103 1.254411 15 1 0 1.226668 -2.106087 0.131178 16 1 0 0.776366 -1.224984 -1.315736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.073993 2.093925 0.000000 4 H 1.072198 2.090904 1.821775 0.000000 5 C 2.489091 1.507068 3.474972 2.737498 0.000000 6 H 2.073857 1.076096 2.421015 3.040667 2.207508 7 H 3.329363 2.144356 4.218839 3.709493 1.084419 8 H 2.689708 2.141937 3.749302 2.548078 1.083836 9 C 2.962276 3.128700 3.461775 2.910117 3.290410 10 C 3.128687 2.973642 3.946322 2.932479 2.524447 11 H 3.461772 3.946332 3.800087 3.194769 4.202649 12 H 2.910131 2.932504 3.194787 3.223978 3.408063 13 C 3.290401 2.524447 4.202642 3.408048 1.568350 14 H 3.713086 3.718523 4.580466 3.215449 3.077211 15 H 4.243491 3.451052 5.212132 4.229401 2.174947 16 H 3.665461 2.757279 4.405036 4.034247 2.173680 6 7 8 9 10 6 H 0.000000 7 H 2.426620 0.000000 8 H 3.041906 1.752904 0.000000 9 C 3.713109 4.243497 3.665473 0.000000 10 C 3.718533 3.451052 2.757279 1.316454 0.000000 11 H 4.580485 5.212137 4.405047 1.073993 2.093925 12 H 3.215486 4.229412 4.034265 1.072198 2.090904 13 C 3.077219 2.174947 2.173680 2.489090 1.507067 14 H 4.592961 3.998705 2.937276 2.073857 1.076096 15 H 3.998712 2.468449 2.488962 3.329360 2.144356 16 H 2.937287 2.488962 3.055741 2.689703 2.141936 11 12 13 14 15 11 H 0.000000 12 H 1.821775 0.000000 13 C 3.474971 2.737497 0.000000 14 H 2.421016 3.040668 2.207507 0.000000 15 H 4.218837 3.709488 1.084419 2.426624 0.000000 16 H 3.749297 2.548068 1.083836 3.041908 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729966 3.3383784 2.2152534 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7163424593 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) = -231.682950730 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.76D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007955199 -0.000707597 0.000307978 2 6 -0.002314848 -0.000487441 0.000232024 3 1 -0.000972393 -0.000309201 0.000063797 4 1 -0.000724874 0.000114915 0.000018409 5 6 0.000555089 0.001302186 0.001096243 6 1 -0.000144599 -0.000219592 0.000024438 7 1 0.000063091 0.000042234 0.000298947 8 1 0.000173213 0.000267628 0.000078570 9 6 0.007954652 -0.000711853 -0.000307923 10 6 0.002314735 -0.000488764 -0.000232165 11 1 0.000972225 -0.000309735 -0.000063801 12 1 0.000724892 0.000114538 -0.000018384 13 6 -0.000554375 0.001302403 -0.001096169 14 1 0.000144533 -0.000219682 -0.000024473 15 1 -0.000063072 0.000042265 -0.000298927 16 1 -0.000173069 0.000267696 -0.000078564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955199 RMS 0.001762952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65516 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472284 1.182958 0.326419 2 6 0 -1.466557 0.018518 -0.287515 3 1 0 -1.937858 2.050154 -0.103180 4 1 0 -1.007446 1.320029 1.283091 5 6 0 -0.747191 -1.198111 0.236583 6 1 0 -1.929242 -0.079305 -1.254191 7 1 0 -1.225544 -2.104482 -0.118238 8 1 0 -0.769335 -1.212947 1.320149 9 6 0 1.472924 1.182175 -0.326402 10 6 0 1.466562 0.017731 0.287519 11 1 0 1.938960 2.049114 0.103213 12 1 0 1.008171 1.319507 -1.283078 13 6 0 0.746547 -1.198504 -0.236603 14 1 0 1.929181 -0.080354 1.254200 15 1 0 1.224417 -2.105137 0.118200 16 1 0 0.768683 -1.213330 -1.320169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093716 0.000000 4 H 1.072419 2.090817 1.822223 0.000000 5 C 2.490647 1.507432 3.476255 2.739332 0.000000 6 H 2.073753 1.076155 2.420640 3.040665 2.207120 7 H 3.326540 2.143332 4.215284 3.706557 1.084541 8 H 2.687378 2.141777 3.746884 2.544413 1.083893 9 C 3.016691 3.161670 3.526563 2.960018 3.303275 10 C 3.161658 2.988955 3.984151 2.967804 2.526176 11 H 3.526561 3.984160 3.882308 3.256529 4.216357 12 H 2.960031 2.967827 3.256546 3.263117 3.424772 13 C 3.303267 2.526176 4.216351 3.424759 1.566895 14 H 3.745223 3.730643 4.619040 3.253565 3.073742 15 H 4.257596 3.451935 5.226417 4.250876 2.173465 16 H 3.670884 2.753202 4.410981 4.043452 2.172921 6 7 8 9 10 6 H 0.000000 7 H 2.426298 0.000000 8 H 3.042656 1.752689 0.000000 9 C 3.745244 4.257602 3.670894 0.000000 10 C 3.730652 3.451936 2.753203 1.316385 0.000000 11 H 4.619058 5.226422 4.410991 1.073938 2.093716 12 H 3.253598 4.250886 4.043469 1.072419 2.090817 13 C 3.073750 2.173465 2.172921 2.490647 1.507432 14 H 4.602114 3.991613 2.927303 2.073753 1.076155 15 H 3.991618 2.461344 2.493137 3.326537 2.143332 16 H 2.927313 2.493137 3.055614 2.687373 2.141776 11 12 13 14 15 11 H 0.000000 12 H 1.822223 0.000000 13 C 3.476255 2.739331 0.000000 14 H 2.420640 3.040665 2.207120 0.000000 15 H 4.215282 3.706552 1.084541 2.426301 0.000000 16 H 3.746880 2.544404 1.083893 3.042658 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935912 3.2747138 2.1925721 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2219887589 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) = -231.684122735 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.72D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006947220 -0.000688101 0.000174322 2 6 -0.002004480 -0.000449430 0.000254302 3 1 -0.000823342 -0.000276699 0.000026935 4 1 -0.000667123 0.000095259 0.000017632 5 6 0.000509994 0.001212061 0.001129997 6 1 -0.000095374 -0.000195444 0.000016899 7 1 0.000059681 0.000045290 0.000300865 8 1 0.000173057 0.000259773 0.000072859 9 6 0.006946713 -0.000691822 -0.000174282 10 6 0.002004359 -0.000450576 -0.000254410 11 1 0.000823190 -0.000277150 -0.000026940 12 1 0.000667138 0.000094909 -0.000017614 13 6 -0.000509326 0.001212272 -0.001129937 14 1 0.000095310 -0.000195506 -0.000016925 15 1 -0.000059659 0.000045320 -0.000300849 16 1 -0.000172917 0.000259846 -0.000072854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947220 RMS 0.001548032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96945 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499716 1.180379 0.327218 2 6 0 -1.474301 0.016230 -0.286650 3 1 0 -1.977637 2.040107 -0.103700 4 1 0 -1.038701 1.324531 1.284935 5 6 0 -0.745017 -1.193133 0.241341 6 1 0 -1.933340 -0.088699 -1.254387 7 1 0 -1.223291 -2.103478 -0.103633 8 1 0 -0.760652 -1.200200 1.325153 9 6 0 1.500354 1.179580 -0.327201 10 6 0 1.474305 0.015438 0.286653 11 1 0 1.978733 2.039046 0.103733 12 1 0 1.039427 1.323992 -1.284921 13 6 0 0.744376 -1.193525 -0.241361 14 1 0 1.933277 -0.089750 1.254394 15 1 0 1.222164 -2.104132 0.103596 16 1 0 0.760007 -1.200580 -1.325173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073887 2.093537 0.000000 4 H 1.072631 2.090760 1.822624 0.000000 5 C 2.492088 1.507709 3.477390 2.741162 0.000000 6 H 2.073660 1.076217 2.420302 3.040684 2.206601 7 H 3.323516 2.142349 4.211690 3.703166 1.084657 8 H 2.685004 2.141706 3.744632 2.540314 1.083948 9 C 3.070616 3.194308 3.589830 3.011112 3.315825 10 C 3.194297 3.003823 4.020891 3.004245 2.527466 11 H 3.589828 4.020899 3.961804 3.318234 4.229034 12 H 3.011124 3.004266 3.318249 3.304963 3.442329 13 C 3.315818 2.527466 4.229028 3.442317 1.565660 14 H 3.776019 3.741341 4.655744 3.291470 3.068711 15 H 4.271609 3.452412 5.239887 4.273500 2.172256 16 H 3.675011 2.747961 4.414606 4.052678 2.172353 6 7 8 9 10 6 H 0.000000 7 H 2.426466 0.000000 8 H 3.043791 1.752534 0.000000 9 C 3.776038 4.271615 3.675021 0.000000 10 C 3.741349 3.452412 2.747961 1.316329 0.000000 11 H 4.655761 5.239891 4.414614 1.073887 2.093537 12 H 3.291500 4.273509 4.052693 1.072631 2.090760 13 C 3.068717 2.172256 2.172353 2.492087 1.507709 14 H 4.609199 3.982870 2.914679 2.073660 1.076217 15 H 3.982875 2.454220 2.498170 3.323513 2.142349 16 H 2.914688 2.498170 3.055591 2.685000 2.141706 11 12 13 14 15 11 H 0.000000 12 H 1.822624 0.000000 13 C 3.477390 2.741161 0.000000 14 H 2.420302 3.040684 2.206601 0.000000 15 H 4.211688 3.703161 1.084657 2.426469 0.000000 16 H 3.744629 2.540307 1.083948 3.043793 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154960 3.2133147 2.1706513 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7501786139 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) = -231.685153400 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-15 1.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006060207 -0.000666442 0.000078813 2 6 -0.001708616 -0.000402527 0.000268629 3 1 -0.000697301 -0.000247807 -0.000000046 4 1 -0.000612210 0.000077076 0.000014857 5 6 0.000473455 0.001115297 0.001132109 6 1 -0.000053193 -0.000171412 0.000012651 7 1 0.000057307 0.000049536 0.000296808 8 1 0.000169334 0.000248609 0.000063300 9 6 0.006059735 -0.000669692 -0.000078785 10 6 0.001708497 -0.000403505 -0.000268713 11 1 0.000697164 -0.000248188 0.000000041 12 1 0.000612221 0.000076754 -0.000014843 13 6 -0.000472838 0.001115503 -0.001132060 14 1 0.000053134 -0.000171450 -0.000012670 15 1 -0.000057283 0.000049565 -0.000296795 16 1 -0.000169200 0.000248685 -0.000063296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060207 RMS 0.001357516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28374 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526947 1.177602 0.327741 2 6 0 -1.481751 0.013850 -0.285632 3 1 0 -2.016086 2.029834 -0.105360 4 1 0 -1.071157 1.328804 1.287095 5 6 0 -0.742709 -1.187918 0.246667 6 1 0 -1.935881 -0.098130 -1.254968 7 1 0 -1.221026 -2.102376 -0.087548 8 1 0 -0.751055 -1.186451 1.330633 9 6 0 1.527583 1.176790 -0.327724 10 6 0 1.481754 0.013054 0.285635 11 1 0 2.017176 2.028753 0.105393 12 1 0 1.071884 1.328248 -1.287080 13 6 0 0.742070 -1.188309 -0.246686 14 1 0 1.935814 -0.099182 1.254974 15 1 0 1.219900 -2.103029 0.087511 16 1 0 0.750418 -1.186826 -1.330653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.073840 2.093372 0.000000 4 H 1.072830 2.090732 1.822982 0.000000 5 C 2.493449 1.507903 3.478411 2.743038 0.000000 6 H 2.073569 1.076283 2.419971 3.040718 2.205948 7 H 3.320288 2.141408 4.208040 3.699338 1.084768 8 H 2.682639 2.141717 3.742576 2.535916 1.084000 9 C 3.124066 3.226498 3.651674 3.063364 3.328061 10 C 3.226488 3.018063 4.056496 3.041624 2.528257 11 H 3.651672 4.056504 4.038765 3.379963 4.240742 12 H 3.063375 3.041643 3.379976 3.349478 3.460667 13 C 3.328054 2.528257 4.240736 3.460656 1.564598 14 H 3.805345 3.750465 4.690494 3.328972 3.062109 15 H 4.285490 3.452438 5.252558 4.297141 2.171311 16 H 3.677932 2.741581 4.416083 4.061913 2.171950 6 7 8 9 10 6 H 0.000000 7 H 2.427116 0.000000 8 H 3.045257 1.752435 0.000000 9 C 3.805363 4.285495 3.677941 0.000000 10 C 3.750473 3.452438 2.741582 1.316279 0.000000 11 H 4.690509 5.252562 4.416090 1.073840 2.093372 12 H 3.328999 4.297150 4.061926 1.072830 2.090732 13 C 3.062115 2.171311 2.171950 2.493449 1.507903 14 H 4.614090 3.972504 2.899507 2.073569 1.076283 15 H 3.972509 2.447196 2.504023 3.320286 2.141408 16 H 2.899515 2.504023 3.055629 2.682636 2.141717 11 12 13 14 15 11 H 0.000000 12 H 1.822982 0.000000 13 C 3.478411 2.743038 0.000000 14 H 2.419971 3.040718 2.205947 0.000000 15 H 4.208038 3.699334 1.084768 2.427118 0.000000 16 H 3.742573 2.535910 1.084000 3.045259 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386489 3.1542270 2.1495226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3017363795 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) = -231.686059159 A.U. after 9 cycles Convg = 0.8035D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005279483 -0.000644012 0.000015984 2 6 -0.001440808 -0.000348418 0.000275197 3 1 -0.000590773 -0.000222392 -0.000017942 4 1 -0.000559541 0.000059984 0.000010369 5 6 0.000439029 0.001016048 0.001101363 6 1 -0.000019159 -0.000147637 0.000011507 7 1 0.000055915 0.000054422 0.000286198 8 1 0.000161599 0.000234002 0.000050628 9 6 0.005279043 -0.000646845 -0.000015964 10 6 0.001440700 -0.000349244 -0.000275261 11 1 0.000590650 -0.000222715 0.000017938 12 1 0.000559547 0.000059689 -0.000010359 13 6 -0.000438466 0.001016247 -0.001101323 14 1 0.000019107 -0.000147655 -0.000011521 15 1 -0.000055888 0.000054450 -0.000286188 16 1 -0.000161472 0.000234076 -0.000050625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279483 RMS 0.001188626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59805 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553988 1.174616 0.328063 2 6 0 -1.488862 0.011425 -0.284475 3 1 0 -2.053351 2.019338 -0.107970 4 1 0 -1.104712 1.332770 1.289574 5 6 0 -0.740269 -1.182495 0.252459 6 1 0 -1.936916 -0.107469 -1.255889 7 1 0 -1.218726 -2.101130 -0.070239 8 1 0 -0.740702 -1.171852 1.336453 9 6 0 1.554622 1.173789 -0.328046 10 6 0 1.488864 0.010626 0.284477 11 1 0 2.054436 2.018236 0.108002 12 1 0 1.105439 1.332196 -1.289558 13 6 0 0.739634 -1.182885 -0.252478 14 1 0 1.936845 -0.108522 1.255894 15 1 0 1.217601 -2.101781 0.070203 16 1 0 0.740073 -1.172222 -1.336472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.073798 2.093207 0.000000 4 H 1.073017 2.090730 1.823299 0.000000 5 C 2.494761 1.508024 3.479343 2.744992 0.000000 6 H 2.073471 1.076352 2.419625 3.040762 2.205166 7 H 3.316860 2.140505 4.204317 3.695099 1.084871 8 H 2.680335 2.141797 3.740734 2.531369 1.084047 9 C 3.177096 3.258187 3.712258 3.116733 3.339998 10 C 3.258178 3.031593 4.090994 3.079759 2.528556 11 H 3.712256 4.091001 4.113461 3.441829 4.251579 12 H 3.116742 3.079777 3.441842 3.396570 3.479673 13 C 3.339992 2.528556 4.251574 3.479663 1.563673 14 H 3.833175 3.758004 4.723302 3.365936 3.054053 15 H 4.299184 3.452011 5.264456 4.321590 2.170613 16 H 3.679816 2.734203 4.415709 4.071158 2.171686 6 7 8 9 10 6 H 0.000000 7 H 2.428219 0.000000 8 H 3.046978 1.752384 0.000000 9 C 3.833191 4.299188 3.679823 0.000000 10 C 3.758010 3.452011 2.734204 1.316229 0.000000 11 H 4.723316 5.264460 4.415716 1.073798 2.093207 12 H 3.365961 4.321598 4.071170 1.073017 2.090730 13 C 3.054058 2.170613 2.171686 2.494761 1.508024 14 H 4.616826 3.960650 2.882086 2.073471 1.076352 15 H 3.960654 2.440372 2.510600 3.316858 2.140505 16 H 2.882093 2.510600 3.055687 2.680332 2.141797 11 12 13 14 15 11 H 0.000000 12 H 1.823300 0.000000 13 C 3.479343 2.744992 0.000000 14 H 2.419625 3.040762 2.205166 0.000000 15 H 4.204315 3.695096 1.084871 2.428221 0.000000 16 H 3.740732 2.531363 1.084047 3.046979 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630365 3.0973597 2.1291587 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8760499476 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) = -231.686853874 A.U. after 9 cycles Convg = 0.6170D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004591132 -0.000621431 -0.000019101 2 6 -0.001208007 -0.000288705 0.000274091 3 1 -0.000500585 -0.000200076 -0.000027788 4 1 -0.000508584 0.000043771 0.000004764 5 6 0.000402505 0.000917171 0.001038873 6 1 0.000006424 -0.000124267 0.000012843 7 1 0.000055145 0.000059190 0.000268947 8 1 0.000149841 0.000216055 0.000036049 9 6 0.004590721 -0.000623895 0.000019115 10 6 0.001207917 -0.000289400 -0.000274141 11 1 0.000500473 -0.000200348 0.000027783 12 1 0.000508586 0.000043502 -0.000004757 13 6 -0.000401997 0.000917359 -0.001038840 14 1 -0.000006468 -0.000124271 -0.000012853 15 1 -0.000055114 0.000059219 -0.000268939 16 1 -0.000149723 0.000216126 -0.000036047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591132 RMS 0.001038466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91235 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580872 1.171399 0.328280 2 6 0 -1.495638 0.009010 -0.283200 3 1 0 -2.089620 2.008616 -0.111272 4 1 0 -1.139251 1.336322 1.292387 5 6 0 -0.737722 -1.176888 0.258576 6 1 0 -1.936588 -0.116571 -1.257098 7 1 0 -1.216357 -2.099691 -0.052065 8 1 0 -0.729820 -1.156602 1.342445 9 6 0 1.581504 1.170557 -0.328262 10 6 0 1.495639 0.008206 0.283202 11 1 0 2.090699 2.007495 0.111305 12 1 0 1.139979 1.335730 -1.292370 13 6 0 0.737090 -1.177277 -0.258595 14 1 0 1.936513 -0.117624 1.257102 15 1 0 1.215232 -2.100341 0.052028 16 1 0 0.729199 -1.156967 -1.342464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 H 1.073761 2.093036 0.000000 4 H 1.073187 2.090751 1.823579 0.000000 5 C 2.496040 1.508082 3.480209 2.747038 0.000000 6 H 2.073360 1.076423 2.419247 3.040808 2.204273 7 H 3.313241 2.139636 4.200510 3.690485 1.084967 8 H 2.678136 2.141927 3.739112 2.526818 1.084088 9 C 3.229810 3.289381 3.771814 3.171196 3.351669 10 C 3.289373 3.044429 4.124480 3.118491 2.528429 11 H 3.771813 4.124486 4.186241 3.503998 4.261684 12 H 3.171205 3.118507 3.504009 3.446136 3.499206 13 C 3.351664 2.528429 4.261679 3.499197 1.562861 14 H 3.859572 3.764071 4.754272 3.402283 3.044770 15 H 4.312633 3.451167 5.275628 4.346577 2.170128 16 H 3.680911 2.726068 4.413898 4.080445 2.171539 6 7 8 9 10 6 H 0.000000 7 H 2.429733 0.000000 8 H 3.048865 1.752367 0.000000 9 C 3.859586 4.312637 3.680918 0.000000 10 C 3.764077 3.451167 2.726068 1.316176 0.000000 11 H 4.754284 5.275631 4.413904 1.073761 2.093036 12 H 3.402305 4.346584 4.080456 1.073187 2.090751 13 C 3.044775 2.170128 2.171539 2.496040 1.508082 14 H 4.617588 3.947543 2.862882 2.073360 1.076423 15 H 3.947547 2.433816 2.517746 3.313239 2.139636 16 H 2.862889 2.517747 3.055729 2.678134 2.141926 11 12 13 14 15 11 H 0.000000 12 H 1.823579 0.000000 13 C 3.480209 2.747038 0.000000 14 H 2.419247 3.040808 2.204273 0.000000 15 H 4.200508 3.690482 1.084967 2.429735 0.000000 16 H 3.739110 2.526814 1.084088 3.048866 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886918 3.0425007 2.1094767 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4711055810 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) = -231.687549003 A.U. after 9 cycles Convg = 0.5268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003982081 -0.000598870 -0.000031153 2 6 -0.001011428 -0.000224985 0.000265547 3 1 -0.000423984 -0.000180291 -0.000030866 4 1 -0.000458934 0.000028352 -0.000001178 5 6 0.000361737 0.000820475 0.000948226 6 1 0.000023970 -0.000101448 0.000015746 7 1 0.000054402 0.000063027 0.000245553 8 1 0.000134478 0.000195200 0.000021077 9 6 0.003981695 -0.000601006 0.000031161 10 6 0.001011360 -0.000225568 -0.000265586 11 1 0.000423883 -0.000180522 0.000030862 12 1 0.000458930 0.000028110 0.000001182 13 6 -0.000361283 0.000820648 -0.000948198 14 1 -0.000024006 -0.000101442 -0.000015753 15 1 -0.000054369 0.000063055 -0.000245546 16 1 -0.000134372 0.000195264 -0.000021075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982081 RMS 0.000904232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22667 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607657 1.167923 0.328507 2 6 0 -1.502118 0.006667 -0.281838 3 1 0 -2.125109 1.997665 -0.114959 4 1 0 -1.174670 1.339327 1.295568 5 6 0 -0.735109 -1.171117 0.264849 6 1 0 -1.935093 -0.125267 -1.258548 7 1 0 -1.213884 -2.098011 -0.033459 8 1 0 -0.718692 -1.140942 1.348427 9 6 0 1.608287 1.167066 -0.328489 10 6 0 1.502118 0.005859 0.281840 11 1 0 2.126181 1.996524 0.114992 12 1 0 1.175399 1.338717 -1.295551 13 6 0 0.734480 -1.171505 -0.264868 14 1 0 1.935016 -0.126320 1.258552 15 1 0 1.212761 -2.098659 0.033423 16 1 0 0.718080 -1.141302 -1.348446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092855 0.000000 4 H 1.073343 2.090793 1.823823 0.000000 5 C 2.497298 1.508092 3.481025 2.749168 0.000000 6 H 2.073234 1.076493 2.418830 3.040854 2.203294 7 H 3.309441 2.138794 4.196609 3.685532 1.085055 8 H 2.676071 2.142085 3.737695 2.522389 1.084123 9 C 3.282368 3.320139 3.830630 3.226776 3.363132 10 C 3.320131 3.056660 4.157104 3.157686 2.527993 11 H 3.830629 4.157110 4.257505 3.566692 4.271228 12 H 3.226784 3.157699 3.566701 3.498103 3.519112 13 C 3.363127 2.527993 4.271224 3.519104 1.562144 14 H 3.884659 3.768869 4.783561 3.437970 3.034570 15 H 4.325782 3.449979 5.286139 4.371795 2.169813 16 H 3.681541 2.717492 4.411159 4.089845 2.171489 6 7 8 9 10 6 H 0.000000 7 H 2.431606 0.000000 8 H 3.050828 1.752371 0.000000 9 C 3.884672 4.325786 3.681547 0.000000 10 C 3.768874 3.449979 2.717492 1.316121 0.000000 11 H 4.783572 5.286142 4.411164 1.073727 2.092855 12 H 3.437990 4.371801 4.089855 1.073343 2.090793 13 C 3.034574 2.169813 2.171489 2.497299 1.508092 14 H 4.616659 3.933501 2.842482 2.073234 1.076493 15 H 3.933504 2.427567 2.525266 3.309439 2.138793 16 H 2.842488 2.525266 3.055722 2.676069 2.142084 11 12 13 14 15 11 H 0.000000 12 H 1.823823 0.000000 13 C 3.481025 2.749168 0.000000 14 H 2.418831 3.040854 2.203294 0.000000 15 H 4.196608 3.685529 1.085055 2.431607 0.000000 16 H 3.737693 2.522386 1.084123 3.050829 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156881 2.9893517 2.0903521 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0837704224 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) = -231.688153993 A.U. after 9 cycles Convg = 0.5079D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003440442 -0.000576391 -0.000024844 2 6 -0.000847989 -0.000158747 0.000250182 3 1 -0.000358472 -0.000162371 -0.000028704 4 1 -0.000410576 0.000013678 -0.000006643 5 6 0.000316238 0.000727063 0.000835436 6 1 0.000034652 -0.000079297 0.000019198 7 1 0.000053040 0.000065165 0.000217108 8 1 0.000116346 0.000172148 0.000007255 9 6 0.003440080 -0.000578235 0.000024848 10 6 0.000847947 -0.000159237 -0.000250212 11 1 0.000358381 -0.000162566 0.000028701 12 1 0.000410567 0.000013461 0.000006645 13 6 -0.000315836 0.000727217 -0.000835412 14 1 -0.000034679 -0.000079284 -0.000019202 15 1 -0.000053005 0.000065192 -0.000217103 16 1 -0.000116253 0.000172204 -0.000007253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440442 RMS 0.000783490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54100 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634417 1.164150 0.328884 2 6 0 -1.508355 0.004467 -0.280435 3 1 0 -2.160031 1.986486 -0.118684 4 1 0 -1.210902 1.341611 1.299197 5 6 0 -0.732490 -1.165201 0.271089 6 1 0 -1.932628 -0.133355 -1.260223 7 1 0 -1.211289 -2.096048 -0.014911 8 1 0 -0.707640 -1.125137 1.354215 9 6 0 1.635044 1.163279 -0.328866 10 6 0 1.508355 0.003656 0.280436 11 1 0 2.161098 1.985327 0.118716 12 1 0 1.211631 1.340981 -1.299179 13 6 0 0.731864 -1.165587 -0.271108 14 1 0 1.932547 -0.134408 1.260225 15 1 0 1.210166 -2.096695 0.014875 16 1 0 0.707036 -1.125491 -1.354233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092664 0.000000 4 H 1.073482 2.090853 1.824033 0.000000 5 C 2.498537 1.508068 3.481800 2.751362 0.000000 6 H 2.073092 1.076563 2.418377 3.040895 2.202261 7 H 3.305469 2.137970 4.192609 3.680269 1.085136 8 H 2.674145 2.142249 3.736451 2.518163 1.084151 9 C 3.334967 3.350544 3.889015 3.283565 3.374460 10 C 3.350538 3.068406 4.189029 3.197242 2.527390 11 H 3.889014 4.189034 4.327645 3.630191 4.280408 12 H 3.283572 3.197254 3.630199 3.552495 3.539251 13 C 3.374456 2.527390 4.280404 3.539244 1.561509 14 H 3.908564 3.772629 4.811318 3.472956 3.023797 15 H 4.338590 3.448543 5.296077 4.396931 2.169617 16 H 3.682084 2.708839 4.408067 4.099484 2.171517 6 7 8 9 10 6 H 0.000000 7 H 2.433782 0.000000 8 H 3.052787 1.752380 0.000000 9 C 3.908576 4.338593 3.682089 0.000000 10 C 3.772633 3.448543 2.708839 1.316064 0.000000 11 H 4.811328 5.296080 4.408072 1.073697 2.092664 12 H 3.472974 4.396937 4.099493 1.073482 2.090853 13 C 3.023801 2.169617 2.171517 2.498537 1.508068 14 H 4.614351 3.918891 2.821519 2.073092 1.076563 15 H 3.918894 2.421638 2.532930 3.305467 2.137970 16 H 2.821524 2.532931 3.055651 2.674143 2.142248 11 12 13 14 15 11 H 0.000000 12 H 1.824033 0.000000 13 C 3.481800 2.751362 0.000000 14 H 2.418378 3.040895 2.202261 0.000000 15 H 4.192607 3.680266 1.085136 2.433784 0.000000 16 H 3.736450 2.518160 1.084151 3.052788 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441233 2.9375809 2.0716420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7103163593 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) = -231.688676835 A.U. after 9 cycles Convg = 0.5297D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002955959 -0.000554190 -0.000004864 2 6 -0.000711727 -0.000091325 0.000229050 3 1 -0.000301932 -0.000145640 -0.000022964 4 1 -0.000363877 -0.000000319 -0.000011069 5 6 0.000267019 0.000637547 0.000708285 6 1 0.000040181 -0.000057889 0.000022375 7 1 0.000050488 0.000065046 0.000185200 8 1 0.000096589 0.000147835 -0.000004097 9 6 0.002955619 -0.000555772 0.000004865 10 6 0.000711713 -0.000091738 -0.000229073 11 1 0.000301851 -0.000145804 0.000022960 12 1 0.000363863 -0.000000511 0.000011069 13 6 -0.000266667 0.000637677 -0.000708264 14 1 -0.000040199 -0.000057872 -0.000022377 15 1 -0.000050454 0.000065072 -0.000185196 16 1 -0.000096509 0.000147881 0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955959 RMS 0.000674373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85532 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661229 1.160034 0.329574 2 6 0 -1.514392 0.002499 -0.279047 3 1 0 -2.194565 1.975098 -0.122076 4 1 0 -1.247936 1.342946 1.303415 5 6 0 -0.729934 -1.159163 0.277101 6 1 0 -1.929317 -0.140582 -1.262154 7 1 0 -1.208573 -2.093769 0.003061 8 1 0 -0.697009 -1.109468 1.359634 9 6 0 1.661853 1.159149 -0.329557 10 6 0 1.514391 0.001684 0.279048 11 1 0 2.195625 1.973920 0.122108 12 1 0 1.248664 1.342296 -1.303397 13 6 0 0.729312 -1.159548 -0.277119 14 1 0 1.929233 -0.141633 1.262155 15 1 0 1.207451 -2.094415 -0.003096 16 1 0 0.696413 -1.109817 -1.359652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092468 0.000000 4 H 1.073607 2.090929 1.824211 0.000000 5 C 2.499748 1.508023 3.482539 2.753579 0.000000 6 H 2.072938 1.076630 2.417899 3.040934 2.201211 7 H 3.301325 2.137159 4.188499 3.674709 1.085210 8 H 2.672337 2.142397 3.735330 2.514163 1.084174 9 C 3.387820 3.380669 3.947250 3.341743 3.385742 10 C 3.380664 3.079773 4.220381 3.237091 2.526770 11 H 3.947249 4.220386 4.396975 3.694824 4.289420 12 H 3.341749 3.237102 3.694832 3.609499 3.559511 13 C 3.385739 2.526770 4.289418 3.559505 1.560948 14 H 3.931344 3.775531 4.837598 3.507147 3.012785 15 H 4.351027 3.446974 5.305545 4.421690 2.169486 16 H 3.682959 2.700484 4.405230 4.109558 2.171603 6 7 8 9 10 6 H 0.000000 7 H 2.436223 0.000000 8 H 3.054684 1.752381 0.000000 9 C 3.931353 4.351029 3.682963 0.000000 10 C 3.775536 3.446974 2.700484 1.316005 0.000000 11 H 4.837607 5.305547 4.405233 1.073669 2.092468 12 H 3.507163 4.421695 4.109565 1.073607 2.090929 13 C 3.012788 2.169486 2.171603 2.499748 1.508023 14 H 4.610916 3.904099 2.800599 2.072938 1.076630 15 H 3.904101 2.416032 2.540496 3.301323 2.137159 16 H 2.800604 2.540496 3.055510 2.672335 2.142396 11 12 13 14 15 11 H 0.000000 12 H 1.824211 0.000000 13 C 3.482539 2.753579 0.000000 14 H 2.417899 3.040934 2.201211 0.000000 15 H 4.188498 3.674706 1.085210 2.436224 0.000000 16 H 3.735329 2.514161 1.084174 3.054685 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740979 2.8868843 2.0532158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3471029398 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) = -231.689124677 A.U. after 9 cycles Convg = 0.6691D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002520431 -0.000532777 0.000024060 2 6 -0.000595605 -0.000023805 0.000203704 3 1 -0.000252698 -0.000129479 -0.000015318 4 1 -0.000319537 -0.000013739 -0.000014343 5 6 0.000216145 0.000552261 0.000575416 6 1 0.000042543 -0.000037224 0.000024926 7 1 0.000046376 0.000062394 0.000151705 8 1 0.000076506 0.000123275 -0.000012072 9 6 0.002520111 -0.000534123 -0.000024061 10 6 0.000595621 -0.000024152 -0.000203721 11 1 0.000252627 -0.000129616 0.000015315 12 1 0.000319518 -0.000013907 0.000014341 13 6 -0.000215840 0.000552366 -0.000575398 14 1 -0.000042553 -0.000037206 -0.000024926 15 1 -0.000046343 0.000062418 -0.000151701 16 1 -0.000076439 0.000123313 0.000012073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520431 RMS 0.000575686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16963 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688159 1.155521 0.330769 2 6 0 -1.520231 0.000866 -0.277747 3 1 0 -2.228809 1.963547 -0.124751 4 1 0 -1.285837 1.343032 1.308446 5 6 0 -0.727520 -1.153037 0.282686 6 1 0 -1.925153 -0.146617 -1.264439 7 1 0 -1.205775 -2.091151 0.019917 8 1 0 -0.687151 -1.094237 1.364528 9 6 0 1.688781 1.154621 -0.330751 10 6 0 1.520229 0.000048 0.277748 11 1 0 2.229862 1.962350 0.124783 12 1 0 1.286564 1.342362 -1.308428 13 6 0 0.726901 -1.153421 -0.282704 14 1 0 1.925067 -0.147667 1.264440 15 1 0 1.204655 -2.091795 -0.019952 16 1 0 0.686563 -1.094581 -1.364546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092273 0.000000 4 H 1.073721 2.091019 1.824360 0.000000 5 C 2.500916 1.507968 3.483241 2.755769 0.000000 6 H 2.072780 1.076696 2.417414 3.040973 2.200182 7 H 3.296999 2.136357 4.184268 3.668832 1.085280 8 H 2.670597 2.142509 3.734262 2.510349 1.084192 9 C 3.441124 3.410530 4.005534 3.401590 3.397072 10 C 3.410525 3.090789 4.251190 3.277187 2.526263 11 H 4.005533 4.251194 4.465648 3.760952 4.298451 12 H 3.401596 3.277196 3.760958 3.669507 3.579831 13 C 3.397069 2.526263 4.298448 3.579826 1.560450 14 H 3.952903 3.777630 4.862279 3.540343 3.001804 15 H 4.363076 3.445387 5.314645 4.445810 2.169367 16 H 3.684611 2.692783 4.403253 4.120341 2.171732 6 7 8 9 10 6 H 0.000000 7 H 2.438910 0.000000 8 H 3.056486 1.752366 0.000000 9 C 3.952912 4.363079 3.684615 0.000000 10 C 3.777633 3.445387 2.692783 1.315948 0.000000 11 H 4.862287 5.314647 4.403256 1.073642 2.092273 12 H 3.540356 4.445814 4.120347 1.073721 2.091019 13 C 3.001807 2.169367 2.171732 2.500916 1.507968 14 H 4.606455 3.889491 2.780233 2.072780 1.076696 15 H 3.889494 2.410760 2.547711 3.296997 2.136357 16 H 2.780237 2.547711 3.055313 2.670596 2.142509 11 12 13 14 15 11 H 0.000000 12 H 1.824360 0.000000 13 C 3.483241 2.755769 0.000000 14 H 2.417414 3.040973 2.200182 0.000000 15 H 4.184267 3.668830 1.085280 2.438912 0.000000 16 H 3.734261 2.510347 1.084192 3.056486 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056846 2.8370470 2.0349854 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9912939069 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) = -231.689504367 A.U. after 9 cycles Convg = 0.7963D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002127974 -0.000513053 0.000057293 2 6 -0.000493290 0.000043148 0.000176249 3 1 -0.000209609 -0.000113437 -0.000007298 4 1 -0.000278483 -0.000026774 -0.000017060 5 6 0.000166316 0.000471492 0.000445166 6 1 0.000043643 -0.000017242 0.000027145 7 1 0.000040588 0.000057205 0.000118502 8 1 0.000057370 0.000099429 -0.000016254 9 6 0.002127672 -0.000514186 -0.000057296 10 6 0.000493336 0.000042859 -0.000176260 11 1 0.000209546 -0.000113551 0.000007296 12 1 0.000278458 -0.000026921 0.000017057 13 6 -0.000166056 0.000471573 -0.000445151 14 1 -0.000043643 -0.000017223 -0.000027144 15 1 -0.000040557 0.000057226 -0.000118498 16 1 -0.000057316 0.000099457 0.000016254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127974 RMS 0.000486907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48393 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715241 1.150546 0.332684 2 6 0 -1.525808 -0.000298 -0.276618 3 1 0 -2.262744 1.951921 -0.126323 4 1 0 -1.324753 1.341485 1.314603 5 6 0 -0.725329 -1.146874 0.287647 6 1 0 -1.919942 -0.151032 -1.267249 7 1 0 -1.202976 -2.088179 0.035103 8 1 0 -0.678422 -1.079778 1.368759 9 6 0 1.715860 1.149632 -0.332666 10 6 0 1.525806 -0.001119 0.276619 11 1 0 2.263791 1.950706 0.126355 12 1 0 1.325478 1.340795 -1.314583 13 6 0 0.724714 -1.147257 -0.287666 14 1 0 1.919855 -0.152079 1.267249 15 1 0 1.201857 -2.088822 -0.035137 16 1 0 0.677843 -1.080118 -1.368776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092086 0.000000 4 H 1.073826 2.091122 1.824480 0.000000 5 C 2.502018 1.507912 3.483898 2.757876 0.000000 6 H 2.072630 1.076760 2.416948 3.041022 2.199205 7 H 3.292462 2.135565 4.179901 3.662587 1.085348 8 H 2.668856 2.142570 3.733168 2.506630 1.084207 9 C 3.495017 3.440042 4.063931 3.463470 3.408538 10 C 3.440038 3.101358 4.281336 3.317482 2.525963 11 H 4.063930 4.281340 4.533583 3.828934 4.307651 12 H 3.463474 3.317489 3.828939 3.733141 3.600202 13 C 3.408535 2.525963 4.307649 3.600197 1.560003 14 H 3.972929 3.778778 4.884976 3.572178 2.991026 15 H 4.374730 3.443894 5.323474 4.469067 2.169217 16 H 3.687503 2.686056 4.402726 4.132199 2.171886 6 7 8 9 10 6 H 0.000000 7 H 2.441864 0.000000 8 H 3.058182 1.752332 0.000000 9 C 3.972937 4.374732 3.687506 0.000000 10 C 3.778781 3.443894 2.686056 1.315894 0.000000 11 H 4.884983 5.323476 4.402729 1.073615 2.092086 12 H 3.572189 4.469071 4.132204 1.073826 2.091122 13 C 2.991029 2.169217 2.171885 2.502018 1.507912 14 H 4.600840 3.875402 2.760792 2.072630 1.076760 15 H 3.875404 2.405860 2.554319 3.292461 2.135564 16 H 2.760795 2.554319 3.055086 2.668855 2.142570 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483898 2.757876 0.000000 14 H 2.416948 3.041022 2.199205 0.000000 15 H 4.179900 3.662586 1.085348 2.441865 0.000000 16 H 3.733168 2.506628 1.084207 3.058183 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388905 2.7879971 2.0169321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6415012053 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) = -231.689822874 A.U. after 9 cycles Convg = 0.9677D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001775023 -0.000496409 0.000090486 2 6 -0.000400747 0.000109274 0.000149098 3 1 -0.000172064 -0.000097195 -0.000000167 4 1 -0.000241705 -0.000039720 -0.000020641 5 6 0.000120214 0.000395645 0.000324576 6 1 0.000045024 0.000002235 0.000030189 7 1 0.000033290 0.000049725 0.000087239 8 1 0.000040239 0.000077089 -0.000016737 9 6 0.001774736 -0.000497352 -0.000090490 10 6 0.000400823 0.000109036 -0.000149105 11 1 0.000172010 -0.000097288 0.000000165 12 1 0.000241675 -0.000039847 0.000020636 13 6 -0.000119996 0.000395702 -0.000324564 14 1 -0.000045015 0.000002255 -0.000030186 15 1 -0.000033263 0.000049742 -0.000087237 16 1 -0.000040198 0.000077108 0.000016737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775023 RMS 0.000408138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79818 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742449 1.145043 0.335558 2 6 0 -1.530977 -0.000833 -0.275751 3 1 0 -2.296201 1.940360 -0.126415 4 1 0 -1.364888 1.337833 1.322270 5 6 0 -0.723447 -1.140757 0.291791 6 1 0 -1.913284 -0.153279 -1.270815 7 1 0 -1.200305 -2.084854 0.048036 8 1 0 -0.671179 -1.066476 1.372201 9 6 0 1.743065 1.144114 -0.335540 10 6 0 1.530975 -0.001657 0.275752 11 1 0 2.297241 1.939127 0.126446 12 1 0 1.365610 1.337122 -1.322250 13 6 0 0.722835 -1.141139 -0.291809 14 1 0 1.913197 -0.154323 1.270815 15 1 0 1.199187 -2.085495 -0.048070 16 1 0 0.670607 -1.066812 -1.372218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091913 0.000000 4 H 1.073928 2.091240 1.824573 0.000000 5 C 2.503031 1.507858 3.484499 2.759845 0.000000 6 H 2.072500 1.076824 2.416527 3.041092 2.198309 7 H 3.287677 2.134789 4.175376 3.655892 1.085416 8 H 2.667033 2.142567 3.731971 2.502884 1.084222 9 C 3.549532 3.468981 4.122306 3.527779 3.420214 10 C 3.468978 3.111223 4.310504 3.357895 2.525911 11 H 4.122305 4.310507 4.600397 3.899069 4.317127 12 H 3.527783 3.357901 3.899074 3.801198 3.620659 13 C 3.420212 2.525911 4.317126 3.620655 1.559590 14 H 3.990840 3.778592 4.904995 3.602085 2.980509 15 H 4.385975 3.442594 5.332109 4.491268 2.169000 16 H 3.692105 2.680583 4.404209 4.145579 2.172045 6 7 8 9 10 6 H 0.000000 7 H 2.445136 0.000000 8 H 3.059786 1.752279 0.000000 9 C 3.990846 4.385976 3.692108 0.000000 10 C 3.778595 3.442594 2.680583 1.315846 0.000000 11 H 4.905000 5.332110 4.404211 1.073587 2.091913 12 H 3.602094 4.491271 4.145583 1.073928 2.091240 13 C 2.980511 2.169000 2.172045 2.503031 1.507858 14 H 4.593673 3.862127 2.742499 2.072500 1.076824 15 H 3.862129 2.401416 2.560047 3.287676 2.134789 16 H 2.742502 2.560047 3.054869 2.667033 2.142567 11 12 13 14 15 11 H 0.000000 12 H 1.824573 0.000000 13 C 3.484499 2.759845 0.000000 14 H 2.416527 3.041092 2.198308 0.000000 15 H 4.175376 3.655890 1.085416 2.445137 0.000000 16 H 3.731971 2.502883 1.084222 3.059786 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736121 2.7398491 1.9991263 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2982507468 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) = -231.690087569 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460081 -0.000484562 0.000119922 2 6 -0.000317119 0.000174582 0.000124642 3 1 -0.000139933 -0.000080645 0.000005271 4 1 -0.000210150 -0.000053001 -0.000027492 5 6 0.000080067 0.000325391 0.000218663 6 1 0.000047707 0.000021464 0.000036171 7 1 0.000024935 0.000040442 0.000059178 8 1 0.000025823 0.000056862 -0.000014127 9 6 0.001459805 -0.000485334 -0.000119928 10 6 0.000317225 0.000174391 -0.000124645 11 1 0.000139888 -0.000080721 -0.000005273 12 1 0.000210114 -0.000053111 0.000027486 13 6 -0.000079888 0.000325428 -0.000218653 14 1 -0.000047689 0.000021486 -0.000036167 15 1 -0.000024914 0.000040455 -0.000059176 16 1 -0.000025792 0.000056874 0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460081 RMS 0.000340062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11238 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769668 1.138954 0.339625 2 6 0 -1.535512 -0.000549 -0.275233 3 1 0 -2.328834 1.929070 -0.124676 4 1 0 -1.406433 1.331543 1.331850 5 6 0 -0.721959 -1.134804 0.294922 6 1 0 -1.904619 -0.152711 -1.275385 7 1 0 -1.197931 -2.081191 0.058105 8 1 0 -0.665771 -1.054783 1.374744 9 6 0 1.770280 1.138010 -0.339607 10 6 0 1.535510 -0.001375 0.275234 11 1 0 2.329869 1.927820 0.124707 12 1 0 1.407151 1.330810 -1.331830 13 6 0 0.721350 -1.135185 -0.294940 14 1 0 1.904533 -0.153750 1.275384 15 1 0 1.196815 -2.081831 -0.058139 16 1 0 0.665205 -1.055116 -1.374761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091759 0.000000 4 H 1.074031 2.091375 1.824645 0.000000 5 C 2.503930 1.507806 3.485030 2.761629 0.000000 6 H 2.072406 1.076892 2.416175 3.041196 2.197511 7 H 3.282601 2.134045 4.170677 3.648652 1.085487 8 H 2.665060 2.142495 3.730606 2.498995 1.084240 9 C 3.604523 3.496958 4.180276 3.594820 3.432137 10 C 3.496956 3.119966 4.338168 3.398256 2.526106 11 H 4.180275 4.338171 4.665373 3.971485 4.326926 12 H 3.594822 3.398261 3.971489 3.874461 3.641247 13 C 3.432135 2.526106 4.326924 3.641244 1.559191 14 H 4.005806 3.776479 4.921352 3.629295 2.970224 15 H 4.396782 3.441581 5.340596 4.512217 2.168688 16 H 3.698874 2.676608 4.408215 4.160959 2.172191 6 7 8 9 10 6 H 0.000000 7 H 2.448804 0.000000 8 H 3.061318 1.752212 0.000000 9 C 4.005811 4.396784 3.698876 0.000000 10 C 3.776481 3.441581 2.676608 1.315806 0.000000 11 H 4.921357 5.340597 4.408216 1.073557 2.091759 12 H 3.629303 4.512219 4.160962 1.074031 2.091375 13 C 2.970226 2.168688 2.172191 2.503930 1.507806 14 H 4.584328 3.849946 2.725472 2.072406 1.076892 15 H 3.849947 2.397566 2.564607 3.282601 2.134045 16 H 2.725474 2.564607 3.054714 2.665059 2.142495 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485030 2.761629 0.000000 14 H 2.416175 3.041196 2.197511 0.000000 15 H 4.170677 3.648650 1.085487 2.448805 0.000000 16 H 3.730606 2.498994 1.084240 3.061318 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095880 2.6929325 1.9817350 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9641926954 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) = -231.690306349 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183263 -0.000478943 0.000142935 2 6 -0.000244500 0.000238680 0.000104722 3 1 -0.000113257 -0.000063976 0.000008819 4 1 -0.000184650 -0.000067076 -0.000040821 5 6 0.000047271 0.000261640 0.000130334 6 1 0.000052260 0.000040674 0.000048063 7 1 0.000016324 0.000030223 0.000035201 8 1 0.000014401 0.000039213 -0.000009620 9 6 0.001182995 -0.000479566 -0.000142942 10 6 0.000244637 0.000238530 -0.000104721 11 1 0.000113222 -0.000064037 -0.000008820 12 1 0.000184608 -0.000067172 0.000040814 13 6 -0.000047127 0.000261660 -0.000130326 14 1 -0.000052233 0.000040699 -0.000048057 15 1 -0.000016308 0.000030231 -0.000035199 16 1 -0.000014379 0.000039219 0.000009620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183263 RMS 0.000283836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42650 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796663 1.132249 0.345064 2 6 0 -1.539140 0.000745 -0.275132 3 1 0 -2.360143 1.918309 -0.120835 4 1 0 -1.449443 1.322109 1.343646 5 6 0 -0.720938 -1.129165 0.296868 6 1 0 -1.893359 -0.148670 -1.281145 7 1 0 -1.196046 -2.077232 0.064720 8 1 0 -0.662507 -1.045192 1.376297 9 6 0 1.797271 1.131292 -0.345046 10 6 0 1.539139 -0.000084 0.275133 11 1 0 2.361171 1.917042 0.120865 12 1 0 1.450154 1.321353 -1.343626 13 6 0 0.720332 -1.129546 -0.296886 14 1 0 1.893276 -0.149704 1.281143 15 1 0 1.194933 -2.077871 -0.064753 16 1 0 0.661947 -1.045524 -1.376314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.073527 2.091628 0.000000 4 H 1.074139 2.091529 1.824701 0.000000 5 C 2.504696 1.507758 3.485479 2.763189 0.000000 6 H 2.072356 1.076966 2.415908 3.041345 2.196830 7 H 3.277210 2.133354 4.165801 3.640794 1.085565 8 H 2.662893 2.142356 3.729036 2.494884 1.084267 9 C 3.659592 3.523444 4.237187 3.664593 3.444284 10 C 3.523442 3.127074 4.363648 3.438246 2.526508 11 H 4.237187 4.363649 4.727497 4.045976 4.337021 12 H 3.664596 3.438250 4.045978 3.953366 3.661953 13 C 3.444283 2.526508 4.337020 3.661951 1.558783 14 H 4.016877 3.771751 4.932929 3.652932 2.960111 15 H 4.407093 3.440938 5.348940 4.531686 2.168265 16 H 3.708180 2.674333 4.415151 4.178736 2.172304 6 7 8 9 10 6 H 0.000000 7 H 2.452946 0.000000 8 H 3.062800 1.752143 0.000000 9 C 4.016880 4.407094 3.708182 0.000000 10 C 3.771752 3.440938 2.674333 1.315776 0.000000 11 H 4.932933 5.348941 4.415152 1.073527 2.091628 12 H 3.652937 4.531688 4.178739 1.074139 2.091529 13 C 2.960112 2.168265 2.172304 2.504696 1.507758 14 H 4.572081 3.839135 2.709793 2.072356 1.076966 15 H 3.839136 2.394481 2.567710 3.277209 2.133354 16 H 2.709795 2.567710 3.054676 2.662893 2.142356 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485479 2.763189 0.000000 14 H 2.415908 3.041345 2.196830 0.000000 15 H 4.165801 3.640793 1.085565 2.452947 0.000000 16 H 3.729036 2.494884 1.084267 3.062800 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463752 2.6477822 1.9650087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6438952612 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) = -231.690487552 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-15 1.55D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945688 -0.000479645 0.000158312 2 6 -0.000186367 0.000299886 0.000090104 3 1 -0.000091892 -0.000047873 0.000011045 4 1 -0.000165689 -0.000082070 -0.000063843 5 6 0.000022260 0.000205274 0.000060705 6 1 0.000058807 0.000059745 0.000068965 7 1 0.000008619 0.000020515 0.000015938 8 1 0.000005803 0.000024520 -0.000005144 9 6 0.000945423 -0.000480140 -0.000158319 10 6 0.000186534 0.000299770 -0.000090101 11 1 0.000091866 -0.000047922 -0.000011046 12 1 0.000165640 -0.000082156 0.000063834 13 6 -0.000022147 0.000205281 -0.000060699 14 1 -0.000058770 0.000059774 -0.000068958 15 1 -0.000008609 0.000020519 -0.000015937 16 1 -0.000005790 0.000024522 0.000005144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945688 RMS 0.000240732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74054 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823101 1.124953 0.351922 2 6 0 -1.541620 0.003185 -0.275462 3 1 0 -2.389570 1.908340 -0.114788 4 1 0 -1.493718 1.309215 1.357693 5 6 0 -0.720431 -1.123996 0.297523 6 1 0 -1.879098 -0.140682 -1.288104 7 1 0 -1.194814 -2.073036 0.067468 8 1 0 -0.661567 -1.038124 1.376817 9 6 0 1.823705 1.123981 -0.351904 10 6 0 1.541621 0.002354 0.275463 11 1 0 2.390593 1.907057 0.114819 12 1 0 1.494422 1.308435 -1.357673 13 6 0 0.719829 -1.124377 -0.297541 14 1 0 1.879021 -0.141709 1.288102 15 1 0 1.193703 -2.073675 -0.067501 16 1 0 0.661011 -1.038455 -1.376834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074254 2.091700 1.824747 0.000000 5 C 2.505317 1.507713 3.485841 2.764498 0.000000 6 H 2.072354 1.077048 2.415728 3.041539 2.196276 7 H 3.271513 2.132738 4.160772 3.632306 1.085652 8 H 2.660540 2.142159 3.727268 2.490550 1.084304 9 C 3.714104 3.547878 4.292217 3.736620 3.456557 10 C 3.547877 3.132075 4.386267 3.477412 2.527060 11 H 4.292217 4.386268 4.785674 4.121896 4.347314 12 H 3.736622 3.477415 4.121898 4.037599 3.682659 13 C 3.456556 2.527060 4.347313 3.682657 1.558348 14 H 4.023254 3.763842 4.938792 3.672246 2.950133 15 H 4.416814 3.440724 5.357100 4.549435 2.167727 16 H 3.720181 2.673876 4.425201 4.199054 2.172365 6 7 8 9 10 6 H 0.000000 7 H 2.457603 0.000000 8 H 3.064243 1.752082 0.000000 9 C 4.023257 4.416815 3.720182 0.000000 10 C 3.763844 3.440724 2.673876 1.315753 0.000000 11 H 4.938795 5.357101 4.425202 1.073499 2.091519 12 H 3.672250 4.549436 4.199056 1.074254 2.091700 13 C 2.950134 2.167727 2.172365 2.505317 1.507713 14 H 4.556347 3.829939 2.695555 2.072354 1.077048 15 H 3.829940 2.392327 2.569134 3.271512 2.132738 16 H 2.695556 2.569134 3.054801 2.660540 2.142159 11 12 13 14 15 11 H 0.000000 12 H 1.824747 0.000000 13 C 3.485841 2.764498 0.000000 14 H 2.415728 3.041539 2.196276 0.000000 15 H 4.160771 3.632306 1.085652 2.457604 0.000000 16 H 3.727268 2.490550 1.084304 3.064243 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834166 2.6050320 1.9492242 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3428432656 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) = -231.690639526 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.54D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748572 -0.000484194 0.000166395 2 6 -0.000145032 0.000354274 0.000080341 3 1 -0.000075111 -0.000033566 0.000013066 4 1 -0.000152924 -0.000097227 -0.000097601 5 6 0.000004430 0.000156873 0.000009478 6 1 0.000066874 0.000077769 0.000100090 7 1 0.000003200 0.000013299 0.000001784 8 1 -0.000000509 0.000013057 -0.000003077 9 6 0.000748308 -0.000484584 -0.000166403 10 6 0.000145225 0.000354182 -0.000080336 11 1 0.000075092 -0.000033606 -0.000013066 12 1 0.000152867 -0.000097307 0.000097592 13 6 -0.000004343 0.000156871 -0.000009474 14 1 -0.000066829 0.000077803 -0.000100083 15 1 -0.000003193 0.000013300 -0.000001784 16 1 0.000000516 0.000013057 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748572 RMS 0.000211188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05453 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848654 1.117143 0.360051 2 6 0 -1.542838 0.006795 -0.276162 3 1 0 -2.416705 1.899337 -0.106679 4 1 0 -1.538827 1.292882 1.373658 5 6 0 -0.720429 -1.119402 0.296910 6 1 0 -1.861806 -0.128662 -1.296026 7 1 0 -1.194308 -2.068676 0.066314 8 1 0 -0.662898 -1.033759 1.376345 9 6 0 1.849253 1.116158 -0.360033 10 6 0 1.542841 0.005964 0.276162 11 1 0 2.417723 1.898040 0.106709 12 1 0 1.539521 1.292078 -1.373637 13 6 0 0.719829 -1.119783 -0.296928 14 1 0 1.861735 -0.129679 1.296024 15 1 0 1.193199 -2.069315 -0.066347 16 1 0 0.662344 -1.034092 -1.376361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074372 2.091875 1.824789 0.000000 5 C 2.505796 1.507676 3.486119 2.765551 0.000000 6 H 2.072388 1.077131 2.415624 3.041761 2.195849 7 H 3.265562 2.132215 4.155636 3.623246 1.085752 8 H 2.658054 2.141920 3.725352 2.486064 1.084354 9 C 3.767365 3.569874 4.344647 3.809987 3.468799 10 C 3.569873 3.134720 4.405613 3.515299 2.527700 11 H 4.344647 4.405614 4.839135 4.198293 4.357652 12 H 3.809988 3.515301 4.198294 4.125998 3.703153 13 C 3.468799 2.527700 4.357651 3.703152 1.557878 14 H 4.024624 3.752533 4.938576 3.686940 2.940298 15 H 4.425856 3.440952 5.365000 4.565298 2.167086 16 H 3.734708 2.675202 4.438202 4.221677 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462758 0.000000 8 H 3.065639 1.752037 0.000000 9 C 4.024626 4.425856 3.734709 0.000000 10 C 3.752534 3.440952 2.675202 1.315737 0.000000 11 H 4.938578 5.365001 4.438203 1.073474 2.091431 12 H 3.686943 4.565299 4.221679 1.074372 2.091875 13 C 2.940298 2.167086 2.172366 2.505796 1.507676 14 H 4.536902 3.822472 2.682831 2.072388 1.077131 15 H 3.822473 2.391190 2.568819 3.265561 2.132215 16 H 2.682832 2.568819 3.055103 2.658054 2.141920 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486119 2.765551 0.000000 14 H 2.415624 3.041761 2.195849 0.000000 15 H 4.155635 3.623246 1.085752 2.462759 0.000000 16 H 3.725352 2.486064 1.084354 3.065639 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202409 2.5651850 1.9345814 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0655591421 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) = -231.690769883 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-15 1.50D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591765 -0.000488215 0.000168530 2 6 -0.000119662 0.000396870 0.000074263 3 1 -0.000061796 -0.000022388 0.000015875 4 1 -0.000144735 -0.000110743 -0.000138977 5 6 -0.000007624 0.000116690 -0.000025085 6 1 0.000075104 0.000093033 0.000138743 7 1 0.000000963 0.000010150 -0.000007339 8 1 -0.000005197 0.000004835 -0.000005049 9 6 0.000591501 -0.000488522 -0.000168538 10 6 0.000119876 0.000396795 -0.000074257 11 1 0.000061783 -0.000022421 -0.000015875 12 1 0.000144672 -0.000110820 0.000138968 13 6 0.000007688 0.000116682 0.000025088 14 1 -0.000075052 0.000093073 -0.000138735 15 1 -0.000000958 0.000010150 0.000007340 16 1 0.000005200 0.000004832 0.000005050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591765 RMS 0.000193590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36855 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873140 1.108921 0.369149 2 6 0 -1.542849 0.011471 -0.277099 3 1 0 -2.441467 1.891309 -0.096871 4 1 0 -1.584281 1.273476 1.390911 5 6 0 -0.720861 -1.115392 0.295193 6 1 0 -1.841830 -0.112963 -1.304477 7 1 0 -1.194482 -2.064202 0.061664 8 1 0 -0.666193 -1.031939 1.375008 9 6 0 1.873734 1.107923 -0.369132 10 6 0 1.542855 0.010640 0.277099 11 1 0 2.442481 1.889999 0.096901 12 1 0 1.584965 1.272648 -1.390891 13 6 0 0.720262 -1.115773 -0.295210 14 1 0 1.841768 -0.113971 1.304475 15 1 0 1.193375 -2.064841 -0.061697 16 1 0 0.665639 -1.032274 -1.375024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074483 2.092040 1.824824 0.000000 5 C 2.506149 1.507648 3.486323 2.766366 0.000000 6 H 2.072440 1.077209 2.415571 3.041983 2.195536 7 H 3.259422 2.131792 4.150443 3.613715 1.085861 8 H 2.655514 2.141655 3.723359 2.481547 1.084414 9 C 3.818917 3.589390 4.394176 3.883688 3.480859 10 C 3.589389 3.135077 4.421718 3.551664 2.528375 11 H 4.394176 4.421719 4.887790 4.274269 4.367885 12 H 3.883689 3.551665 4.274270 4.216936 3.723230 13 C 3.480858 2.528375 4.367884 3.723229 1.557373 14 H 4.021298 3.738013 4.932648 3.697336 2.930624 15 H 4.434175 3.441568 5.372563 4.579280 2.166362 16 H 3.751301 2.678108 4.453664 4.246060 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.468346 0.000000 8 H 3.066965 1.752007 0.000000 9 C 4.021300 4.434175 3.751301 0.000000 10 C 3.738014 3.441568 2.678108 1.315723 0.000000 11 H 4.932650 5.372564 4.453664 1.073453 2.091360 12 H 3.697338 4.579280 4.246060 1.074483 2.092040 13 C 2.930625 2.166362 2.172306 2.506150 1.507648 14 H 4.513925 3.816647 2.671611 2.072440 1.077209 15 H 3.816647 2.391042 2.566905 3.259422 2.131792 16 H 2.671612 2.566905 3.055561 2.655514 2.141655 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486323 2.766366 0.000000 14 H 2.415571 3.041983 2.195536 0.000000 15 H 4.150442 3.613714 1.085861 2.468346 0.000000 16 H 3.723359 2.481547 1.084414 3.066965 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566955 2.5283846 1.9211125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8137405238 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) = -231.690884761 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.44D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472176 -0.000488227 0.000166083 2 6 -0.000106613 0.000424817 0.000070905 3 1 -0.000051035 -0.000014932 0.000019605 4 1 -0.000138649 -0.000120660 -0.000181585 5 6 -0.000015501 0.000084767 -0.000046098 6 1 0.000081617 0.000103908 0.000178985 7 1 0.000001625 0.000011040 -0.000012209 8 1 -0.000008721 -0.000000521 -0.000010663 9 6 0.000471913 -0.000488471 -0.000166092 10 6 0.000106841 0.000424752 -0.000070898 11 1 0.000051027 -0.000014959 -0.000019605 12 1 0.000138582 -0.000120734 0.000181577 13 6 0.000015547 0.000084756 0.000046100 14 1 -0.000081559 0.000103952 -0.000178978 15 1 -0.000001619 0.000011040 0.000012210 16 1 0.000008720 -0.000000526 0.000010664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488471 RMS 0.000184304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68266 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896580 1.100376 0.378861 2 6 0 -1.541844 0.017030 -0.278114 3 1 0 -2.464109 1.884113 -0.085822 4 1 0 -1.629733 1.251540 1.408748 5 6 0 -0.721621 -1.111884 0.292619 6 1 0 -1.819730 -0.094214 -1.312968 7 1 0 -1.195202 -2.059631 0.054218 8 1 0 -0.670998 -1.032244 1.372985 9 6 0 1.897169 1.099365 -0.378844 10 6 0 1.541852 0.016199 0.278114 11 1 0 2.465119 1.882791 0.085852 12 1 0 1.630404 1.250688 -1.408729 13 6 0 0.721025 -1.112265 -0.292637 14 1 0 1.819679 -0.095210 1.312967 15 1 0 1.194098 -2.060271 -0.054250 16 1 0 0.670445 -1.032582 -1.373001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091304 0.000000 4 H 1.074582 2.092187 1.824849 0.000000 5 C 2.506403 1.507629 3.486471 2.766981 0.000000 6 H 2.072495 1.077274 2.415552 3.042185 2.195314 7 H 3.253148 2.131461 4.145221 3.603807 1.085974 8 H 2.652998 2.141372 3.721358 2.477120 1.084479 9 C 3.868675 3.606717 4.440995 3.956979 3.492641 10 C 3.606716 3.133460 4.435006 3.586552 2.529049 11 H 4.440995 4.435006 4.932216 4.349292 4.377914 12 H 3.956979 3.586553 4.349292 4.308906 3.742773 13 C 3.492641 2.529049 4.377914 3.742773 1.556840 14 H 4.014044 3.720748 4.921907 3.704234 2.921119 15 H 4.441797 3.442480 5.379743 4.591566 2.165579 16 H 3.769369 2.682290 4.470947 4.271552 2.172194 6 7 8 9 10 6 H 0.000000 7 H 2.474287 0.000000 8 H 3.068196 1.751988 0.000000 9 C 4.014045 4.441797 3.769369 0.000000 10 C 3.720748 3.442480 2.682290 1.315710 0.000000 11 H 4.921908 5.379743 4.470947 1.073436 2.091304 12 H 3.704235 4.591566 4.271553 1.074582 2.092187 13 C 2.921120 2.165579 2.172194 2.506403 1.507629 14 H 4.487854 3.812205 2.661786 2.072495 1.077274 15 H 3.812205 2.391761 2.563673 3.253147 2.131461 16 H 2.661787 2.563673 3.056126 2.652998 2.141372 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486471 2.766981 0.000000 14 H 2.415552 3.042185 2.195314 0.000000 15 H 4.145221 3.603807 1.085974 2.474287 0.000000 16 H 3.721358 2.477120 1.084479 3.068196 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930092 2.4943844 1.9086793 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5858757399 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) = -231.690988530 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.35D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383499 -0.000483699 0.000159994 2 6 -0.000101613 0.000439297 0.000069846 3 1 -0.000042403 -0.000010712 0.000023602 4 1 -0.000132534 -0.000126076 -0.000219676 5 6 -0.000020459 0.000060718 -0.000057338 6 1 0.000085033 0.000109871 0.000215278 7 1 0.000003963 0.000014433 -0.000014082 8 1 -0.000011260 -0.000003670 -0.000017921 9 6 0.000383239 -0.000483897 -0.000160003 10 6 0.000101848 0.000439237 -0.000069838 11 1 0.000042397 -0.000010735 -0.000023602 12 1 0.000132465 -0.000126149 0.000219669 13 6 0.000020493 0.000060704 0.000057340 14 1 -0.000084972 0.000109918 -0.000215272 15 1 -0.000003955 0.000014435 0.000014083 16 1 0.000011258 -0.000003677 0.000017922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483897 RMS 0.000179458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99686 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919136 1.091560 0.388876 2 6 0 -1.540056 0.023278 -0.279061 3 1 0 -2.485066 1.877529 -0.073952 4 1 0 -1.675015 1.227609 1.426564 5 6 0 -0.722603 -1.108753 0.289444 6 1 0 -1.796079 -0.073076 -1.321075 7 1 0 -1.196310 -2.054955 0.044720 8 1 0 -0.676856 -1.034171 1.370453 9 6 0 1.919721 1.090537 -0.388859 10 6 0 1.540069 0.022448 0.279061 11 1 0 2.486072 1.876195 0.073981 12 1 0 1.675673 1.226734 -1.426545 13 6 0 0.722008 -1.109135 -0.289462 14 1 0 1.796039 -0.074060 1.321074 15 1 0 1.195208 -2.055595 -0.044752 16 1 0 0.676301 -1.034511 -1.370470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074664 2.092315 1.824863 0.000000 5 C 2.506583 1.507621 3.486576 2.767439 0.000000 6 H 2.072547 1.077323 2.415550 3.042361 2.195165 7 H 3.246764 2.131208 4.139976 3.593589 1.086088 8 H 2.650563 2.141077 3.719398 2.472876 1.084544 9 C 3.916848 3.622314 4.485607 4.029476 3.504119 10 C 3.622314 3.130283 4.446083 3.620212 2.529705 11 H 4.485607 4.446083 4.973339 4.423210 4.387703 12 H 4.029476 3.620213 4.423211 4.400834 3.761761 13 C 3.504119 2.529705 4.387702 3.761760 1.556288 14 H 4.003772 3.701275 4.907408 3.708596 2.911771 15 H 4.448793 3.443586 5.386533 4.602432 2.164762 16 H 3.788373 2.687440 4.489452 4.297589 2.172040 6 7 8 9 10 6 H 0.000000 7 H 2.480516 0.000000 8 H 3.069314 1.751971 0.000000 9 C 4.003773 4.448793 3.788373 0.000000 10 C 3.701276 3.443586 2.687440 1.315700 0.000000 11 H 4.907409 5.386533 4.489452 1.073421 2.091258 12 H 3.708597 4.602432 4.297590 1.074664 2.092315 13 C 2.911771 2.164762 2.172040 2.506583 1.507621 14 H 4.459178 3.808829 2.653198 2.072547 1.077323 15 H 3.808829 2.393191 2.559441 3.246764 2.131208 16 H 2.653198 2.559441 3.056745 2.650563 2.141077 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 C 3.486576 2.767439 0.000000 14 H 2.415549 3.042361 2.195165 0.000000 15 H 4.139976 3.593589 1.086088 2.480516 0.000000 16 H 3.719398 2.472876 1.084544 3.069314 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296551 2.4627156 1.8970527 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3784442348 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) = -231.691084000 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.36D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317771 -0.000476105 0.000150933 2 6 -0.000101442 0.000444015 0.000070861 3 1 -0.000035675 -0.000008690 0.000027136 4 1 -0.000125302 -0.000127340 -0.000250728 5 6 -0.000023350 0.000043455 -0.000062216 6 1 0.000085032 0.000111534 0.000245060 7 1 0.000006736 0.000018578 -0.000014163 8 1 -0.000012899 -0.000005306 -0.000024872 9 6 0.000317516 -0.000476270 -0.000150941 10 6 0.000101680 0.000443957 -0.000070854 11 1 0.000035670 -0.000008709 -0.000027136 12 1 0.000125232 -0.000127410 0.000250722 13 6 0.000023373 0.000043440 0.000062217 14 1 -0.000084971 0.000111583 -0.000245055 15 1 -0.000006726 0.000018581 0.000014163 16 1 0.000012896 -0.000005313 0.000024872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476270 RMS 0.000176445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31111 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941016 1.082500 0.398963 2 6 0 -1.537705 0.030055 -0.279826 3 1 0 -2.504790 1.871336 -0.061578 4 1 0 -1.720086 1.202109 1.443918 5 6 0 -0.723720 -1.105874 0.285878 6 1 0 -1.771351 -0.050105 -1.328484 7 1 0 -1.197667 -2.050150 0.033801 8 1 0 -0.683389 -1.037266 1.367561 9 6 0 1.941596 1.081466 -0.398946 10 6 0 1.537721 0.029226 0.279826 11 1 0 2.505793 1.869992 0.061608 12 1 0 1.720731 1.201210 -1.443899 13 6 0 0.723127 -1.106257 -0.285896 14 1 0 1.771324 -0.051075 1.328484 15 1 0 1.196568 -2.050791 -0.033833 16 1 0 0.682833 -1.037610 -1.367577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074731 2.092431 1.824869 0.000000 5 C 2.506707 1.507623 3.486649 2.767777 0.000000 6 H 2.072596 1.077358 2.415558 3.042513 2.195073 7 H 3.240279 2.131019 4.134698 3.583091 1.086198 8 H 2.648248 2.140774 3.717514 2.468881 1.084606 9 C 3.963753 3.636646 4.528583 4.101052 3.515302 10 C 3.636646 3.125933 4.455538 3.652954 2.530336 11 H 4.528583 4.455539 5.012097 4.496099 4.397253 12 H 4.101052 3.652954 4.496099 4.492072 3.780225 13 C 3.515302 2.530336 4.397252 3.780225 1.555728 14 H 3.991299 3.680070 4.890101 3.711299 2.902562 15 H 4.455251 3.444805 5.392950 4.612156 2.163929 16 H 3.807902 2.693306 4.508718 4.323756 2.171858 6 7 8 9 10 6 H 0.000000 7 H 2.486989 0.000000 8 H 3.070311 1.751951 0.000000 9 C 3.991300 4.455251 3.807902 0.000000 10 C 3.680070 3.444805 2.693306 1.315696 0.000000 11 H 4.890101 5.392950 4.508719 1.073407 2.091221 12 H 3.711300 4.612156 4.323757 1.074731 2.092431 13 C 2.902562 2.163929 2.171858 2.506707 1.507623 14 H 4.428321 3.806233 2.645697 2.072596 1.077358 15 H 3.806233 2.395190 2.554482 3.240279 2.131019 16 H 2.645697 2.554482 3.057375 2.648248 2.140774 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767777 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 4.134698 3.583091 1.086198 2.486989 0.000000 16 H 3.717514 2.468881 1.084606 3.070311 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671683 2.4328805 1.8859967 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1874661359 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) = -231.691172826 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.42D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267345 -0.000466963 0.000139443 2 6 -0.000104202 0.000442609 0.000073599 3 1 -0.000030538 -0.000007916 0.000029830 4 1 -0.000116700 -0.000125370 -0.000274955 5 6 -0.000024760 0.000031407 -0.000063174 6 1 0.000082054 0.000109939 0.000268398 7 1 0.000009235 0.000022392 -0.000013276 8 1 -0.000013761 -0.000005974 -0.000030532 9 6 0.000267095 -0.000467102 -0.000139451 10 6 0.000104439 0.000442552 -0.000073591 11 1 0.000030533 -0.000007932 -0.000029830 12 1 0.000116632 -0.000125436 0.000274951 13 6 0.000024777 0.000031392 0.000063175 14 1 -0.000081995 0.000109987 -0.000268394 15 1 -0.000009223 0.000022397 0.000013277 16 1 0.000013758 -0.000005982 0.000030532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467102 RMS 0.000173965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62540 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962406 1.073205 0.408968 2 6 0 -1.534962 0.037241 -0.280330 3 1 0 -2.523659 1.865357 -0.048922 4 1 0 -1.764957 1.175346 1.460514 5 6 0 -0.724908 -1.103145 0.282077 6 1 0 -1.745903 -0.025713 -1.334981 7 1 0 -1.199170 -2.045194 0.021932 8 1 0 -0.690323 -1.041179 1.364417 9 6 0 1.962981 1.072159 -0.408951 10 6 0 1.534981 0.036413 0.280330 11 1 0 2.524659 1.864003 0.048952 12 1 0 1.765587 1.174422 -1.460495 13 6 0 0.724317 -1.103529 -0.282095 14 1 0 1.745889 -0.026670 1.334981 15 1 0 1.198074 -2.045837 -0.021964 16 1 0 0.689764 -1.041527 -1.364434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092539 1.824867 0.000000 5 C 2.506791 1.507636 3.486698 2.768020 0.000000 6 H 2.072644 1.077381 2.415574 3.042647 2.195032 7 H 3.233689 2.130881 4.129371 3.572326 1.086305 8 H 2.646072 2.140467 3.715723 2.465168 1.084664 9 C 4.009696 3.650097 4.570419 4.171699 3.526219 10 C 3.650097 3.120720 4.463855 3.685050 2.530948 11 H 4.570419 4.463855 5.049267 4.568103 4.406586 12 H 4.171699 3.685051 4.568103 4.582253 3.798215 13 C 3.526219 2.530948 4.406586 3.798215 1.555167 14 H 3.977270 3.657498 4.870728 3.713036 2.893483 15 H 4.461250 3.446077 5.399023 4.620964 2.163092 16 H 3.827670 2.699709 4.528425 4.349772 2.171657 6 7 8 9 10 6 H 0.000000 7 H 2.493679 0.000000 8 H 3.071184 1.751925 0.000000 9 C 3.977270 4.461250 3.827670 0.000000 10 C 3.657498 3.446077 2.699709 1.315699 0.000000 11 H 4.870728 5.399023 4.528425 1.073393 2.091191 12 H 3.713037 4.620964 4.349772 1.074787 2.092539 13 C 2.893483 2.163092 2.171657 2.506791 1.507636 14 H 4.395601 3.804197 2.639171 2.072644 1.077381 15 H 3.804197 2.397645 2.549006 3.233689 2.130881 16 H 2.639171 2.549006 3.057984 2.646072 2.140467 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486698 2.768020 0.000000 14 H 2.415574 3.042647 2.195032 0.000000 15 H 4.129371 3.572326 1.086305 2.493679 0.000000 16 H 3.715723 2.465168 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060310 2.4044614 1.8753149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0094569103 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) = -231.691255860 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-15 1.47D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225974 -0.000456925 0.000125903 2 6 -0.000108928 0.000437415 0.000077564 3 1 -0.000026577 -0.000007766 0.000031632 4 1 -0.000106817 -0.000121029 -0.000293720 5 6 -0.000025105 0.000022977 -0.000061674 6 1 0.000076753 0.000105993 0.000286489 7 1 0.000011233 0.000025477 -0.000011866 8 1 -0.000014002 -0.000006031 -0.000034731 9 6 0.000225729 -0.000457042 -0.000125910 10 6 0.000109162 0.000437356 -0.000077557 11 1 0.000026573 -0.000007779 -0.000031632 12 1 0.000106751 -0.000121090 0.000293716 13 6 0.000025117 0.000022962 0.000061674 14 1 -0.000076696 0.000106038 -0.000286486 15 1 -0.000011219 0.000025483 0.000011867 16 1 0.000013999 -0.000006039 0.000034731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457042 RMS 0.000171455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93970 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983450 1.063677 0.418790 2 6 0 -1.531955 0.044752 -0.280519 3 1 0 -2.541958 1.859456 -0.036125 4 1 0 -1.809645 1.147531 1.476158 5 6 0 -0.726127 -1.100487 0.278148 6 1 0 -1.719994 -0.000193 -1.340424 7 1 0 -1.200747 -2.040068 0.009444 8 1 0 -0.697467 -1.045658 1.361099 9 6 0 1.984020 1.062620 -0.418773 10 6 0 1.531979 0.043926 0.280520 11 1 0 2.542955 1.858093 0.036155 12 1 0 1.810260 1.146584 -1.476140 13 6 0 0.725537 -1.100872 -0.278165 14 1 0 1.719994 -0.001136 1.340424 15 1 0 1.199653 -2.040711 -0.009476 16 1 0 0.696906 -1.046010 -1.361116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092641 1.824862 0.000000 5 C 2.506840 1.507660 3.486729 2.768181 0.000000 6 H 2.072694 1.077393 2.415598 3.042768 2.195038 7 H 3.226983 2.130786 4.123980 3.561291 1.086406 8 H 2.644048 2.140158 3.714038 2.461758 1.084718 9 C 4.054915 3.662957 4.611491 4.241447 3.536895 10 C 3.662957 3.114877 4.471396 3.716712 2.531547 11 H 4.611491 4.471396 5.085427 4.639357 4.415728 12 H 4.241447 3.716712 4.639357 4.671164 3.815771 13 C 3.536895 2.531547 4.415728 3.815771 1.554610 14 H 3.962163 3.633832 4.849838 3.714325 2.884530 15 H 4.466854 3.447362 5.404783 4.629025 2.162262 16 H 3.847487 2.706524 4.548360 4.375448 2.171446 6 7 8 9 10 6 H 0.000000 7 H 2.500570 0.000000 8 H 3.071935 1.751889 0.000000 9 C 3.962163 4.466854 3.847487 0.000000 10 C 3.633832 3.447362 2.706524 1.315709 0.000000 11 H 4.849838 5.404783 4.548360 1.073380 2.091169 12 H 3.714325 4.629025 4.375448 1.074833 2.092641 13 C 2.884530 2.162262 2.171446 2.506840 1.507660 14 H 4.361245 3.802562 2.633547 2.072694 1.077393 15 H 3.802562 2.400475 2.543162 3.226983 2.130786 16 H 2.633547 2.543162 3.058551 2.644048 2.140158 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486729 2.768181 0.000000 14 H 2.415598 3.042768 2.195038 0.000000 15 H 4.123980 3.561291 1.086406 2.500570 0.000000 16 H 3.714038 2.461758 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466383 2.3771447 1.8648599 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8416980061 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) = -231.691333364 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188961 -0.000445859 0.000110468 2 6 -0.000115196 0.000429498 0.000082229 3 1 -0.000023378 -0.000007883 0.000032618 4 1 -0.000095764 -0.000114895 -0.000308431 5 6 -0.000024653 0.000016845 -0.000058451 6 1 0.000069668 0.000100285 0.000300607 7 1 0.000012743 0.000027788 -0.000010122 8 1 -0.000013756 -0.000005678 -0.000037654 9 6 0.000188722 -0.000445957 -0.000110476 10 6 0.000115426 0.000429436 -0.000082222 11 1 0.000023374 -0.000007895 -0.000032618 12 1 0.000095702 -0.000114951 0.000308428 13 6 0.000024662 0.000016831 0.000058452 14 1 -0.000069614 0.000100327 -0.000300605 15 1 -0.000012728 0.000027795 0.000010122 16 1 0.000013753 -0.000005686 0.000037654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445957 RMS 0.000168650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25400 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004254 1.053916 0.428362 2 6 0 -1.528783 0.052527 -0.280358 3 1 0 -2.559899 1.853537 -0.023282 4 1 0 -1.854159 1.118815 1.490723 5 6 0 -0.727346 -1.097845 0.274166 6 1 0 -1.693822 0.026243 -1.344715 7 1 0 -1.202349 -2.034755 -0.003427 8 1 0 -0.704688 -1.050519 1.357663 9 6 0 2.004819 1.052848 -0.428345 10 6 0 1.528811 0.051703 0.280359 11 1 0 2.560893 1.852164 0.023311 12 1 0 1.854758 1.117844 -1.490705 13 6 0 0.726758 -1.098230 -0.274183 14 1 0 1.693835 0.025314 1.344715 15 1 0 1.201258 -2.035400 0.003394 16 1 0 0.704125 -1.050875 -1.357679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074873 2.092742 1.824855 0.000000 5 C 2.506859 1.507697 3.486744 2.768266 0.000000 6 H 2.072747 1.077397 2.415632 3.042881 2.195091 7 H 3.220153 2.130727 4.118514 3.549978 1.086502 8 H 2.642181 2.139849 3.712460 2.458658 1.084767 9 C 4.099588 3.675444 4.652078 4.310323 3.547355 10 C 3.675443 3.108582 4.478432 3.748092 2.532142 11 H 4.652078 4.478432 5.121004 4.709966 4.424703 12 H 4.310323 3.748092 4.709966 4.758674 3.832925 13 C 3.547355 2.532142 4.424703 3.832925 1.554061 14 H 3.946339 3.609276 4.827844 3.715552 2.875706 15 H 4.472111 3.448634 5.410254 4.636463 2.161445 16 H 3.867222 2.713668 4.568378 4.400655 2.171229 6 7 8 9 10 6 H 0.000000 7 H 2.507651 0.000000 8 H 3.072563 1.751843 0.000000 9 C 3.946339 4.472111 3.867222 0.000000 10 C 3.609276 3.448634 2.713668 1.315727 0.000000 11 H 4.827844 5.410254 4.568378 1.073368 2.091155 12 H 3.715552 4.636463 4.400655 1.074873 2.092742 13 C 2.875706 2.161445 2.171229 2.506859 1.507697 14 H 4.325420 3.801218 2.628783 2.072747 1.077397 15 H 3.801218 2.403617 2.537058 3.220153 2.130727 16 H 2.628783 2.537058 3.059058 2.642181 2.139849 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486744 2.768266 0.000000 14 H 2.415632 3.042881 2.195091 0.000000 15 H 4.118514 3.549978 1.086502 2.507651 0.000000 16 H 3.712460 2.458658 1.084767 3.072563 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893101 2.3507014 1.8545236 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6821177965 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) = -231.691405135 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.54D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152881 -0.000433193 0.000093099 2 6 -0.000122881 0.000419094 0.000087108 3 1 -0.000020593 -0.000008071 0.000032867 4 1 -0.000083577 -0.000107272 -0.000320106 5 6 -0.000023557 0.000012045 -0.000053796 6 1 0.000061143 0.000093127 0.000311655 7 1 0.000013845 0.000029382 -0.000008099 8 1 -0.000013113 -0.000005021 -0.000039535 9 6 0.000152649 -0.000433273 -0.000093106 10 6 0.000123106 0.000419029 -0.000087102 11 1 0.000020589 -0.000008082 -0.000032867 12 1 0.000083520 -0.000107322 0.000320103 13 6 0.000023564 0.000012031 0.000053796 14 1 -0.000061093 0.000093165 -0.000311653 15 1 -0.000013829 0.000029390 0.000008099 16 1 0.000013111 -0.000005029 0.000039535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433273 RMS 0.000165399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56830 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024901 1.043922 0.437636 2 6 0 -1.525523 0.060518 -0.279822 3 1 0 -2.577648 1.847522 -0.010460 4 1 0 -1.898498 1.089316 1.504119 5 6 0 -0.728547 -1.095171 0.270189 6 1 0 -1.667549 0.053427 -1.347788 7 1 0 -1.203941 -2.029246 -0.016499 8 1 0 -0.711886 -1.055621 1.354151 9 6 0 2.025460 1.042844 -0.437620 10 6 0 1.525555 0.059696 0.279822 11 1 0 2.578638 1.846139 0.010489 12 1 0 1.899082 1.088322 -1.504101 13 6 0 0.727959 -1.095558 -0.270207 14 1 0 1.667577 0.052512 1.347789 15 1 0 1.202853 -2.029891 0.016467 16 1 0 0.711320 -1.055981 -1.354168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 C 2.506849 1.507747 3.486744 2.768276 0.000000 6 H 2.072805 1.077392 2.415679 3.042988 2.195189 7 H 3.213188 2.130697 4.112959 3.538378 1.086593 8 H 2.640471 2.139541 3.710993 2.455869 1.084811 9 C 4.143850 3.687729 4.692396 4.378351 3.557619 10 C 3.687729 3.101981 4.485183 3.779307 2.532743 11 H 4.692396 4.485183 5.156330 4.780007 4.433534 12 H 4.378351 3.779307 4.780007 4.844689 3.849699 13 C 3.557619 2.532743 4.433534 3.849699 1.553524 14 H 3.930097 3.584002 4.805085 3.717028 2.867020 15 H 4.477064 3.449875 5.415463 4.643376 2.160643 16 H 3.886780 2.721077 4.588376 4.425297 2.171011 6 7 8 9 10 6 H 0.000000 7 H 2.514913 0.000000 8 H 3.073069 1.751784 0.000000 9 C 3.930097 4.477064 3.886780 0.000000 10 C 3.584002 3.449875 2.721077 1.315753 0.000000 11 H 4.805085 5.415463 4.588376 1.073356 2.091149 12 H 3.717028 4.643376 4.425297 1.074906 2.092840 13 C 2.867020 2.160643 2.171011 2.506849 1.507747 14 H 4.288263 3.800080 2.624851 2.072805 1.077392 15 H 3.800080 2.407019 2.530776 3.213188 2.130697 16 H 2.624851 2.530776 3.059495 2.640471 2.139541 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415679 3.042988 2.195189 0.000000 15 H 4.112959 3.538378 1.086593 2.514913 0.000000 16 H 3.710993 2.455869 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343211 2.3249554 1.8442229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5290421757 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) = -231.691470585 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-15 1.56D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115222 -0.000418189 0.000073627 2 6 -0.000131991 0.000406012 0.000091783 3 1 -0.000017961 -0.000008203 0.000032398 4 1 -0.000070222 -0.000098279 -0.000329280 5 6 -0.000021888 0.000007903 -0.000047758 6 1 0.000051361 0.000084654 0.000320070 7 1 0.000014602 0.000030294 -0.000005803 8 1 -0.000012119 -0.000004112 -0.000040519 9 6 0.000114998 -0.000418249 -0.000073634 10 6 0.000132208 0.000405942 -0.000091776 11 1 0.000017957 -0.000008212 -0.000032398 12 1 0.000070169 -0.000098322 0.000329278 13 6 0.000021892 0.000007890 0.000047758 14 1 -0.000051315 0.000084687 -0.000320068 15 1 -0.000014586 0.000030302 0.000005803 16 1 0.000012117 -0.000004119 0.000040519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418249 RMS 0.000161602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88261 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045461 1.033696 0.446575 2 6 0 -1.522252 0.068684 -0.278890 3 1 0 -2.595355 1.841340 0.002282 4 1 0 -1.942655 1.059141 1.516279 5 6 0 -0.729711 -1.092426 0.266268 6 1 0 -1.641332 0.081206 -1.349596 7 1 0 -1.205493 -2.023531 -0.029613 8 1 0 -0.718973 -1.060835 1.350606 9 6 0 2.046015 1.032606 -0.446558 10 6 0 1.522288 0.067864 0.278891 11 1 0 2.596342 1.839948 -0.002253 12 1 0 1.943222 1.058123 -1.516262 13 6 0 0.729125 -1.092813 -0.266285 14 1 0 1.641376 0.080305 1.349598 15 1 0 1.204408 -2.024177 0.029581 16 1 0 0.718404 -1.061199 -1.350623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074934 2.092935 1.824839 0.000000 5 C 2.506811 1.507812 3.486732 2.768213 0.000000 6 H 2.072869 1.077380 2.415741 3.043089 2.195333 7 H 3.206078 2.130689 4.107305 3.526479 1.086679 8 H 2.638921 2.139236 3.709637 2.453394 1.084851 9 C 4.187823 3.699971 4.732634 4.445550 3.567707 10 C 3.699971 3.095214 4.491850 3.810458 2.533364 11 H 4.732634 4.491850 5.191699 4.849545 4.442246 12 H 4.445550 3.810458 4.849545 4.929132 3.866115 13 C 3.567707 2.533364 4.442246 3.866115 1.553002 14 H 3.913715 3.558180 4.781881 3.719029 2.858488 15 H 4.481754 3.451072 5.420439 4.649852 2.159860 16 H 3.906079 2.728697 4.608263 4.449292 2.170794 6 7 8 9 10 6 H 0.000000 7 H 2.522346 0.000000 8 H 3.073451 1.751710 0.000000 9 C 3.913715 4.481754 3.906079 0.000000 10 C 3.558180 3.451072 2.728697 1.315787 0.000000 11 H 4.781881 5.420439 4.608263 1.073344 2.091152 12 H 3.719029 4.649852 4.449292 1.074934 2.092935 13 C 2.858488 2.159860 2.170794 2.506811 1.507812 14 H 4.249920 3.799080 2.621726 2.072869 1.077380 15 H 3.799080 2.410628 2.524387 3.206077 2.130689 16 H 2.621726 2.524387 3.059851 2.638921 2.139236 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768213 0.000000 14 H 2.415741 3.043089 2.195333 0.000000 15 H 4.107305 3.526479 1.086679 2.522346 0.000000 16 H 3.709637 2.453394 1.084851 3.073451 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819331 2.2997538 1.8338852 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3809412945 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) = -231.691528801 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 1.56D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074090 -0.000400088 0.000051851 2 6 -0.000142545 0.000389895 0.000095891 3 1 -0.000015290 -0.000008173 0.000031169 4 1 -0.000055636 -0.000087946 -0.000336030 5 6 -0.000019673 0.000003951 -0.000040307 6 1 0.000040420 0.000074925 0.000325852 7 1 0.000015034 0.000030493 -0.000003239 8 1 -0.000010793 -0.000002987 -0.000040644 9 6 0.000073876 -0.000400127 -0.000051857 10 6 0.000142754 0.000389820 -0.000095884 11 1 0.000015285 -0.000008181 -0.000031169 12 1 0.000055589 -0.000087982 0.000336029 13 6 0.000019675 0.000003939 0.000040307 14 1 -0.000040380 0.000074952 -0.000325851 15 1 -0.000015018 0.000030501 0.000003239 16 1 0.000010792 -0.000002993 0.000040644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400127 RMS 0.000157215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19691 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066010 1.023235 0.455141 2 6 0 -1.519050 0.076979 -0.277549 3 1 0 -2.613178 1.834915 0.014883 4 1 0 -1.986612 1.028401 1.527150 5 6 0 -0.730821 -1.089564 0.262456 6 1 0 -1.615348 0.109421 -1.350107 7 1 0 -1.206979 -2.017604 -0.042600 8 1 0 -0.725854 -1.066028 1.347076 9 6 0 2.066558 1.022134 -0.455125 10 6 0 1.519092 0.076160 0.277551 11 1 0 2.614161 1.833514 -0.014853 12 1 0 1.987163 1.027361 -1.527134 13 6 0 0.730237 -1.089952 -0.262474 14 1 0 1.615406 0.108534 1.350108 15 1 0 1.205897 -2.018251 0.042568 16 1 0 0.725282 -1.066396 -1.347093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 C 2.506746 1.507891 3.486709 2.768076 0.000000 6 H 2.072938 1.077360 2.415820 3.043184 2.195521 7 H 3.198809 2.130697 4.101537 3.514270 1.086758 8 H 2.637534 2.138933 3.708396 2.451239 1.084887 9 C 4.231631 3.712336 4.772992 4.511945 3.577642 10 C 3.712336 3.088437 4.498651 3.841643 2.534018 11 H 4.772992 4.498651 5.227424 4.918648 4.450864 12 H 4.511945 3.841643 4.918648 5.011941 3.882196 13 C 3.577642 2.534018 4.450864 3.882196 1.552495 14 H 3.897495 3.532009 4.758587 3.721833 2.850124 15 H 4.486227 3.452217 5.425218 4.655985 2.159094 16 H 3.925037 2.736469 4.627948 4.472564 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529936 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897495 4.486227 3.925037 0.000000 10 C 3.532009 3.452217 2.736469 1.315827 0.000000 11 H 4.758587 5.425218 4.627948 1.073334 2.091165 12 H 3.721833 4.655985 4.472564 1.074958 2.093027 13 C 2.850124 2.159094 2.170581 2.506746 1.507891 14 H 4.210574 3.798152 2.619371 2.072938 1.077360 15 H 3.798152 2.414378 2.517962 3.198809 2.130697 16 H 2.619371 2.517962 3.060122 2.637534 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415820 3.043184 2.195521 0.000000 15 H 4.101537 3.514270 1.086758 2.529936 0.000000 16 H 3.708396 2.451239 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324276 2.2749414 1.8234371 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2362010987 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) = -231.691578608 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 1.55D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027996 -0.000378184 0.000027608 2 6 -0.000154446 0.000370395 0.000099126 3 1 -0.000012428 -0.000007865 0.000029078 4 1 -0.000039782 -0.000076300 -0.000339999 5 6 -0.000016939 -0.000000169 -0.000031455 6 1 0.000028407 0.000064008 0.000328582 7 1 0.000015107 0.000029869 -0.000000452 8 1 -0.000009147 -0.000001696 -0.000039833 9 6 0.000027794 -0.000378198 -0.000027615 10 6 0.000154644 0.000370313 -0.000099120 11 1 0.000012424 -0.000007871 -0.000029078 12 1 0.000039741 -0.000076326 0.000339998 13 6 0.000016939 -0.000000179 0.000031456 14 1 -0.000028373 0.000064028 -0.000328581 15 1 -0.000015091 0.000029878 0.000000452 16 1 0.000009146 -0.000001701 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378198 RMS 0.000152267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51121 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62856 4 -0.00965 0.94280 5 -0.01551 1.25701 6 -0.02166 1.57120 7 -0.02766 1.88537 8 -0.03323 2.19949 9 -0.03821 2.51351 10 -0.04254 2.82742 11 -0.04628 3.14131 12 -0.04953 3.45533 13 -0.05238 3.76949 14 -0.05490 4.08372 15 -0.05711 4.39799 16 -0.05906 4.71228 17 -0.06078 5.02657 18 -0.06230 5.34086 19 -0.06363 5.65516 20 -0.06480 5.96945 21 -0.06583 6.28374 22 -0.06674 6.59805 23 -0.06753 6.91235 24 -0.06823 7.22667 25 -0.06883 7.54100 26 -0.06936 7.85532 27 -0.06980 8.16963 28 -0.07018 8.48393 29 -0.07050 8.79818 30 -0.07077 9.11238 31 -0.07098 9.42650 32 -0.07117 9.74054 33 -0.07132 10.05453 34 -0.07145 10.36855 35 -0.07156 10.68266 36 -0.07167 10.99686 37 -0.07176 11.31111 38 -0.07185 11.62540 39 -0.07193 11.93970 40 -0.07201 12.25400 41 -0.07208 12.56830 42 -0.07215 12.88261 43 -0.07221 13.19691 44 -0.07226 13.51121 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066010 1.023235 0.455141 2 6 0 -1.519050 0.076979 -0.277549 3 1 0 -2.613178 1.834915 0.014883 4 1 0 -1.986612 1.028401 1.527150 5 6 0 -0.730821 -1.089564 0.262456 6 1 0 -1.615348 0.109421 -1.350107 7 1 0 -1.206979 -2.017604 -0.042600 8 1 0 -0.725854 -1.066028 1.347076 9 6 0 2.066558 1.022134 -0.455125 10 6 0 1.519092 0.076160 0.277551 11 1 0 2.614161 1.833514 -0.014853 12 1 0 1.987163 1.027361 -1.527134 13 6 0 0.730237 -1.089952 -0.262474 14 1 0 1.615406 0.108534 1.350108 15 1 0 1.205897 -2.018251 0.042568 16 1 0 0.725282 -1.066396 -1.347093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 C 2.506746 1.507891 3.486709 2.768076 0.000000 6 H 2.072938 1.077360 2.415820 3.043184 2.195521 7 H 3.198809 2.130697 4.101537 3.514270 1.086758 8 H 2.637534 2.138933 3.708396 2.451239 1.084887 9 C 4.231631 3.712336 4.772992 4.511945 3.577642 10 C 3.712336 3.088437 4.498651 3.841643 2.534018 11 H 4.772992 4.498651 5.227424 4.918648 4.450864 12 H 4.511945 3.841643 4.918648 5.011941 3.882196 13 C 3.577642 2.534018 4.450864 3.882196 1.552495 14 H 3.897495 3.532009 4.758587 3.721833 2.850124 15 H 4.486227 3.452217 5.425218 4.655985 2.159094 16 H 3.925037 2.736469 4.627948 4.472564 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529936 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897495 4.486227 3.925037 0.000000 10 C 3.532009 3.452217 2.736469 1.315827 0.000000 11 H 4.758587 5.425218 4.627948 1.073334 2.091165 12 H 3.721833 4.655985 4.472564 1.074958 2.093027 13 C 2.850124 2.159094 2.170581 2.506746 1.507891 14 H 4.210574 3.798152 2.619371 2.072938 1.077360 15 H 3.798152 2.414378 2.517962 3.198809 2.130697 16 H 2.619371 2.517962 3.060122 2.637534 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415820 3.043184 2.195521 0.000000 15 H 4.101537 3.514270 1.086758 2.529936 0.000000 16 H 3.708396 2.451239 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324276 2.2749414 1.8234371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185860 0.548310 0.396277 0.399826 -0.078620 -0.040427 2 C 0.548310 5.267899 -0.051179 -0.054758 0.268847 0.398272 3 H 0.396277 -0.051179 0.467700 -0.021811 0.002621 -0.002170 4 H 0.399826 -0.054758 -0.021811 0.471515 -0.002003 0.002328 5 C -0.078620 0.268847 0.002621 -0.002003 5.459647 -0.041344 6 H -0.040427 0.398272 -0.002170 0.002328 -0.041344 0.462425 7 H 0.000915 -0.048454 -0.000063 0.000067 0.387635 -0.000442 8 H 0.001886 -0.049949 0.000054 0.002350 0.391173 0.002264 9 C -0.000011 0.000819 0.000009 0.000002 0.000742 0.000025 10 C 0.000819 0.001073 0.000007 0.000060 -0.091710 0.000144 11 H 0.000009 0.000007 0.000000 0.000000 -0.000071 0.000000 12 H 0.000002 0.000060 0.000000 0.000000 -0.000006 0.000032 13 C 0.000742 -0.091710 -0.000071 -0.000006 0.246642 -0.000211 14 H 0.000025 0.000144 0.000000 0.000032 -0.000211 0.000013 15 H -0.000048 0.003914 0.000001 0.000000 -0.044728 -0.000032 16 H 0.000118 -0.001502 0.000000 0.000006 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000819 0.000009 0.000002 2 C -0.048454 -0.049949 0.000819 0.001073 0.000007 0.000060 3 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 4 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 5 C 0.387635 0.391173 0.000742 -0.091710 -0.000071 -0.000006 6 H -0.000442 0.002264 0.000025 0.000144 0.000000 0.000032 7 H 0.504489 -0.023300 -0.000048 0.003914 0.000001 0.000000 8 H -0.023300 0.500304 0.000118 -0.001502 0.000000 0.000006 9 C -0.000048 0.000118 5.185860 0.548310 0.396277 0.399826 10 C 0.003914 -0.001502 0.548310 5.267899 -0.051179 -0.054758 11 H 0.000001 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000006 0.399826 -0.054758 -0.021811 0.471515 13 C -0.044728 -0.041275 -0.078620 0.268847 0.002621 -0.002003 14 H -0.000032 0.001932 -0.040427 0.398272 -0.002170 0.002328 15 H -0.001539 -0.000988 0.000915 -0.048454 -0.000063 0.000067 16 H -0.000988 0.002894 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 C -0.091710 0.000144 0.003914 -0.001502 3 H -0.000071 0.000000 0.000001 0.000000 4 H -0.000006 0.000032 0.000000 0.000006 5 C 0.246642 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000988 8 H -0.041275 0.001932 -0.000988 0.002894 9 C -0.078620 -0.040427 0.000915 0.001886 10 C 0.268847 0.398272 -0.048454 -0.049949 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken atomic charges: 1 1 C -0.415684 2 C -0.191793 3 H 0.208624 4 H 0.202393 5 C -0.457339 6 H 0.217191 7 H 0.222573 8 H 0.214034 9 C -0.415684 10 C -0.191793 11 H 0.208624 12 H 0.202393 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004666 2 C 0.025398 5 C -0.020731 9 C -0.004666 10 C 0.025398 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129361 2 C 0.010913 3 H 0.033175 4 H 0.035323 5 C 0.098509 6 H 0.012440 7 H -0.041563 8 H -0.019436 9 C -0.129361 10 C 0.010913 11 H 0.033175 12 H 0.035323 13 C 0.098509 14 H 0.012440 15 H -0.041563 16 H -0.019436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060863 2 C 0.023353 3 H 0.000000 4 H 0.000000 5 C 0.037510 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060863 10 C 0.023353 11 H 0.000000 12 H 0.000000 13 C 0.037510 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1939 ZZ= -36.3213 XY= 0.0010 XZ= 0.5901 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4997 XY= 0.0010 XZ= 0.5901 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0062 YYY= -0.6040 ZZZ= 0.0000 XYY= -0.0043 XXY= 7.6803 XXZ= -0.0004 XZZ= 0.0003 YZZ= 1.1675 YYZ= 0.0005 XYZ= -0.9361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1274 YYYY= -258.8049 ZZZZ= -99.8376 XXXY= 0.0760 XXXZ= 38.0647 YYYX= 0.0363 YYYZ= -0.0098 ZZZX= 28.7121 ZZZY= -0.0084 XXYY= -131.7601 XXZZ= -117.7539 YYZZ= -63.0295 XXYZ= -0.0041 YYXZ= 11.5382 ZZXY= 0.0146 N-N= 2.192362010987D+02 E-N=-9.767337108980D+02 KE= 2.312753316658D+02 Exact polarizability: 49.834 0.003 62.049 -6.364 0.002 55.823 Approx polarizability: 36.609 0.004 52.557 -4.467 0.001 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027996 -0.000378184 0.000027608 2 6 -0.000154446 0.000370395 0.000099126 3 1 -0.000012428 -0.000007865 0.000029078 4 1 -0.000039782 -0.000076300 -0.000339999 5 6 -0.000016939 -0.000000169 -0.000031455 6 1 0.000028407 0.000064008 0.000328582 7 1 0.000015107 0.000029869 -0.000000452 8 1 -0.000009147 -0.000001696 -0.000039833 9 6 0.000027794 -0.000378198 -0.000027615 10 6 0.000154644 0.000370313 -0.000099120 11 1 0.000012424 -0.000007871 -0.000029078 12 1 0.000039741 -0.000076326 0.000339998 13 6 0.000016939 -0.000000179 0.000031456 14 1 -0.000028373 0.000064028 -0.000328581 15 1 -0.000015091 0.000029878 0.000000452 16 1 0.000009146 -0.000001701 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378198 RMS 0.000152267 This type of calculation cannot be archived. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 17:25:18 2012.